Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-46823.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= 46825. 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 26-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=water) ---------------------------------------------------------------------- 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=1,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 4 forward-backward iterations Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75101545 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08458 -24.81426 -24.80594 -19.23042 -14.50619 Alpha occ. eigenvalues -- -14.44223 -14.41077 -14.40917 -14.40437 -10.33910 Alpha occ. eigenvalues -- -10.33546 -10.32470 -10.31527 -10.31239 -10.29463 Alpha occ. eigenvalues -- -10.29211 -10.28973 -10.28850 -10.28828 -10.27965 Alpha occ. eigenvalues -- -10.27418 -10.26745 -10.26664 -10.26586 -10.26113 Alpha occ. eigenvalues -- -10.25879 -10.25745 -10.25583 -10.25460 -10.25052 Alpha occ. eigenvalues -- -10.22701 -8.05306 -5.98999 -5.98639 -5.98380 Alpha occ. eigenvalues -- -1.27051 -1.26752 -1.13197 -1.07083 -1.00964 Alpha occ. eigenvalues -- -0.94900 -0.94331 -0.90825 -0.90675 -0.88401 Alpha occ. eigenvalues -- -0.85337 -0.83524 -0.82562 -0.79780 -0.79130 Alpha occ. eigenvalues -- -0.78946 -0.77072 -0.75363 -0.69648 -0.68065 Alpha occ. eigenvalues -- -0.66232 -0.66149 -0.65913 -0.64795 -0.62892 Alpha occ. eigenvalues -- -0.62201 -0.60960 -0.58707 -0.57989 -0.56711 Alpha occ. eigenvalues -- -0.56131 -0.55685 -0.53949 -0.53646 -0.51692 Alpha occ. eigenvalues -- -0.51367 -0.50384 -0.49670 -0.49309 -0.48690 Alpha occ. eigenvalues -- -0.48295 -0.47502 -0.46619 -0.46377 -0.45786 Alpha occ. eigenvalues -- -0.45372 -0.45102 -0.44845 -0.44643 -0.44043 Alpha occ. eigenvalues -- -0.42986 -0.42030 -0.41828 -0.40697 -0.40402 Alpha occ. eigenvalues -- -0.39266 -0.39050 -0.38637 -0.38221 -0.37859 Alpha occ. eigenvalues -- -0.37580 -0.37424 -0.37253 -0.36862 -0.36068 Alpha occ. eigenvalues -- -0.35122 -0.34099 -0.31990 -0.31232 -0.30963 Alpha occ. eigenvalues -- -0.30582 -0.29705 -0.28971 -0.28580 -0.28404 Alpha occ. eigenvalues -- -0.27570 -0.26124 -0.24087 Alpha virt. eigenvalues -- -0.06315 -0.02786 -0.01295 -0.01124 -0.00222 Alpha virt. eigenvalues -- 0.00158 0.01775 0.03516 0.04040 0.04771 Alpha virt. eigenvalues -- 0.08726 0.09282 0.10548 0.11159 0.11261 Alpha virt. eigenvalues -- 0.12956 0.13362 0.13589 0.14383 0.15134 Alpha virt. eigenvalues -- 0.15376 0.15639 0.16025 0.16251 0.17305 Alpha virt. eigenvalues -- 0.17708 0.18013 0.18117 0.18765 0.18995 Alpha virt. eigenvalues -- 0.19448 0.20382 0.20739 0.21312 0.21899 Alpha virt. eigenvalues -- 0.22280 0.22666 0.23157 0.24188 0.24965 Alpha virt. eigenvalues -- 0.25692 0.25986 0.26605 0.27504 0.27984 Alpha virt. eigenvalues -- 0.29459 0.30589 0.30766 0.31296 0.32797 Alpha virt. eigenvalues -- 0.33545 0.33980 0.35082 0.35980 0.37354 Alpha virt. eigenvalues -- 0.38267 0.38827 0.39550 0.40802 0.41006 Alpha virt. eigenvalues -- 0.44075 0.44404 0.45484 0.45954 0.48904 Alpha virt. eigenvalues -- 0.49412 0.50716 0.50972 0.51638 0.52567 Alpha virt. eigenvalues -- 0.52651 0.53274 0.53542 0.54089 0.54726 Alpha virt. eigenvalues -- 0.54954 0.55219 0.55622 0.55755 0.56906 Alpha virt. eigenvalues -- 0.57650 0.58127 0.58180 0.59082 0.59182 Alpha virt. eigenvalues -- 0.59515 0.59837 0.60034 0.60460 0.60922 Alpha virt. eigenvalues -- 0.61504 0.61960 0.62735 0.62892 0.63686 Alpha virt. eigenvalues -- 0.64380 0.65556 0.65933 0.66206 0.66419 Alpha virt. eigenvalues -- 0.66598 0.67026 0.67325 0.67500 0.68600 Alpha virt. eigenvalues -- 0.69397 0.70838 0.71815 0.71966 0.73388 Alpha virt. eigenvalues -- 0.73509 0.74558 0.75362 0.75701 0.76560 Alpha virt. eigenvalues -- 0.77587 0.78224 0.78994 0.79313 0.79746 Alpha virt. eigenvalues -- 0.80027 0.80662 0.80789 0.81511 0.81842 Alpha virt. eigenvalues -- 0.82501 0.83025 0.83469 0.83801 0.84549 Alpha virt. eigenvalues -- 0.84815 0.85073 0.85318 0.86529 0.87047 Alpha virt. eigenvalues -- 0.87816 0.87857 0.88746 0.88943 0.89300 Alpha virt. eigenvalues -- 0.89884 0.90487 0.91063 0.91457 0.92240 Alpha virt. eigenvalues -- 0.93411 0.94244 0.94867 0.95936 0.96373 Alpha virt. eigenvalues -- 0.96413 0.96957 0.98375 0.99151 0.99602 Alpha virt. eigenvalues -- 1.00274 1.00738 1.01175 1.02726 1.03442 Alpha virt. eigenvalues -- 1.04720 1.05805 1.06188 1.08205 1.09902 Alpha virt. eigenvalues -- 1.11265 1.12588 1.13436 1.14437 1.14765 Alpha virt. eigenvalues -- 1.15835 1.16375 1.17520 1.17784 1.18695 Alpha virt. eigenvalues -- 1.19515 1.20079 1.21992 1.22639 1.22934 Alpha virt. eigenvalues -- 1.23620 1.24058 1.25891 1.26502 1.28394 Alpha virt. eigenvalues -- 1.29146 1.29300 1.30709 1.31414 1.31935 Alpha virt. eigenvalues -- 1.33353 1.33667 1.35024 1.35912 1.36714 Alpha virt. eigenvalues -- 1.37348 1.37694 1.37974 1.38445 1.38582 Alpha virt. eigenvalues -- 1.39145 1.39761 1.40140 1.40700 1.42153 Alpha virt. eigenvalues -- 1.43752 1.43812 1.44347 1.45344 1.46059 Alpha virt. eigenvalues -- 1.47278 1.48287 1.49236 1.50163 1.50774 Alpha virt. eigenvalues -- 1.52392 1.52480 1.52536 1.54006 1.54930 Alpha virt. eigenvalues -- 1.57568 1.59493 1.60704 1.63504 1.63925 Alpha virt. eigenvalues -- 1.65512 1.66554 1.68647 1.69511 1.71140 Alpha virt. eigenvalues -- 1.72740 1.74260 1.75658 1.75773 1.76422 Alpha virt. eigenvalues -- 1.77311 1.77793 1.77904 1.79123 1.80496 Alpha virt. eigenvalues -- 1.80989 1.81195 1.81836 1.82211 1.82654 Alpha virt. eigenvalues -- 1.82753 1.83930 1.85617 1.86474 1.87126 Alpha virt. eigenvalues -- 1.88051 1.89324 1.90073 1.90950 1.92055 Alpha virt. eigenvalues -- 1.92441 1.92909 1.93514 1.93824 1.94036 Alpha virt. eigenvalues -- 1.94223 1.94977 1.96048 1.96705 1.97268 Alpha virt. eigenvalues -- 1.97570 1.98556 1.98919 1.99133 2.00881 Alpha virt. eigenvalues -- 2.01687 2.01811 2.03397 2.04650 2.06008 Alpha virt. eigenvalues -- 2.06348 2.07015 2.07078 2.07395 2.09251 Alpha virt. eigenvalues -- 2.09560 2.10687 2.11516 2.12069 2.13060 Alpha virt. eigenvalues -- 2.13304 2.13801 2.15406 2.16090 2.17302 Alpha virt. eigenvalues -- 2.18616 2.19498 2.21273 2.22513 2.23277 Alpha virt. eigenvalues -- 2.23986 2.25114 2.25653 2.26576 2.26937 Alpha virt. eigenvalues -- 2.27883 2.28364 2.28845 2.29493 2.30477 Alpha virt. eigenvalues -- 2.30958 2.31843 2.32075 2.33283 2.34156 Alpha virt. eigenvalues -- 2.35816 2.36224 2.36724 2.38063 2.38916 Alpha virt. eigenvalues -- 2.39827 2.40753 2.40911 2.41806 2.42359 Alpha virt. eigenvalues -- 2.43188 2.44896 2.46268 2.46739 2.47764 Alpha virt. eigenvalues -- 2.48819 2.49952 2.50185 2.51073 2.51264 Alpha virt. eigenvalues -- 2.52066 2.53611 2.54970 2.55265 2.56700 Alpha virt. eigenvalues -- 2.57939 2.58017 2.58787 2.59443 2.59708 Alpha virt. eigenvalues -- 2.59850 2.60390 2.61339 2.62203 2.62510 Alpha virt. eigenvalues -- 2.62767 2.65113 2.65705 2.66953 2.67374 Alpha virt. eigenvalues -- 2.68488 2.69756 2.70060 2.70297 2.70948 Alpha virt. eigenvalues -- 2.73033 2.74081 2.76034 2.77052 2.77318 Alpha virt. eigenvalues -- 2.78438 2.79663 2.80640 2.81408 2.83501 Alpha virt. eigenvalues -- 2.84477 2.84572 2.85619 2.88164 2.90025 Alpha virt. eigenvalues -- 2.90966 2.92589 2.92687 2.95246 2.95857 Alpha virt. eigenvalues -- 2.97976 2.99589 3.02952 3.05872 3.06552 Alpha virt. eigenvalues -- 3.07067 3.08528 3.10425 3.11993 3.14317 Alpha virt. eigenvalues -- 3.15394 3.19637 3.20459 3.21082 3.21541 Alpha virt. eigenvalues -- 3.25615 3.27218 3.28064 3.32268 3.33613 Alpha virt. eigenvalues -- 3.37502 3.37880 3.40603 3.41989 3.47466 Alpha virt. eigenvalues -- 3.48640 3.49410 3.49863 3.51759 3.53861 Alpha virt. eigenvalues -- 3.56005 3.57916 3.58979 3.80183 3.81386 Alpha virt. eigenvalues -- 3.85750 3.98756 4.04718 4.07737 4.09672 Alpha virt. eigenvalues -- 4.10651 4.12156 4.16233 4.16974 4.17592 Alpha virt. eigenvalues -- 4.19741 4.20892 4.24813 4.30613 4.34193 Alpha virt. eigenvalues -- 4.38337 4.38892 4.43668 4.44743 4.45504 Alpha virt. eigenvalues -- 4.46109 4.50571 4.55291 4.61795 4.66085 Alpha virt. eigenvalues -- 4.66457 4.78574 4.88903 4.93175 5.34854 Alpha virt. eigenvalues -- 5.73153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326618 -0.000056 -0.000000 -0.000008 0.000009 -0.083603 2 F -0.000056 9.103373 -0.000001 0.000014 -0.000584 -0.000000 3 F -0.000000 -0.000001 9.082136 0.000000 -0.000000 -0.000000 4 O -0.000008 0.000014 0.000000 8.231264 -0.005509 0.003648 5 N 0.000009 -0.000584 -0.000000 -0.005509 6.770244 0.000010 6 N -0.083603 -0.000000 -0.000000 0.003648 0.000010 6.898172 7 N -0.000002 -0.000003 -0.000000 -0.018140 0.258377 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075599 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001800 0.000739 0.000000 0.224352 -0.037778 -0.003239 11 C -0.064865 -0.006027 -0.000000 -0.064821 0.003867 -0.064621 12 C 0.002410 -0.003543 -0.000000 -0.044395 0.227097 -0.003996 13 C -0.000211 -0.059166 0.000018 -0.056246 -0.009621 0.000041 14 C 0.003247 0.000093 -0.000000 -0.004125 -0.000086 -0.006538 15 C 0.297773 -0.000038 0.000000 -0.003670 0.000329 0.441721 16 C -0.000063 0.272234 0.003390 0.003114 -0.000154 -0.000001 17 C 0.000004 0.003004 0.003276 -0.008401 0.000913 0.000002 18 C -0.089355 -0.000000 -0.000000 0.000325 -0.000005 0.433442 19 C -0.000001 -0.037139 -0.037511 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000024 -0.041408 0.000926 0.000000 0.000000 21 C -0.000001 0.000116 0.000000 -0.000229 0.385292 -0.000000 22 C 0.320052 0.000000 0.000000 -0.000011 -0.000000 -0.112838 23 C -0.000000 0.002582 0.288272 -0.000016 0.000014 0.000000 24 C 0.002984 -0.000000 -0.000000 0.000018 -0.000000 -0.067836 25 C 0.000000 -0.000000 0.000000 0.000279 -0.111087 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004764 27 C 0.000147 -0.000000 0.000000 -0.000087 0.000000 -0.008894 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 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 -0.001006 0.013225 0.000000 0.003180 -0.000015 0.003774 33 H -0.001714 0.000157 0.000000 -0.000464 -0.037336 0.002210 34 H 0.001436 0.012525 0.000000 0.003481 -0.033167 0.000169 35 H 0.000237 -0.000002 -0.000000 0.007937 -0.000002 0.007563 36 H -0.000179 0.000006 0.000000 -0.000397 -0.000001 0.000256 37 H 0.001089 -0.000000 0.000000 0.000211 0.000001 -0.000329 38 H 0.000013 0.000002 0.000000 0.288296 -0.008793 0.000037 39 H 0.000000 -0.000020 -0.000021 0.020939 0.000047 -0.000000 40 H 0.000000 -0.000471 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000915 0.000004 -0.000001 0.000000 42 H -0.000001 0.000475 0.000000 0.000001 -0.040711 -0.000000 43 H -0.028423 0.000000 -0.000000 -0.000000 0.000000 0.003888 44 H 0.000000 -0.000000 0.000000 0.000005 0.004990 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000129 -0.000000 -0.000000 0.000386 -0.000000 0.017891 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 -0.001800 -0.064865 0.002410 2 F -0.000003 0.000003 0.000000 0.000739 -0.006027 -0.003543 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018140 -0.000017 -0.000000 0.224352 -0.064821 -0.044395 5 N 0.258377 -0.075599 0.000000 -0.037778 0.003867 0.227097 6 N 0.000003 0.000000 -0.000000 -0.003239 -0.064621 -0.003996 7 N 6.840853 -0.064791 -0.000000 -0.000408 -0.000001 -0.058075 8 N -0.064791 6.759347 0.000000 -0.000180 0.000001 0.005376 9 N -0.000000 0.000000 6.734047 -0.000000 0.000000 0.000000 10 C -0.000408 -0.000180 -0.000000 4.956035 0.348114 0.338622 11 C -0.000001 0.000001 0.000000 0.348114 5.163485 -0.055163 12 C -0.058075 0.005376 0.000000 0.338622 -0.055163 5.069091 13 C -0.001050 -0.000421 -0.000000 0.284297 -0.069556 -0.069416 14 C -0.000001 -0.000000 -0.000000 -0.046866 0.354854 0.005327 15 C -0.000023 -0.000000 0.000000 -0.040386 0.321609 -0.008033 16 C -0.000019 -0.000066 0.000000 -0.051075 -0.000272 -0.004863 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000190 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -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 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458125 -0.000000 0.002246 -0.000010 -0.000001 0.000000 44 H -0.000000 0.493728 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002246 -0.000000 0.526650 -0.000130 -0.004128 0.000014 46 H -0.000010 -0.000000 -0.000130 0.517521 0.000014 -0.004150 47 H -0.000001 0.000000 -0.004128 0.000014 0.512313 -0.000132 48 H 0.000000 0.000000 0.000014 -0.004150 -0.000132 0.514678 Mulliken charges: 1 1 S 0.314912 2 F -0.301474 3 F -0.295675 4 O -0.581794 5 N -0.290703 6 N -0.466398 7 N -0.327266 8 N -0.515863 9 N -0.534719 10 C 0.215619 11 C -0.151485 12 C -0.116855 13 C -0.016575 14 C -0.383449 15 C 0.030154 16 C 0.342864 17 C -0.151653 18 C 0.254824 19 C -0.243788 20 C -0.195104 21 C 0.278835 22 C -0.394569 23 C 0.361758 24 C 0.046184 25 C 0.207212 26 C -0.157008 27 C -0.146574 28 C -0.118571 29 C -0.112930 30 C 0.030041 31 C 0.279666 32 H 0.165909 33 H 0.199440 34 H 0.187113 35 H 0.162088 36 H 0.145877 37 H 0.147688 38 H 0.351224 39 H 0.164409 40 H 0.181724 41 H 0.168042 42 H 0.201543 43 H 0.206241 44 H 0.177359 45 H 0.163308 46 H 0.168622 47 H 0.175695 48 H 0.174100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314912 2 F -0.301474 3 F -0.295675 4 O -0.230570 5 N -0.290703 6 N -0.466398 7 N -0.327266 8 N -0.515863 9 N -0.534719 10 C 0.215619 11 C 0.014424 12 C 0.269699 13 C -0.016575 14 C 0.072205 15 C 0.030154 16 C 0.342864 17 C 0.012757 18 C 0.254824 19 C -0.062064 20 C -0.027062 21 C 0.480378 22 C -0.188329 23 C 0.361758 24 C 0.046184 25 C 0.384570 26 C 0.006299 27 C 0.022049 28 C 0.057124 29 C 0.061170 30 C 0.030041 31 C 0.279666 Electronic spatial extent (au): = 17293.9912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3321 Y= -3.4565 Z= 5.5332 Tot= 8.4258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.3034 YY= -190.4497 ZZ= -165.3712 XY= -5.4944 XZ= 26.0439 YZ= -6.2950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2620 YY= 11.5918 ZZ= 36.6703 XY= -5.4944 XZ= 26.0439 YZ= -6.2950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -616.4036 YYY= 8.0950 ZZZ= -36.1266 XYY= 11.3442 XXY= -149.2419 XXZ= 227.3677 XZZ= -28.3628 YZZ= 13.5604 YYZ= -35.6738 XYZ= 22.7875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25276.3709 YYYY= -2989.7745 ZZZZ= -1921.5094 XXXY= -771.0824 XXXZ= 1662.7055 YYYX= 340.7715 YYYZ= 48.0102 ZZZX= 44.9125 ZZZY= 151.7691 XXYY= -3876.1070 XXZZ= -3345.2240 YYZZ= -808.1251 XXYZ= 100.0802 YYXZ= 59.8003 ZZXY= -53.5267 N-N= 3.099006727249D+03 E-N=-1.039767251027D+04 KE= 1.781246619894D+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 0.001223107 0.000576010 -0.001344620 2 9 -0.000450355 0.000005236 -0.001909619 3 9 -0.002261987 -0.000287656 -0.000627061 4 8 0.001431355 0.001385462 -0.002007811 5 7 -0.001896421 0.001081387 0.000971678 6 7 0.000961533 0.000492643 -0.001947874 7 7 -0.000812577 0.001360272 0.000246858 8 7 -0.000244816 0.001252092 -0.001175366 9 7 0.001395301 0.000488959 -0.000666152 10 6 -0.001385816 -0.000824718 0.002299161 11 6 -0.000490481 0.000025649 0.000452727 12 6 0.000106429 -0.001263587 0.000770486 13 6 0.000355349 0.000164966 -0.000584474 14 6 -0.000176923 -0.000012637 0.000437742 15 6 -0.001787937 -0.000872032 0.002458132 16 6 0.000471169 -0.000377466 0.002289364 17 6 0.000613409 -0.000003040 0.000283690 18 6 0.000273985 -0.000051770 0.000636773 19 6 -0.000750754 -0.000083157 -0.000085925 20 6 -0.001031385 0.000089684 -0.000902045 21 6 0.001459530 -0.004482757 0.002810009 22 6 -0.000147299 -0.000272912 0.000125736 23 6 0.003364674 0.000348873 0.001104003 24 6 -0.000761609 -0.000098929 0.000282799 25 6 0.001313148 0.001356125 -0.003048396 26 6 0.000573308 -0.000450711 0.001302945 27 6 0.000432104 0.000152929 -0.000297650 28 6 0.001292858 -0.000071381 0.000825995 29 6 -0.000280435 0.000679391 -0.002202659 30 6 -0.000167280 -0.000076401 0.000133027 31 6 -0.002440463 -0.000777500 0.000961688 32 1 0.000425162 0.000025481 -0.000485738 33 1 -0.000389208 0.000363259 0.000455367 34 1 0.000329220 0.000348827 -0.000221265 35 1 -0.000067692 -0.000489147 -0.000413313 36 1 0.000112937 -0.000082818 -0.000037213 37 1 -0.000151711 0.000087114 0.000004493 38 1 -0.000766789 -0.000123515 -0.000304635 39 1 -0.000619184 0.000159103 -0.000398702 40 1 0.000070716 -0.000030390 0.000276995 41 1 0.000285132 0.000064889 -0.000268720 42 1 0.000324010 -0.000088943 0.000060342 43 1 0.000028118 -0.000108548 0.000358470 44 1 0.000105422 0.000110454 -0.000338171 45 1 0.000217380 0.000242418 -0.000278891 46 1 0.000767836 0.000343407 -0.000445173 47 1 -0.000391654 -0.000229068 0.000506448 48 1 -0.000460414 -0.000045546 -0.000063456 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482757 RMS 0.001019872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003791171 RMS 0.000649621 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=-6.80365344D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07866239 RMS(Int)= 0.00165738 Iteration 2 RMS(Cart)= 0.00316913 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00093 0.00000 -0.00298 -0.00298 3.30443 R2 3.23730 -0.00102 0.00000 -0.00341 -0.00341 3.23389 R3 2.55707 -0.00194 0.00000 -0.00356 -0.00356 2.55350 R4 2.52469 0.00236 0.00000 0.00406 0.00406 2.52875 R5 2.64708 0.00261 0.00000 0.00573 0.00573 2.65281 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84457 R7 2.54836 0.00186 0.00000 0.00301 0.00301 2.55137 R8 2.73271 0.00049 0.00000 0.00126 0.00126 2.73396 R9 2.53848 -0.00217 0.00000 -0.00394 -0.00394 2.53453 R10 2.44823 0.00254 0.00000 0.00393 0.00393 2.45216 R11 2.59862 0.00149 0.00000 0.00317 0.00317 2.60179 R12 2.50095 -0.00091 0.00000 -0.00156 -0.00156 2.49940 R13 2.49434 0.00379 0.00000 0.00635 0.00634 2.50068 R14 2.55359 0.00156 0.00000 0.00312 0.00312 2.55671 R15 2.19576 0.00162 0.00000 0.00128 0.00128 2.19704 R16 2.94923 0.00071 0.00000 0.00263 0.00263 2.95186 R17 2.92052 0.00044 0.00000 0.00156 0.00156 2.92207 R18 2.89755 0.00012 0.00000 0.00040 0.00040 2.89795 R19 2.89009 0.00029 0.00000 0.00099 0.00099 2.89108 R20 2.84139 0.00080 0.00000 0.00248 0.00248 2.84387 R21 2.07002 -0.00060 0.00000 -0.00175 -0.00175 2.06827 R22 2.06611 -0.00025 0.00000 -0.00074 -0.00074 2.06538 R23 2.06038 -0.00044 0.00000 -0.00125 -0.00125 2.05913 R24 2.63452 0.00043 0.00000 0.00094 0.00094 2.63547 R25 2.63804 0.00066 0.00000 0.00145 0.00145 2.63949 R26 2.06133 0.00005 0.00000 0.00015 0.00015 2.06148 R27 2.06568 -0.00008 0.00000 -0.00022 -0.00022 2.06546 R28 2.06574 -0.00013 0.00000 -0.00038 -0.00038 2.06537 R29 2.61575 0.00014 0.00000 0.00027 0.00027 2.61602 R30 2.62755 0.00028 0.00000 0.00061 0.00061 2.62816 R31 2.04914 -0.00009 0.00000 -0.00024 -0.00024 2.04890 R32 2.59387 -0.00004 0.00000 -0.00022 -0.00022 2.59365 R33 2.77692 0.00017 0.00000 0.00048 0.00048 2.77740 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00016 0.00000 0.00046 0.00046 2.04755 R36 2.61905 0.00015 0.00000 0.00030 0.00030 2.61935 R37 2.04857 0.00016 0.00000 0.00046 0.00046 2.04903 R38 2.04356 -0.00005 0.00000 -0.00013 -0.00013 2.04343 R39 2.04174 0.00030 0.00000 0.00083 0.00083 2.04257 R40 2.64811 0.00113 0.00000 0.00248 0.00247 2.65059 R41 2.64814 0.00149 0.00000 0.00327 0.00327 2.65141 R42 2.04310 0.00032 0.00000 0.00089 0.00089 2.04399 R43 2.61627 -0.00026 0.00000 -0.00052 -0.00052 2.61576 R44 2.05133 -0.00035 0.00000 -0.00098 -0.00098 2.05036 R45 2.61800 -0.00046 0.00000 -0.00097 -0.00097 2.61703 R46 2.04966 -0.00041 0.00000 -0.00115 -0.00115 2.04851 R47 2.64823 0.00117 0.00000 0.00258 0.00258 2.65081 R48 2.05015 -0.00005 0.00000 -0.00014 -0.00014 2.05001 R49 2.64650 0.00080 0.00000 0.00176 0.00176 2.64827 R50 2.05036 0.00003 0.00000 0.00009 0.00009 2.05044 R51 2.70157 -0.00111 0.00000 -0.00270 -0.00270 2.69887 A1 1.56032 0.00109 0.00000 0.00327 0.00327 1.56360 A2 1.87396 -0.00034 0.00000 -0.00211 -0.00211 1.87186 A3 2.09556 -0.00024 0.00000 -0.00061 -0.00061 2.09495 A4 1.90908 0.00065 0.00000 0.00205 0.00205 1.91113 A5 2.27737 -0.00040 0.00000 -0.00124 -0.00124 2.27614 A6 1.95873 -0.00078 0.00000 -0.00167 -0.00167 1.95707 A7 1.79064 0.00156 0.00000 0.00530 0.00530 1.79594 A8 1.78865 0.00136 0.00000 0.00749 0.00749 1.79614 A9 1.87348 0.00071 0.00000 0.00665 0.00665 1.88012 A10 1.90481 -0.00011 0.00000 -0.00021 -0.00022 1.90459 A11 1.93303 -0.00053 0.00000 -0.00537 -0.00537 1.92766 A12 1.91957 -0.00029 0.00000 -0.00017 -0.00017 1.91940 A13 1.90513 -0.00017 0.00000 -0.00127 -0.00126 1.90387 A14 1.92710 0.00039 0.00000 0.00053 0.00052 1.92762 A15 1.93693 0.00032 0.00000 0.00445 0.00441 1.94134 A16 1.96540 0.00032 0.00000 0.00608 0.00605 1.97144 A17 1.85632 -0.00018 0.00000 -0.00334 -0.00332 1.85300 A18 1.91796 -0.00011 0.00000 0.00259 0.00255 1.92051 A19 1.90852 -0.00035 0.00000 -0.00793 -0.00792 1.90060 A20 1.87610 -0.00004 0.00000 -0.00280 -0.00279 1.87331 A21 1.94500 -0.00056 0.00000 -0.00231 -0.00231 1.94270 A22 1.89565 -0.00036 0.00000 -0.00556 -0.00556 1.89009 A23 1.87947 0.00029 0.00000 0.00236 0.00236 1.88183 A24 1.88982 0.00062 0.00000 0.00392 0.00391 1.89373 A25 1.94423 0.00028 0.00000 0.00354 0.00354 1.94777 A26 1.90900 -0.00030 0.00000 -0.00228 -0.00229 1.90671 A27 2.15069 -0.00048 0.00000 -0.00200 -0.00201 2.14869 A28 2.10299 0.00047 0.00000 0.00181 0.00181 2.10480 A29 2.02946 0.00001 0.00000 0.00019 0.00019 2.02965 A30 1.91592 0.00097 0.00000 0.00691 0.00691 1.92283 A31 1.93131 0.00001 0.00000 -0.00033 -0.00034 1.93097 A32 1.92226 -0.00024 0.00000 -0.00198 -0.00198 1.92028 A33 1.90189 -0.00040 0.00000 -0.00152 -0.00152 1.90037 A34 1.89833 -0.00029 0.00000 -0.00106 -0.00106 1.89727 A35 1.89358 -0.00007 0.00000 -0.00215 -0.00215 1.89142 A36 1.98284 -0.00051 0.00000 -0.00143 -0.00144 1.98140 A37 2.11182 -0.00014 0.00000 -0.00093 -0.00095 2.11087 A38 2.18839 0.00065 0.00000 0.00219 0.00216 2.19055 A39 2.08245 -0.00007 0.00000 -0.00031 -0.00032 2.08213 A40 2.04216 0.00010 0.00000 0.00039 0.00039 2.04255 A41 2.15857 -0.00003 0.00000 -0.00008 -0.00008 2.15849 A42 2.13338 0.00006 0.00000 0.00046 0.00046 2.13384 A43 2.04931 0.00071 0.00000 0.00440 0.00440 2.05371 A44 2.10046 -0.00077 0.00000 -0.00482 -0.00482 2.09563 A45 1.99944 0.00024 0.00000 0.00104 0.00103 2.00047 A46 2.07244 0.00129 0.00000 0.00509 0.00509 2.07753 A47 2.21128 -0.00152 0.00000 -0.00610 -0.00610 2.20518 A48 2.05011 -0.00026 0.00000 -0.00125 -0.00125 2.04886 A49 2.11175 -0.00011 0.00000 -0.00088 -0.00089 2.11087 A50 2.12132 0.00037 0.00000 0.00213 0.00213 2.12345 A51 2.06917 -0.00048 0.00000 -0.00209 -0.00209 2.06708 A52 2.12364 -0.00013 0.00000 -0.00124 -0.00124 2.12240 A53 2.09038 0.00061 0.00000 0.00333 0.00333 2.09371 A54 1.93009 -0.00151 0.00000 -0.00617 -0.00617 1.92392 A55 2.14286 0.00047 0.00000 0.00135 0.00135 2.14421 A56 2.21022 0.00103 0.00000 0.00482 0.00482 2.21504 A57 1.92342 -0.00004 0.00000 -0.00120 -0.00120 1.92222 A58 2.10918 -0.00021 0.00000 -0.00084 -0.00084 2.10835 A59 2.25056 0.00025 0.00000 0.00203 0.00203 2.25260 A60 2.07039 -0.00020 0.00000 -0.00078 -0.00078 2.06961 A61 2.08713 -0.00050 0.00000 -0.00198 -0.00198 2.08514 A62 2.12566 0.00070 0.00000 0.00276 0.00276 2.12843 A63 2.12897 -0.00131 0.00000 -0.00528 -0.00528 2.12369 A64 2.08072 0.00120 0.00000 0.00475 0.00475 2.08547 A65 2.07349 0.00011 0.00000 0.00053 0.00053 2.07402 A66 2.00625 -0.00206 0.00000 -0.00864 -0.00864 1.99761 A67 2.12191 0.00083 0.00000 0.00310 0.00310 2.12500 A68 2.15501 0.00123 0.00000 0.00554 0.00554 2.16055 A69 2.10943 -0.00016 0.00000 -0.00058 -0.00058 2.10884 A70 2.09893 0.00032 0.00000 0.00179 0.00179 2.10072 A71 2.07479 -0.00016 0.00000 -0.00119 -0.00119 2.07360 A72 2.10742 0.00039 0.00000 0.00185 0.00185 2.10926 A73 2.06836 0.00068 0.00000 0.00455 0.00455 2.07292 A74 2.10740 -0.00108 0.00000 -0.00640 -0.00640 2.10100 A75 2.09296 -0.00054 0.00000 -0.00226 -0.00226 2.09070 A76 2.10259 -0.00043 0.00000 -0.00320 -0.00320 2.09939 A77 2.08763 0.00097 0.00000 0.00546 0.00546 2.09309 A78 2.09458 -0.00101 0.00000 -0.00448 -0.00448 2.09010 A79 2.10133 0.00003 0.00000 -0.00073 -0.00073 2.10060 A80 2.08727 0.00098 0.00000 0.00521 0.00521 2.09248 A81 2.08848 0.00121 0.00000 0.00495 0.00495 2.09343 A82 2.09534 -0.00034 0.00000 -0.00144 -0.00144 2.09390 A83 2.09936 -0.00086 0.00000 -0.00351 -0.00351 2.09585 A84 3.14030 0.00005 0.00000 0.00274 0.00274 3.14304 A85 3.14115 -0.00001 0.00000 -0.00036 -0.00036 3.14079 D1 0.00632 -0.00003 0.00000 -0.00050 -0.00050 0.00583 D2 3.13092 -0.00017 0.00000 -0.01112 -0.01110 3.11982 D3 -0.00505 0.00005 0.00000 0.00244 0.00244 -0.00261 D4 3.13116 0.00003 0.00000 0.00145 0.00145 3.13261 D5 -2.77765 -0.00050 0.00000 -0.02864 -0.02865 -2.80630 D6 -0.69782 -0.00050 0.00000 -0.02516 -0.02516 -0.72298 D7 1.42727 -0.00043 0.00000 -0.02809 -0.02809 1.39919 D8 3.09855 -0.00006 0.00000 -0.00161 -0.00164 3.09691 D9 0.00350 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-0.04688 -0.04688 -0.99835 D46 -3.03532 0.00017 0.00000 -0.04115 -0.04114 -3.07646 D47 1.14802 -0.00004 0.00000 -0.04303 -0.04303 1.10499 D48 -3.07255 -0.00008 0.00000 -0.07312 -0.07312 3.13751 D49 0.07871 -0.00007 0.00000 -0.07291 -0.07291 0.00580 D50 1.15157 -0.00052 0.00000 -0.07728 -0.07729 1.07429 D51 -1.98035 -0.00052 0.00000 -0.07707 -0.07708 -2.05743 D52 -0.96060 -0.00030 0.00000 -0.07659 -0.07659 -1.03719 D53 2.19066 -0.00029 0.00000 -0.07638 -0.07638 2.11428 D54 1.12121 0.00030 0.00000 0.01091 0.01092 1.13213 D55 -0.97864 0.00016 0.00000 0.00854 0.00854 -0.97010 D56 -3.07223 0.00040 0.00000 0.01271 0.01271 -3.05952 D57 -1.06412 -0.00027 0.00000 -0.00196 -0.00196 -1.06608 D58 3.11922 -0.00040 0.00000 -0.00433 -0.00434 3.11488 D59 1.02562 -0.00016 0.00000 -0.00017 -0.00017 1.02545 D60 -3.11952 0.00006 0.00000 0.00463 0.00463 -3.11489 D61 1.06382 -0.00008 0.00000 0.00225 0.00225 1.06607 D62 -1.02978 0.00016 0.00000 0.00642 0.00642 -1.02336 D63 1.93447 -0.00013 0.00000 0.00063 0.00063 1.93510 D64 -1.22622 -0.00029 0.00000 -0.01135 -0.01136 -1.23758 D65 -2.17980 0.00043 0.00000 0.01276 0.01277 -2.16704 D66 0.94269 0.00027 0.00000 0.00077 0.00077 0.94347 D67 -0.10438 -0.00007 0.00000 0.00304 0.00304 -0.10134 D68 3.01811 -0.00023 0.00000 -0.00895 -0.00895 3.00916 D69 0.00455 -0.00018 0.00000 -0.00789 -0.00789 -0.00334 D70 -3.13730 -0.00003 0.00000 -0.00125 -0.00125 -3.13856 D71 3.13685 -0.00018 0.00000 -0.00808 -0.00808 3.12877 D72 -0.00500 -0.00003 0.00000 -0.00144 -0.00145 -0.00645 D73 3.13627 0.00004 0.00000 0.00174 0.00175 3.13802 D74 0.00402 -0.00008 0.00000 -0.00356 -0.00358 0.00045 D75 0.00370 0.00004 0.00000 0.00195 0.00195 0.00566 D76 -3.12855 -0.00007 0.00000 -0.00336 -0.00337 -3.13192 D77 -3.13945 0.00016 0.00000 0.00690 0.00690 -3.13255 D78 0.00249 0.00013 0.00000 0.00558 0.00558 0.00807 D79 0.00240 0.00001 0.00000 0.00040 0.00041 0.00280 D80 -3.13885 -0.00002 0.00000 -0.00092 -0.00092 -3.13977 D81 0.00004 -0.00003 0.00000 -0.00143 -0.00143 -0.00139 D82 -3.14146 -0.00003 0.00000 -0.00117 -0.00117 3.14056 D83 3.13202 0.00009 0.00000 0.00408 0.00407 3.13609 D84 -0.00947 0.00010 0.00000 0.00434 0.00433 -0.00515 D85 0.00311 -0.00007 0.00000 -0.00394 -0.00394 -0.00083 D86 -3.13254 -0.00005 0.00000 -0.00284 -0.00283 -3.13537 D87 3.13681 0.00001 0.00000 0.00061 0.00059 3.13740 D88 0.00116 0.00003 0.00000 0.00170 0.00170 0.00286 D89 -3.02455 0.00000 0.00000 -0.00068 -0.00068 -3.02523 D90 0.11840 -0.00001 0.00000 -0.00126 -0.00125 0.11714 D91 0.12524 -0.00007 0.00000 -0.00538 -0.00538 0.11986 D92 -3.01500 -0.00008 0.00000 -0.00595 -0.00595 -3.02095 D93 3.14118 0.00002 0.00000 0.00078 0.00078 -3.14122 D94 0.00172 0.00000 0.00000 0.00021 0.00021 0.00193 D95 -0.00075 0.00005 0.00000 0.00211 0.00211 0.00136 D96 -3.14021 0.00003 0.00000 0.00154 0.00154 -3.13867 D97 3.14085 -0.00001 0.00000 -0.00029 -0.00029 3.14056 D98 -0.00289 0.00001 0.00000 0.00029 0.00028 -0.00260 D99 -0.00083 -0.00001 0.00000 -0.00054 -0.00055 -0.00138 D100 3.13861 0.00000 0.00000 0.00003 0.00003 3.13864 D101 -3.13432 -0.00002 0.00000 -0.00112 -0.00111 -3.13544 D102 0.01746 -0.00006 0.00000 -0.00294 -0.00294 0.01452 D103 0.00592 -0.00001 0.00000 -0.00054 -0.00054 0.00538 D104 -3.12548 -0.00005 0.00000 -0.00237 -0.00237 -3.12784 D105 3.13512 0.00003 0.00000 0.00159 0.00159 3.13671 D106 -0.00462 0.00004 0.00000 0.00173 0.00173 -0.00289 D107 -0.00517 0.00002 0.00000 0.00104 0.00104 -0.00413 D108 3.13828 0.00003 0.00000 0.00118 0.00118 3.13946 D109 -0.00261 -0.00001 0.00000 -0.00035 -0.00035 -0.00296 D110 -3.13966 -0.00002 0.00000 -0.00082 -0.00082 -3.14048 D111 3.12893 0.00003 0.00000 0.00146 0.00146 3.13039 D112 -0.00812 0.00002 0.00000 0.00099 0.00099 -0.00712 D113 0.00112 -0.00001 0.00000 -0.00065 -0.00065 0.00047 D114 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D115 3.14081 -0.00002 0.00000 -0.00078 -0.00078 3.14004 D116 0.00026 -0.00000 0.00000 -0.00013 -0.00013 0.00013 D117 -0.00153 0.00002 0.00000 0.00075 0.00075 -0.00078 D118 -3.14100 0.00000 0.00000 -0.00002 -0.00002 -3.14102 D119 3.13555 0.00002 0.00000 0.00119 0.00120 3.13675 D120 -0.00392 0.00001 0.00000 0.00042 0.00042 -0.00349 D121 0.00227 -0.00000 0.00000 -0.00026 -0.00026 0.00202 D122 -3.14145 0.00001 0.00000 0.00052 0.00052 -3.14093 D123 -3.14035 -0.00002 0.00000 -0.00091 -0.00091 -3.14125 D124 -0.00088 -0.00000 0.00000 -0.00013 -0.00013 -0.00102 Item Value Threshold Converged? Maximum Force 0.003791 0.000002 NO RMS Force 0.000650 0.000001 NO Maximum Displacement 0.447425 0.000006 NO RMS Displacement 0.078903 0.000004 NO Predicted change in Energy=-3.688997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765998 -1.690055 2.600845 2 9 0 -3.566598 -1.251989 1.705899 3 9 0 -6.976081 -1.149562 -1.491915 4 8 0 -0.865415 0.295078 -1.213991 5 7 0 -2.120256 2.053743 0.728624 6 7 0 1.540487 -1.018105 0.255289 7 7 0 -1.740571 2.750631 -0.363636 8 7 0 -3.470358 3.770920 0.650377 9 7 0 8.619783 0.946963 -1.721557 10 6 0 -1.562318 -0.206070 -0.103204 11 6 0 -0.893544 -1.556483 0.308079 12 6 0 -1.460771 0.809085 1.058767 13 6 0 -3.030670 -0.462955 -0.463295 14 6 0 -0.825489 -2.523967 -0.875102 15 6 0 0.475805 -1.375330 0.905430 16 6 0 -3.960918 -0.967127 0.445241 17 6 0 -3.501981 -0.205571 -1.752695 18 6 0 2.650648 -0.963898 1.067823 19 6 0 -5.287873 -1.206644 0.131855 20 6 0 -4.825067 -0.429725 -2.117960 21 6 0 -3.152451 2.674116 1.319027 22 6 0 2.416976 -1.298573 2.378224 23 6 0 -5.698108 -0.927284 -1.163227 24 6 0 3.940457 -0.564141 0.487558 25 6 0 -2.583523 3.769798 -0.371387 26 6 0 5.130622 -0.621949 1.227516 27 6 0 3.990084 -0.111254 -0.839480 28 6 0 6.334764 -0.234199 0.665647 29 6 0 5.189182 0.277907 -1.412706 30 6 0 6.370603 0.219587 -0.661191 31 6 0 7.610966 0.619968 -1.245056 32 1 0 -1.532953 -1.989478 1.083680 33 1 0 -0.404406 1.019260 1.244394 34 1 0 -1.915595 0.422241 1.970256 35 1 0 -0.170474 -2.124368 -1.650547 36 1 0 -1.819867 -2.683741 -1.299746 37 1 0 -0.431878 -3.489339 -0.546987 38 1 0 -1.067036 1.248096 -1.276319 39 1 0 -2.795219 0.178303 -2.479799 40 1 0 -5.973689 -1.598021 0.873804 41 1 0 -5.179828 -0.225234 -3.121969 42 1 0 -3.625684 2.300656 2.216727 43 1 0 3.109784 -1.329555 3.207295 44 1 0 -2.546896 4.532987 -1.136976 45 1 0 5.122847 -0.980296 2.251604 46 1 0 3.069961 -0.068889 -1.411047 47 1 0 7.250180 -0.283481 1.245662 48 1 0 5.217966 0.628761 -2.439058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445697 0.000000 3 F 8.773973 4.675583 0.000000 4 O 4.599483 4.267970 6.285258 0.000000 5 N 5.084457 3.738293 6.226635 2.905388 0.000000 6 N 2.559880 5.314254 8.694937 3.109920 4.802222 7 N 5.898367 4.861925 6.625337 2.742032 1.350128 8 N 7.181454 5.133517 6.410199 4.726845 2.185770 9 N 9.344461 12.848763 15.737824 9.521111 11.071440 10 C 3.864602 2.895503 5.668115 1.403806 2.471839 11 C 2.833496 3.031804 6.356321 2.397033 3.836067 12 C 3.685405 3.016838 6.384428 2.405012 1.446751 13 C 5.030847 2.369641 4.134701 2.413813 2.929726 14 C 3.912857 3.974063 6.332395 2.839623 5.020337 15 C 1.748628 4.122740 7.831273 3.013483 4.304571 16 C 5.245283 1.351256 3.588463 3.732071 3.548802 17 C 6.274764 3.614006 3.609500 2.737213 3.629133 18 C 2.535619 6.256539 9.962963 4.376574 5.655329 19 C 6.555834 2.332908 2.343060 4.860516 4.584763 20 C 7.423986 4.108742 2.353074 4.125694 4.646144 21 C 6.003606 3.966797 6.094428 4.160112 1.341217 22 C 1.711299 6.021408 10.160202 5.120335 5.877557 23 C 7.518958 3.588962 1.338155 4.985145 5.026593 24 C 3.976286 7.636319 11.109988 5.170100 6.606336 25 C 7.061406 5.522671 6.689563 3.966807 2.090331 26 C 4.698598 8.733123 12.419579 6.538682 7.744899 27 C 4.972241 8.055040 11.034515 4.886843 6.669514 28 C 6.072533 10.007746 13.515604 7.460278 8.759338 29 C 6.288563 9.419658 12.248982 6.057881 7.820919 30 C 6.760119 10.320689 13.442420 7.257496 8.797182 31 C 8.184176 11.711119 14.696058 8.482662 10.032338 32 H 2.770672 2.250947 6.080032 3.308187 4.101052 33 H 3.248106 3.920589 7.441646 2.603964 2.068893 34 H 3.471366 2.366166 6.329748 3.355365 2.060421 35 H 4.374923 4.853909 6.876895 2.554847 5.188325 36 H 4.784216 3.759640 5.383045 3.129169 5.162196 37 H 3.818531 4.461805 7.013846 3.867126 5.933258 38 H 5.198572 4.625133 6.380600 0.976104 2.403775 39 H 6.479659 4.490081 4.496526 2.310855 3.777145 40 H 6.958055 2.570255 2.608166 5.834140 5.310876 41 H 8.381477 5.192788 2.595762 4.746079 5.420496 42 H 5.946444 3.589668 6.073153 4.838518 2.131133 43 H 2.447667 6.843558 11.128326 6.163555 6.704017 44 H 7.979525 6.525923 7.213531 4.559953 3.131954 45 H 4.428076 8.710801 12.665964 7.035354 7.999213 46 H 4.902214 7.426910 10.104324 3.957080 6.001842 47 H 6.771970 10.869798 14.513129 8.499853 9.671351 48 H 7.113196 9.893759 12.359381 6.214471 8.118762 6 7 8 9 10 6 N 0.000000 7 N 5.035055 0.000000 8 N 6.942580 2.249750 0.000000 9 N 7.608274 10.603494 12.640106 0.000000 10 C 3.227277 2.973496 4.474924 10.374185 0.000000 11 C 2.493421 4.440707 5.927761 10.044404 1.562058 12 C 3.604407 2.423039 3.602455 10.457857 1.546295 13 C 4.660476 3.464307 4.399919 11.802718 1.533531 14 C 3.023780 5.377765 6.996286 10.098366 2.551742 15 C 1.297629 4.852463 6.490079 8.866706 2.557040 16 C 5.504920 4.405218 4.767789 12.908632 2.575516 17 C 5.488051 3.710954 4.646314 12.176472 2.546197 18 C 1.376810 5.927023 7.749805 6.860219 4.437869 19 C 6.832078 5.337499 5.324318 14.194931 3.864734 20 C 6.819002 4.765127 5.210023 13.520961 3.841198 21 C 6.065286 2.197866 1.323305 12.280622 3.584234 22 C 2.313817 6.418648 7.959014 7.766946 4.815166 23 C 7.376835 5.461547 5.506827 14.450831 4.329960 24 C 2.453546 6.632218 8.587167 5.390706 5.545966 25 C 6.350134 1.322623 1.352951 11.632086 4.113674 26 C 3.740486 7.817887 9.675083 4.830399 6.836608 27 C 2.832211 6.423178 8.541027 4.830320 5.601808 28 C 4.875243 8.670620 10.591582 3.509301 7.934470 29 C 4.216020 7.432118 9.562692 3.508852 6.894329 30 C 5.069698 8.502109 10.544036 2.590803 7.963904 31 C 6.464134 9.631608 11.675483 1.162622 9.280910 32 H 3.328037 4.960490 6.092903 10.934810 2.142452 33 H 2.985263 2.714543 4.162277 9.499372 2.158290 34 H 4.118278 3.301376 3.920844 11.175822 2.195180 35 H 2.789878 5.280810 7.137079 9.311645 2.830436 36 H 4.060105 5.514978 6.941883 11.061022 2.763494 37 H 3.262034 6.378363 7.960992 10.148544 3.500670 38 H 3.778977 1.882618 3.981551 9.701721 1.932900 39 H 5.264071 3.493895 4.812557 11.465951 2.704809 40 H 7.561859 6.193652 5.928078 15.039357 4.727819 41 H 7.562880 5.319085 5.755183 13.919930 4.711655 42 H 6.445986 3.227135 2.153893 12.934219 3.990393 43 H 3.357683 7.274985 8.709244 7.735386 5.835251 44 H 7.032760 2.103570 2.151316 11.742913 4.949418 45 H 4.101220 8.238070 9.948926 5.632841 7.129935 46 H 2.452953 5.673445 7.859349 5.650565 4.815317 47 H 5.841327 9.624410 11.477040 3.492018 8.915467 48 H 4.847218 7.565114 9.741906 3.491191 7.219793 11 12 13 14 15 11 C 0.000000 12 C 2.545818 0.000000 13 C 2.521533 2.529693 0.000000 14 C 1.529894 3.905467 3.046338 0.000000 15 C 1.504912 2.923270 3.873139 2.486569 0.000000 16 C 3.126489 3.127631 1.394628 3.741386 4.479164 17 C 3.588272 3.619446 1.396758 3.648115 4.925114 18 C 3.672828 4.477423 5.905306 4.276950 2.219367 19 C 4.411754 4.423691 2.449947 4.760481 5.817805 20 C 4.755220 4.790066 2.441081 4.682646 6.175297 21 C 4.901289 2.531374 3.610085 6.103197 5.452826 22 C 3.912999 4.606529 6.200753 4.753872 2.437860 23 C 5.064036 5.089917 2.796556 5.135643 6.526659 24 C 4.938069 5.602258 7.036404 5.330291 3.582800 25 C 5.629118 3.474440 4.257299 6.554075 6.120628 26 C 6.165168 6.747059 8.336115 6.596509 4.726378 27 C 5.220671 5.844843 7.039617 5.386297 4.122227 28 C 7.356951 7.874855 9.436005 7.673732 5.973866 29 C 6.582222 7.114226 8.307601 6.657010 5.506621 30 C 7.540673 8.039663 9.428095 7.704323 6.304499 31 C 8.914924 9.361612 10.725125 9.010825 7.714683 32 H 1.094479 2.799605 2.639424 2.150118 2.108093 33 H 2.783953 1.092949 3.465607 4.150185 2.573660 34 H 2.778986 1.089644 2.819421 4.238459 3.175517 35 H 2.163687 4.196475 3.514339 1.090889 2.740758 36 H 2.171148 4.229819 2.664129 1.092995 3.441634 37 H 2.163379 4.702501 3.989953 1.092946 2.720742 38 H 3.225845 2.408399 2.728473 3.801024 3.744696 39 H 3.794484 3.834069 2.129070 3.709063 4.957130 40 H 5.111716 5.118086 3.426014 5.515434 6.453415 41 H 5.648866 5.690322 3.426943 5.412288 7.037673 42 H 5.097552 2.872717 3.895395 6.377890 5.661676 43 H 4.948090 5.484517 7.206207 5.794736 3.498361 44 H 6.473283 4.457398 5.064318 7.268591 6.943799 45 H 6.348720 6.925949 8.609191 6.895064 4.854198 46 H 4.569213 5.234344 6.186374 4.635642 3.715172 47 H 8.295773 8.781190 10.423465 8.644874 6.870230 48 H 7.047880 7.541408 8.551929 6.993497 6.139224 16 17 18 19 20 16 C 0.000000 17 C 2.370973 0.000000 18 C 6.640815 6.810670 0.000000 19 C 1.384337 2.782640 7.997192 0.000000 20 C 2.757817 1.390762 8.143763 2.424760 0.000000 21 C 3.830896 4.224955 6.853773 4.585815 4.923855 22 C 6.672616 7.300219 1.372501 8.026165 8.568416 23 C 2.367823 2.385647 8.641796 1.386929 1.386102 24 C 7.911758 7.780565 1.469735 9.257506 9.145556 25 C 5.000256 4.307568 7.202483 5.686101 5.070605 26 C 9.131659 9.142039 2.508526 10.492254 10.504519 27 C 8.099473 7.548106 2.481712 9.392756 8.913071 28 C 10.324090 10.129697 3.777157 11.675456 11.503414 29 C 9.419470 8.711238 3.760221 10.693842 10.063961 30 C 10.458146 9.941834 4.269449 11.772134 11.308706 31 C 11.801884 11.155125 5.697614 13.100094 12.510745 32 H 2.710686 3.886441 4.307503 3.951990 4.849880 33 H 4.151284 4.480818 3.646566 5.480935 5.739968 34 H 2.905057 4.095257 4.856577 4.171959 5.089634 35 H 4.483191 3.845927 4.085947 5.496085 4.975492 36 H 3.252052 3.029191 5.343102 4.032167 3.844644 37 H 4.449741 4.654288 4.299701 5.408532 5.579364 38 H 4.030575 2.875594 4.920274 5.081749 4.200743 39 H 3.350630 1.084229 6.599069 3.866800 2.149630 40 H 2.152427 3.866103 8.649795 1.083516 3.410996 41 H 3.842023 2.165749 8.911585 3.400325 1.084300 42 H 3.732150 4.696039 7.167261 4.405759 5.261464 43 H 7.599679 8.341480 2.218525 8.943942 9.598432 44 H 5.895262 4.872907 7.879806 6.485850 5.548054 45 H 9.261636 9.540559 2.741053 10.626743 10.879210 46 H 7.327066 6.582236 2.668645 8.574872 7.934822 47 H 11.260407 11.162670 4.652987 12.621235 12.535826 48 H 9.752843 8.786620 4.628813 10.970459 10.103763 21 22 23 24 25 21 C 0.000000 22 C 6.922620 0.000000 23 C 5.060833 8.861959 0.000000 24 C 7.841364 2.536730 9.785647 0.000000 25 C 2.093250 7.632414 5.691241 7.879285 0.000000 26 C 8.915252 3.024206 11.093704 1.402631 9.019533 27 C 7.964499 3.773329 9.727887 1.403068 7.648136 28 C 9.944468 4.406231 12.190781 2.423486 9.830731 29 C 9.098737 4.953944 10.956633 2.424740 8.584439 30 C 10.031676 5.212871 12.133472 2.799905 9.636616 31 C 11.253674 6.617136 13.398960 4.228085 10.705715 32 H 4.942395 4.213684 4.850295 5.687280 6.032427 33 H 3.208717 3.823364 6.132614 4.685914 3.863258 34 H 2.650443 4.679617 5.093852 6.120840 4.139512 35 H 6.382476 4.858790 5.676726 4.889331 6.496172 36 H 6.110677 5.779013 4.259640 6.392846 6.564540 37 H 6.990829 4.633820 5.888722 5.361378 7.573340 38 H 3.621920 5.655047 5.117801 5.609853 3.078574 39 H 4.559361 7.276574 3.373788 7.397686 4.170019 40 H 5.138946 8.529725 2.162250 9.975389 6.469715 41 H 5.677934 9.440107 2.144332 9.814436 5.501526 42 H 1.081336 7.035216 5.112594 8.273063 3.153222 43 H 7.668802 1.080880 9.840846 2.944969 8.439438 44 H 3.139116 8.426372 6.304393 8.408660 1.081631 45 H 9.094227 2.727466 11.347111 2.164045 9.425052 46 H 7.327741 4.036965 8.813472 2.146564 6.912184 47 H 10.815151 5.066850 13.186182 3.407016 10.758515 48 H 9.400562 5.896302 11.099986 3.408831 8.660521 26 27 28 29 30 26 C 0.000000 27 C 2.415390 0.000000 28 C 1.384198 2.788915 0.000000 29 C 2.789972 1.384872 2.427789 0.000000 30 C 2.411006 2.410003 1.402749 1.401403 0.000000 31 C 3.715922 3.716176 2.451342 2.451561 1.428182 32 H 6.803974 6.142492 8.071971 7.520643 8.389919 33 H 5.773247 4.993209 6.879136 6.236827 7.083183 34 H 7.161786 6.561728 8.378624 7.870395 8.696359 35 H 6.216280 4.692623 7.159303 5.878215 7.018451 36 H 7.677717 6.370641 8.738480 7.609920 8.713258 37 H 6.504783 5.572321 7.606172 6.821871 7.748737 38 H 6.940982 5.254820 7.794554 6.332467 7.533571 39 H 8.786555 6.986761 9.665432 8.056008 9.344589 40 H 11.152738 10.218738 12.385530 11.548027 12.571455 41 H 11.197357 9.450399 12.121549 10.520984 11.818027 42 H 9.284021 8.553223 10.394318 9.745058 10.608441 43 H 2.916165 4.316894 4.249738 5.315283 5.291310 44 H 9.545075 8.024312 10.240087 8.833382 9.917337 45 H 1.085002 3.404876 2.130883 3.874873 3.388361 46 H 3.393260 1.084025 3.872844 2.147410 3.397019 47 H 2.146489 3.873720 1.084819 3.410247 2.159357 48 H 3.875006 2.148015 3.410445 1.085047 2.157964 31 32 33 34 35 31 C 0.000000 32 H 9.789968 0.000000 33 H 8.402558 3.217445 0.000000 34 H 10.056475 2.597849 1.779607 0.000000 35 H 8.261151 3.057865 4.279931 4.758243 0.000000 36 H 9.992902 2.499008 4.710456 4.511009 1.776641 37 H 9.058755 2.474070 4.851522 4.882457 1.774633 38 H 8.700762 4.033430 2.616379 3.455769 3.509613 39 H 10.488486 4.357863 4.504754 4.542712 3.588765 40 H 13.926662 4.462895 6.164772 4.663882 6.350330 41 H 12.955369 5.839498 6.589276 6.083190 5.555665 42 H 11.877329 4.905972 3.600561 2.552174 6.817266 43 H 6.624553 5.147839 4.660412 5.463835 5.915273 44 H 10.886026 6.964333 4.754731 5.191499 7.087419 45 H 4.580198 6.832435 5.963490 7.182335 6.674949 46 H 4.595955 5.576661 4.506291 6.044021 3.844838 47 H 2.673960 8.948748 7.764652 9.221416 8.175757 48 H 2.674354 8.052314 6.732858 8.388826 6.102193 36 37 38 39 40 36 H 0.000000 37 H 1.772610 0.000000 38 H 4.003329 4.835146 0.000000 39 H 3.245786 4.772079 2.362083 0.000000 40 H 4.812209 6.025562 6.066189 4.950218 0.000000 41 H 4.544678 6.310938 4.742593 2.502316 4.298949 42 H 6.361664 7.166767 4.455999 5.220288 4.745129 43 H 6.815328 5.594879 6.647775 8.335811 9.382257 44 H 7.255082 8.317397 3.605538 4.563782 7.305847 45 H 7.982173 6.706890 7.465027 9.296467 11.198796 46 H 5.546193 4.970810 4.343656 5.966881 9.452323 47 H 9.721425 8.514994 8.825090 10.723915 13.294248 48 H 7.861411 7.242887 6.421588 8.025939 11.882204 41 42 43 44 45 41 H 0.000000 42 H 6.107140 0.000000 43 H 10.487935 7.715322 0.000000 44 H 5.789058 4.170661 9.232557 0.000000 45 H 11.644334 9.343588 2.255603 10.035124 0.000000 46 H 8.426786 7.975409 4.787478 7.266460 4.296512 47 H 13.175155 11.220746 4.699484 11.173989 2.454184 48 H 10.455133 10.133199 6.337250 8.788144 4.959882 46 47 48 46 H 0.000000 47 H 4.957659 0.000000 48 H 2.481420 4.305722 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715205 0.0628189 0.0596916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.2167224644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.011284 -0.011064 -0.011981 Rot= 0.999999 0.000882 0.000187 -0.000719 Ang= 0.13 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3042 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2896 1256. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75098418 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 0.000105433 -0.000001451 -0.000369107 2 9 -0.000571754 0.001085311 -0.000244814 3 9 -0.000789584 -0.000161364 -0.000208439 4 8 0.000781396 -0.002641153 0.000140378 5 7 -0.000479121 0.000701549 0.000009986 6 7 0.000867134 0.000479941 -0.000521584 7 7 -0.000213775 0.000046096 -0.000456769 8 7 -0.000957062 0.001594890 0.000140314 9 7 0.000168404 0.000014860 -0.000016522 10 6 -0.000181922 -0.001080169 -0.000220490 11 6 -0.000067428 0.000690653 0.000095752 12 6 0.000783556 -0.000715375 -0.000635183 13 6 -0.000170334 0.000252519 -0.000269773 14 6 0.000221846 0.000401563 0.000170316 15 6 -0.000446847 -0.000032049 0.000527953 16 6 0.000261551 -0.000388810 0.000928191 17 6 0.000273348 0.000552229 0.000754937 18 6 -0.000215814 -0.000256500 -0.000524071 19 6 -0.000488190 -0.000026834 -0.000302558 20 6 -0.000575051 0.000011598 -0.000140468 21 6 0.000769091 0.000001624 -0.001367524 22 6 -0.000225922 -0.000002092 0.000277634 23 6 0.001278657 0.000266226 0.000423408 24 6 -0.000376006 0.000069704 -0.000303686 25 6 -0.000610246 -0.001110183 0.001928859 26 6 -0.000120977 -0.000022379 0.000036597 27 6 -0.000151391 -0.000362769 0.000866357 28 6 0.000244660 0.000142127 -0.000323717 29 6 0.000312443 0.000155987 -0.000281210 30 6 -0.000010922 -0.000120089 0.000374306 31 6 -0.000149725 0.000039443 -0.000128948 32 1 0.000548503 -0.000014131 -0.000460358 33 1 0.000032598 -0.000001821 0.000370513 34 1 -0.000482003 -0.000229678 0.000197653 35 1 0.000053630 -0.000105598 -0.000320306 36 1 0.000115521 -0.000045485 -0.000005340 37 1 0.000093067 -0.000021316 -0.000055989 38 1 0.000853378 0.001265793 0.000292534 39 1 -0.000368565 -0.000473795 -0.000371355 40 1 0.000070193 -0.000029548 -0.000011728 41 1 0.000127717 0.000004586 0.000052682 42 1 0.000007244 0.000150829 -0.000117112 43 1 -0.000190217 0.000021022 0.000036433 44 1 -0.000051088 -0.000149302 0.000153946 45 1 0.000056163 0.000050030 -0.000083285 46 1 -0.000034765 0.000046760 -0.000131898 47 1 -0.000067199 -0.000006989 -0.000024380 48 1 -0.000029624 -0.000046461 0.000117867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641153 RMS 0.000518964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213441 RMS 0.000531398 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= 3.13D-05 DEPred=-3.69D-04 R=-8.48D-02 Trust test=-8.48D-02 RLast= 2.90D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00259 0.00377 0.00619 0.00719 Eigenvalues --- 0.01081 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01790 0.01796 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02181 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02372 0.02403 Eigenvalues --- 0.02498 0.02542 0.02574 0.03707 0.04587 Eigenvalues --- 0.04836 0.05030 0.05432 0.05615 0.05688 Eigenvalues --- 0.05776 0.06471 0.06927 0.09238 0.12694 Eigenvalues --- 0.14592 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 0.16015 0.16895 Eigenvalues --- 0.16953 0.17839 0.18362 0.21553 0.22051 Eigenvalues --- 0.22361 0.22706 0.23341 0.23620 0.23793 Eigenvalues --- 0.23945 0.24081 0.24563 0.24662 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26406 0.27577 0.28039 0.29201 Eigenvalues --- 0.29472 0.29838 0.32018 0.33303 0.34165 Eigenvalues --- 0.34431 0.34451 0.34456 0.34719 0.34822 Eigenvalues --- 0.35320 0.35398 0.35409 0.35436 0.35475 Eigenvalues --- 0.35510 0.35601 0.35808 0.35826 0.35865 Eigenvalues --- 0.35940 0.38814 0.40950 0.41655 0.42415 Eigenvalues --- 0.42833 0.43088 0.44594 0.45461 0.45478 Eigenvalues --- 0.46706 0.46742 0.47276 0.47546 0.47686 Eigenvalues --- 0.47792 0.48126 0.48241 0.48970 0.52062 Eigenvalues --- 0.52235 0.53682 0.55382 0.56696 0.58419 Eigenvalues --- 0.60952 0.65033 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.75130114D-04. DidBck=T Rises=T En-DIIS coefs: 0.48929 0.51071 Iteration 1 RMS(Cart)= 0.06714107 RMS(Int)= 0.00106072 Iteration 2 RMS(Cart)= 0.00199690 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000538 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30443 -0.00043 0.00152 -0.00351 -0.00199 3.30244 R2 3.23389 -0.00036 0.00174 -0.00380 -0.00205 3.23183 R3 2.55350 -0.00062 0.00182 -0.00395 -0.00214 2.55137 R4 2.52875 0.00083 -0.00207 0.00456 0.00249 2.53124 R5 2.65281 -0.00002 -0.00293 0.00548 0.00255 2.65536 R6 1.84457 0.00104 -0.00002 0.00097 0.00095 1.84552 R7 2.55137 -0.00061 -0.00154 0.00240 0.00086 2.55223 R8 2.73396 0.00171 -0.00064 0.00327 0.00263 2.73659 R9 2.53453 0.00021 0.00201 -0.00360 -0.00158 2.53295 R10 2.45216 0.00071 -0.00201 0.00427 0.00226 2.45443 R11 2.60179 -0.00036 -0.00162 0.00271 0.00109 2.60289 R12 2.49940 0.00047 0.00079 -0.00113 -0.00034 2.49906 R13 2.50068 -0.00016 -0.00324 0.00594 0.00270 2.50339 R14 2.55671 -0.00081 -0.00159 0.00227 0.00068 2.55739 R15 2.19704 0.00016 -0.00065 0.00129 0.00063 2.19767 R16 2.95186 -0.00089 -0.00135 0.00096 -0.00038 2.95148 R17 2.92207 0.00025 -0.00079 0.00191 0.00111 2.92319 R18 2.89795 0.00059 -0.00021 0.00133 0.00112 2.89908 R19 2.89108 0.00003 -0.00050 0.00100 0.00049 2.89157 R20 2.84387 -0.00039 -0.00127 0.00181 0.00054 2.84441 R21 2.06827 -0.00064 0.00089 -0.00255 -0.00166 2.06661 R22 2.06538 0.00009 0.00038 -0.00058 -0.00020 2.06517 R23 2.05913 0.00045 0.00064 -0.00060 0.00004 2.05917 R24 2.63547 0.00057 -0.00048 0.00151 0.00103 2.63649 R25 2.63949 -0.00003 -0.00074 0.00138 0.00064 2.64013 R26 2.06148 0.00022 -0.00008 0.00044 0.00036 2.06184 R27 2.06546 -0.00010 0.00011 -0.00034 -0.00023 2.06523 R28 2.06537 0.00004 0.00019 -0.00031 -0.00012 2.06525 R29 2.61602 0.00020 -0.00014 0.00046 0.00033 2.61635 R30 2.62816 0.00020 -0.00031 0.00077 0.00046 2.62862 R31 2.04890 -0.00016 0.00012 -0.00044 -0.00032 2.04858 R32 2.59365 0.00034 0.00011 0.00008 0.00020 2.59385 R33 2.77740 -0.00020 -0.00024 0.00019 -0.00005 2.77734 R34 2.62092 -0.00038 -0.00003 -0.00033 -0.00036 2.62055 R35 2.04755 -0.00004 -0.00023 0.00038 0.00015 2.04770 R36 2.61935 -0.00030 -0.00015 -0.00003 -0.00019 2.61917 R37 2.04903 -0.00009 -0.00024 0.00032 0.00009 2.04912 R38 2.04343 -0.00016 0.00007 -0.00033 -0.00026 2.04316 R39 2.04257 -0.00009 -0.00042 0.00068 0.00025 2.04282 R40 2.65059 0.00010 -0.00126 0.00248 0.00121 2.65180 R41 2.65141 -0.00056 -0.00167 0.00255 0.00088 2.65229 R42 2.04399 -0.00021 -0.00045 0.00057 0.00012 2.04411 R43 2.61576 0.00025 0.00026 -0.00025 0.00002 2.61577 R44 2.05036 -0.00009 0.00050 -0.00106 -0.00056 2.04980 R45 2.61703 0.00032 0.00050 -0.00063 -0.00013 2.61690 R46 2.04851 0.00010 0.00058 -0.00097 -0.00038 2.04813 R47 2.65081 -0.00030 -0.00132 0.00218 0.00086 2.65167 R48 2.05001 -0.00007 0.00007 -0.00022 -0.00015 2.04986 R49 2.64827 -0.00008 -0.00090 0.00161 0.00071 2.64898 R50 2.05044 -0.00013 -0.00004 -0.00009 -0.00013 2.05031 R51 2.69887 0.00009 0.00138 -0.00249 -0.00111 2.69776 A1 1.56360 -0.00004 -0.00167 0.00300 0.00133 1.56493 A2 1.87186 0.00065 0.00108 -0.00011 0.00096 1.87282 A3 2.09495 0.00195 0.00031 0.00308 0.00340 2.09835 A4 1.91113 -0.00064 -0.00105 0.00073 -0.00031 1.91082 A5 2.27614 -0.00132 0.00063 -0.00364 -0.00301 2.27312 A6 1.95707 -0.00043 0.00085 -0.00230 -0.00145 1.95561 A7 1.79594 -0.00057 -0.00271 0.00396 0.00126 1.79720 A8 1.79614 -0.00164 -0.00382 0.00378 -0.00004 1.79610 A9 1.88012 -0.00221 -0.00339 -0.00119 -0.00459 1.87554 A10 1.90459 0.00141 0.00011 0.00360 0.00371 1.90831 A11 1.92766 0.00097 0.00274 0.00011 0.00286 1.93052 A12 1.91940 0.00026 0.00009 -0.00128 -0.00118 1.91822 A13 1.90387 0.00176 0.00064 0.00370 0.00434 1.90821 A14 1.92762 -0.00218 -0.00027 -0.00486 -0.00512 1.92250 A15 1.94134 0.00012 -0.00225 0.00403 0.00179 1.94313 A16 1.97144 -0.00032 -0.00309 0.00398 0.00091 1.97235 A17 1.85300 0.00025 0.00170 -0.00077 0.00092 1.85392 A18 1.92051 -0.00006 -0.00130 0.00116 -0.00012 1.92039 A19 1.90060 -0.00000 0.00405 -0.00655 -0.00251 1.89809 A20 1.87331 0.00002 0.00143 -0.00266 -0.00124 1.87207 A21 1.94270 0.00203 0.00118 0.00237 0.00353 1.94623 A22 1.89009 0.00007 0.00284 -0.00038 0.00243 1.89252 A23 1.88183 -0.00133 -0.00121 -0.00467 -0.00588 1.87595 A24 1.89373 -0.00029 -0.00200 0.00641 0.00440 1.89813 A25 1.94777 -0.00073 -0.00181 -0.00106 -0.00286 1.94491 A26 1.90671 0.00026 0.00117 -0.00282 -0.00164 1.90508 A27 2.14869 -0.00039 0.00102 -0.00267 -0.00167 2.14702 A28 2.10480 0.00068 -0.00092 0.00298 0.00203 2.10684 A29 2.02965 -0.00028 -0.00010 -0.00022 -0.00033 2.02932 A30 1.92283 0.00035 -0.00353 0.00766 0.00414 1.92697 A31 1.93097 0.00004 0.00017 -0.00020 -0.00002 1.93095 A32 1.92028 -0.00001 0.00101 -0.00197 -0.00096 1.91933 A33 1.90037 -0.00018 0.00078 -0.00191 -0.00113 1.89924 A34 1.89727 -0.00017 0.00054 -0.00152 -0.00098 1.89630 A35 1.89142 -0.00004 0.00110 -0.00226 -0.00116 1.89026 A36 1.98140 0.00027 0.00074 -0.00082 -0.00008 1.98131 A37 2.11087 -0.00039 0.00049 -0.00170 -0.00120 2.10966 A38 2.19055 0.00012 -0.00110 0.00225 0.00115 2.19171 A39 2.08213 0.00019 0.00016 0.00003 0.00018 2.08231 A40 2.04255 -0.00020 -0.00020 -0.00002 -0.00023 2.04232 A41 2.15849 0.00001 0.00004 0.00002 0.00006 2.15855 A42 2.13384 0.00010 -0.00023 0.00066 0.00043 2.13427 A43 2.05371 0.00048 -0.00225 0.00562 0.00337 2.05707 A44 2.09563 -0.00058 0.00246 -0.00628 -0.00382 2.09181 A45 2.00047 0.00012 -0.00053 0.00120 0.00067 2.00114 A46 2.07753 -0.00019 -0.00260 0.00453 0.00193 2.07947 A47 2.20518 0.00006 0.00312 -0.00572 -0.00260 2.20257 A48 2.04886 -0.00001 0.00064 -0.00125 -0.00061 2.04825 A49 2.11087 -0.00004 0.00045 -0.00095 -0.00050 2.11037 A50 2.12345 0.00005 -0.00109 0.00220 0.00111 2.12456 A51 2.06708 0.00002 0.00107 -0.00205 -0.00098 2.06610 A52 2.12240 -0.00012 0.00063 -0.00148 -0.00085 2.12155 A53 2.09371 0.00010 -0.00170 0.00353 0.00183 2.09554 A54 1.92392 0.00139 0.00315 -0.00311 0.00004 1.92397 A55 2.14421 -0.00058 -0.00069 0.00023 -0.00046 2.14374 A56 2.21504 -0.00082 -0.00246 0.00285 0.00039 2.21543 A57 1.92222 0.00008 0.00061 -0.00108 -0.00047 1.92175 A58 2.10835 -0.00020 0.00043 -0.00130 -0.00088 2.10747 A59 2.25260 0.00012 -0.00104 0.00239 0.00135 2.25395 A60 2.06961 -0.00008 0.00040 -0.00086 -0.00046 2.06916 A61 2.08514 -0.00008 0.00101 -0.00200 -0.00099 2.08416 A62 2.12843 0.00016 -0.00141 0.00286 0.00145 2.12987 A63 2.12369 0.00028 0.00270 -0.00452 -0.00182 2.12187 A64 2.08547 -0.00012 -0.00243 0.00434 0.00191 2.08738 A65 2.07402 -0.00016 -0.00027 0.00018 -0.00009 2.07393 A66 1.99761 0.00145 0.00441 -0.00537 -0.00096 1.99665 A67 2.12500 -0.00069 -0.00158 0.00161 0.00002 2.12503 A68 2.16055 -0.00076 -0.00283 0.00377 0.00094 2.16149 A69 2.10884 0.00008 0.00030 -0.00038 -0.00008 2.10876 A70 2.10072 0.00002 -0.00091 0.00180 0.00088 2.10160 A71 2.07360 -0.00010 0.00061 -0.00140 -0.00079 2.07280 A72 2.10926 0.00014 -0.00094 0.00203 0.00109 2.11035 A73 2.07292 0.00003 -0.00232 0.00453 0.00220 2.07512 A74 2.10100 -0.00017 0.00327 -0.00656 -0.00329 2.09771 A75 2.09070 0.00000 0.00115 -0.00214 -0.00099 2.08971 A76 2.09939 -0.00002 0.00163 -0.00314 -0.00150 2.09789 A77 2.09309 0.00002 -0.00279 0.00528 0.00249 2.09558 A78 2.09010 0.00002 0.00229 -0.00427 -0.00198 2.08812 A79 2.10060 -0.00004 0.00037 -0.00079 -0.00041 2.10019 A80 2.09248 0.00002 -0.00266 0.00506 0.00240 2.09488 A81 2.09343 -0.00009 -0.00253 0.00458 0.00206 2.09548 A82 2.09390 0.00013 0.00074 -0.00113 -0.00039 2.09351 A83 2.09585 -0.00005 0.00179 -0.00345 -0.00166 2.09419 A84 3.14304 -0.00014 -0.00140 -0.00124 -0.00264 3.14040 A85 3.14079 0.00003 0.00018 0.00056 0.00075 3.14154 D1 0.00583 0.00005 0.00025 0.00085 0.00111 0.00693 D2 3.11982 0.00004 0.00567 -0.00928 -0.00361 3.11621 D3 -0.00261 -0.00009 -0.00125 0.00003 -0.00122 -0.00383 D4 3.13261 -0.00005 -0.00074 0.00010 -0.00064 3.13197 D5 -2.80630 0.00115 0.01463 -0.00712 0.00752 -2.79878 D6 -0.72298 0.00098 0.01285 -0.00731 0.00553 -0.71745 D7 1.39919 -0.00020 0.01434 -0.01094 0.00341 1.40260 D8 3.09691 0.00009 0.00084 0.00103 0.00188 3.09879 D9 -0.00220 0.00015 0.00291 -0.00256 0.00037 -0.00183 D10 -1.00489 -0.00033 -0.00033 0.00038 0.00005 -1.00484 D11 1.07539 0.00057 -0.00027 0.00942 0.00915 1.08454 D12 3.13656 0.00018 0.00199 0.00333 0.00532 -3.14131 D13 2.08411 -0.00036 -0.00295 0.00500 0.00204 2.08615 D14 -2.11880 0.00054 -0.00290 0.01404 0.01114 -2.10766 D15 -0.05763 0.00015 -0.00064 0.00795 0.00731 -0.05032 D16 -0.00283 -0.00020 -0.00313 0.00197 -0.00115 -0.00398 D17 -3.13870 0.00000 -0.00343 0.00608 0.00265 -3.13605 D18 -3.09612 -0.00024 -0.00074 -0.00235 -0.00308 -3.09920 D19 0.05119 -0.00004 -0.00104 0.00176 0.00073 0.05192 D20 -0.00730 0.00001 0.00082 -0.00147 -0.00065 -0.00795 D21 -3.11981 0.00003 -0.00491 0.00928 0.00438 -3.11543 D22 0.00531 -0.00009 -0.00186 0.00153 -0.00033 0.00499 D23 -3.13318 -0.00002 0.00025 -0.00048 -0.00022 -3.13340 D24 0.00663 -0.00005 -0.00186 0.00238 0.00052 0.00716 D25 -3.14129 -0.00003 -0.00164 0.00253 0.00089 -3.14040 D26 0.00641 0.00015 0.00181 -0.00044 0.00137 0.00778 D27 -3.14119 -0.00006 0.00213 -0.00477 -0.00263 3.13936 D28 -0.00830 -0.00006 0.00009 -0.00127 -0.00118 -0.00949 D29 3.13976 -0.00008 -0.00015 -0.00141 -0.00155 3.13821 D30 -0.94717 0.00014 0.02948 -0.03401 -0.00452 -0.95170 D31 1.22252 -0.00009 0.02372 -0.02632 -0.00259 1.21993 D32 -3.01224 -0.00007 0.02483 -0.02786 -0.00302 -3.01526 D33 -3.02105 -0.00040 0.03129 -0.03692 -0.00562 -3.02667 D34 -0.85135 -0.00063 0.02554 -0.02922 -0.00370 -0.85505 D35 1.19708 -0.00061 0.02664 -0.03077 -0.00413 1.19295 D36 1.14565 0.00101 0.03116 -0.03247 -0.00131 1.14434 D37 -2.96784 0.00078 0.02540 -0.02478 0.00062 -2.96722 D38 -0.91941 0.00080 0.02650 -0.02632 0.00019 -0.91923 D39 1.12384 0.00190 0.02726 0.03608 0.06334 1.18718 D40 -0.95427 0.00079 0.02432 0.03107 0.05539 -0.89888 D41 -3.05600 0.00111 0.02529 0.03102 0.05631 -2.99969 D42 -3.10056 0.00021 0.02325 0.03603 0.05928 -3.04127 D43 1.10452 -0.00091 0.02032 0.03102 0.05133 1.15585 D44 -0.99721 -0.00059 0.02129 0.03097 0.05226 -0.94495 D45 -0.99835 0.00117 0.02394 0.03669 0.06064 -0.93771 D46 -3.07646 0.00006 0.02101 0.03169 0.05269 -3.02377 D47 1.10499 0.00037 0.02198 0.03164 0.05362 1.15861 D48 3.13751 0.00025 0.03734 0.02773 0.06508 -3.08059 D49 0.00580 -0.00011 0.03724 0.01638 0.05363 0.05942 D50 1.07429 0.00131 0.03947 0.02687 0.06633 1.14062 D51 -2.05743 0.00095 0.03936 0.01552 0.05488 -2.00254 D52 -1.03719 0.00122 0.03911 0.02912 0.06823 -0.96895 D53 2.11428 0.00086 0.03901 0.01777 0.05678 2.17107 D54 1.13213 -0.00027 -0.00558 0.00459 -0.00099 1.13114 D55 -0.97010 -0.00030 -0.00436 0.00209 -0.00227 -0.97237 D56 -3.05952 -0.00027 -0.00649 0.00629 -0.00020 -3.05972 D57 -1.06608 0.00010 0.00100 -0.00440 -0.00340 -1.06948 D58 3.11488 0.00007 0.00221 -0.00689 -0.00468 3.11020 D59 1.02545 0.00010 0.00009 -0.00269 -0.00260 1.02285 D60 -3.11489 0.00010 -0.00236 0.00200 -0.00036 -3.11525 D61 1.06607 0.00008 -0.00115 -0.00049 -0.00164 1.06443 D62 -1.02336 0.00010 -0.00328 0.00371 0.00043 -1.02293 D63 1.93510 0.00007 -0.00032 0.00059 0.00027 1.93537 D64 -1.23758 0.00006 0.00580 -0.01088 -0.00507 -1.24266 D65 -2.16704 -0.00006 -0.00652 0.00973 0.00321 -2.16383 D66 0.94347 -0.00006 -0.00040 -0.00174 -0.00214 0.94133 D67 -0.10134 -0.00008 -0.00155 0.00097 -0.00058 -0.10193 D68 3.00916 -0.00008 0.00457 -0.01050 -0.00593 3.00323 D69 -0.00334 0.00046 0.00403 -0.00051 0.00353 0.00019 D70 -3.13856 -0.00016 0.00064 -0.00658 -0.00592 3.13870 D71 3.12877 0.00080 0.00413 0.01040 0.01452 -3.13990 D72 -0.00645 0.00019 0.00074 0.00433 0.00507 -0.00138 D73 3.13802 0.00011 -0.00089 0.00605 0.00517 -3.14000 D74 0.00045 0.00041 0.00183 0.00740 0.00925 0.00970 D75 0.00566 -0.00022 -0.00100 -0.00453 -0.00553 0.00012 D76 -3.13192 0.00007 0.00172 -0.00318 -0.00145 -3.13337 D77 -3.13255 -0.00064 -0.00352 -0.00707 -0.01059 3.14005 D78 0.00807 -0.00052 -0.00285 -0.00554 -0.00839 -0.00032 D79 0.00280 -0.00004 -0.00021 -0.00113 -0.00134 0.00147 D80 -3.13977 0.00009 0.00047 0.00040 0.00087 -3.13890 D81 -0.00139 0.00010 0.00073 0.00160 0.00233 0.00095 D82 3.14056 0.00014 0.00060 0.00241 0.00301 -3.13962 D83 3.13609 -0.00020 -0.00208 0.00025 -0.00181 3.13428 D84 -0.00515 -0.00015 -0.00221 0.00106 -0.00113 -0.00628 D85 -0.00083 0.00012 0.00201 -0.00087 0.00114 0.00031 D86 -3.13537 0.00007 0.00145 -0.00093 0.00051 -3.13486 D87 3.13740 0.00004 -0.00030 0.00134 0.00104 3.13844 D88 0.00286 -0.00000 -0.00087 0.00127 0.00041 0.00326 D89 -3.02523 -0.00008 0.00035 -0.00315 -0.00280 -3.02803 D90 0.11714 -0.00009 0.00064 -0.00394 -0.00329 0.11385 D91 0.11986 0.00000 0.00275 -0.00544 -0.00269 0.11717 D92 -3.02095 -0.00001 0.00304 -0.00622 -0.00319 -3.02413 D93 -3.14122 -0.00001 -0.00040 0.00064 0.00024 -3.14098 D94 0.00193 -0.00009 -0.00011 -0.00211 -0.00223 -0.00029 D95 0.00136 -0.00013 -0.00108 -0.00090 -0.00198 -0.00062 D96 -3.13867 -0.00022 -0.00079 -0.00365 -0.00445 3.14007 D97 3.14056 -0.00002 0.00015 -0.00089 -0.00075 3.13982 D98 -0.00260 0.00006 -0.00015 0.00188 0.00174 -0.00086 D99 -0.00138 -0.00006 0.00028 -0.00169 -0.00141 -0.00279 D100 3.13864 0.00002 -0.00001 0.00108 0.00108 3.13972 D101 -3.13544 -0.00001 0.00057 -0.00134 -0.00078 -3.13621 D102 0.01452 -0.00001 0.00150 -0.00311 -0.00161 0.01291 D103 0.00538 -0.00000 0.00028 -0.00056 -0.00029 0.00509 D104 -3.12784 -0.00000 0.00121 -0.00233 -0.00112 -3.12897 D105 3.13671 0.00001 -0.00081 0.00178 0.00097 3.13767 D106 -0.00289 0.00001 -0.00089 0.00186 0.00098 -0.00191 D107 -0.00413 0.00000 -0.00053 0.00102 0.00049 -0.00364 D108 3.13946 0.00000 -0.00060 0.00111 0.00050 3.13996 D109 -0.00296 0.00000 0.00018 -0.00031 -0.00013 -0.00310 D110 -3.14048 0.00000 0.00042 -0.00070 -0.00028 -3.14076 D111 3.13039 0.00000 -0.00075 0.00145 0.00070 3.13109 D112 -0.00712 0.00001 -0.00051 0.00106 0.00055 -0.00657 D113 0.00047 0.00000 0.00033 -0.00060 -0.00027 0.00021 D114 -3.13943 -0.00001 -0.00000 -0.00013 -0.00013 -3.13956 D115 3.14004 0.00000 0.00040 -0.00067 -0.00027 3.13976 D116 0.00013 -0.00000 0.00006 -0.00020 -0.00014 -0.00000 D117 -0.00078 0.00000 -0.00038 0.00074 0.00036 -0.00042 D118 -3.14102 0.00001 0.00001 0.00024 0.00025 -3.14077 D119 3.13675 -0.00000 -0.00061 0.00111 0.00050 3.13724 D120 -0.00349 0.00001 -0.00022 0.00060 0.00039 -0.00311 D121 0.00202 -0.00000 0.00013 -0.00029 -0.00016 0.00186 D122 -3.14093 -0.00001 -0.00027 0.00022 -0.00005 -3.14098 D123 -3.14125 0.00000 0.00046 -0.00076 -0.00030 -3.14155 D124 -0.00102 -0.00001 0.00007 -0.00026 -0.00019 -0.00120 Item Value Threshold Converged? Maximum Force 0.002213 0.000002 NO RMS Force 0.000531 0.000001 NO Maximum Displacement 0.445089 0.000006 NO RMS Displacement 0.067383 0.000004 NO Predicted change in Energy=-3.546139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.778263 -1.672214 2.588734 2 9 0 -3.590096 -1.074416 1.730937 3 9 0 -6.971565 -1.101726 -1.497522 4 8 0 -0.843054 0.299943 -1.231266 5 7 0 -2.174809 2.039697 0.744442 6 7 0 1.559091 -1.012344 0.241921 7 7 0 -1.869959 2.761376 -0.355703 8 7 0 -3.599737 3.697811 0.735125 9 7 0 8.665179 0.895329 -1.706563 10 6 0 -1.547015 -0.194377 -0.120163 11 6 0 -0.878629 -1.543307 0.295825 12 6 0 -1.449362 0.822134 1.041738 13 6 0 -3.016926 -0.445745 -0.480324 14 6 0 -0.811704 -2.517870 -0.881935 15 6 0 0.490983 -1.361646 0.893139 16 6 0 -3.965677 -0.870536 0.450229 17 6 0 -3.474737 -0.252606 -1.786076 18 6 0 2.668215 -0.961548 1.057067 19 6 0 -5.295868 -1.098302 0.141067 20 6 0 -4.800246 -0.468802 -2.148263 21 6 0 -3.208217 2.609118 1.380405 22 6 0 2.430542 -1.289728 2.368501 23 6 0 -5.689735 -0.889239 -1.172022 24 6 0 3.962815 -0.571781 0.480759 25 6 0 -2.755452 3.743006 -0.321563 26 6 0 5.148319 -0.632259 1.229156 27 6 0 4.023918 -0.126961 -0.849018 28 6 0 6.358388 -0.255314 0.672673 29 6 0 5.228396 0.251370 -1.418029 30 6 0 6.404171 0.189787 -0.657276 31 6 0 7.649811 0.578730 -1.236181 32 1 0 -1.516905 -1.973779 1.072524 33 1 0 -0.398116 1.075917 1.199151 34 1 0 -1.860412 0.413107 1.964291 35 1 0 -0.158683 -2.126087 -1.663296 36 1 0 -1.806675 -2.681650 -1.303337 37 1 0 -0.417788 -3.480904 -0.547581 38 1 0 -1.036254 1.255049 -1.296122 39 1 0 -2.757260 0.069933 -2.531989 40 1 0 -5.995809 -1.425731 0.900705 41 1 0 -5.142462 -0.316909 -3.165920 42 1 0 -3.626638 2.209414 2.293720 43 1 0 3.120772 -1.321426 3.199866 44 1 0 -2.782426 4.512050 -1.081767 45 1 0 5.132534 -0.983221 2.255392 46 1 0 3.109180 -0.081267 -1.428534 47 1 0 7.268791 -0.306840 1.260185 48 1 0 5.264447 0.595579 -2.446326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.491741 0.000000 3 F 8.779680 4.675257 0.000000 4 O 4.594613 4.267287 6.292393 0.000000 5 N 5.089237 3.560043 6.156607 2.950210 0.000000 6 N 2.559815 5.360517 8.706649 3.108485 4.848660 7 N 5.944705 4.693212 6.500284 2.807098 1.350583 8 N 7.172163 4.875027 6.276105 4.797030 2.186286 9 N 9.340519 12.879754 15.765141 9.538705 11.172392 10 C 3.863812 2.893997 5.669757 1.405155 2.476441 11 C 2.831844 3.103458 6.366706 2.393918 3.836568 12 C 3.684737 2.941876 6.375249 2.409738 1.448143 13 C 5.032574 2.369267 4.135719 2.417784 2.895969 14 C 3.910073 4.078004 6.350456 2.839557 5.027383 15 C 1.747577 4.176076 7.840436 3.008925 4.324083 16 C 5.265060 1.350126 3.589226 3.734731 3.429756 17 C 6.264364 3.613594 3.609996 2.745702 3.653490 18 C 2.534357 6.295497 9.973511 4.376852 5.706145 19 C 6.573851 2.331935 2.343703 4.864765 4.466779 20 C 7.416677 4.108457 2.353441 4.134152 4.642545 21 C 5.973432 3.719829 6.017940 4.212731 1.340381 22 C 1.710212 6.058129 10.167650 5.118770 5.910322 23 C 7.522721 3.587471 1.339473 4.990789 4.960465 24 C 3.974404 7.672161 11.124527 5.175647 6.675311 25 C 7.090951 5.302541 6.529159 4.042216 2.091596 26 C 4.693330 8.763971 12.431684 6.543641 7.810410 27 C 4.973954 8.094878 11.057639 4.900590 6.757051 28 C 6.067676 10.038086 13.531955 7.469543 8.836724 29 C 6.289516 9.457245 12.275025 6.074517 7.917187 30 C 6.756809 10.353121 13.464186 7.270754 8.887400 31 C 8.180152 11.741898 14.719947 8.497441 10.128201 32 H 2.767243 2.353822 6.092530 3.306256 4.080253 33 H 3.296518 3.885288 7.431312 2.589793 2.071780 34 H 3.420687 2.293247 6.356315 3.355503 2.057346 35 H 4.377628 4.939780 6.891455 2.557467 5.216870 36 H 4.780071 3.869187 5.404624 3.134271 5.159462 37 H 3.812921 4.587631 7.036680 3.865628 5.935780 38 H 5.191671 4.594737 6.389278 0.976606 2.464931 39 H 6.461950 4.491735 4.494804 2.325719 3.867069 40 H 6.985574 2.569079 2.609324 5.837305 5.160780 41 H 8.367071 5.192578 2.597134 4.754818 5.445318 42 H 5.878539 3.331906 6.043649 4.880568 2.129993 43 H 2.446198 6.874191 11.134136 6.162442 6.735684 44 H 8.024724 6.306523 7.016852 4.639543 3.133171 45 H 4.421030 8.738858 12.673106 7.036402 8.050979 46 H 4.909453 7.473212 10.132498 3.975474 6.094330 47 H 6.764336 10.896155 14.526683 8.507499 9.744424 48 H 7.114813 9.931834 12.389555 6.234208 8.222470 6 7 8 9 10 6 N 0.000000 7 N 5.133859 0.000000 8 N 7.003022 2.249210 0.000000 9 N 7.611326 10.784066 12.815767 0.000000 10 C 3.232347 2.982659 4.482669 10.391969 0.000000 11 C 2.495458 4.465145 5.921716 10.051904 1.561856 12 C 3.613283 2.427015 3.603837 10.481529 1.546883 13 C 4.667184 3.408327 4.357298 11.822593 1.534125 14 C 3.024951 5.409923 7.001621 10.106496 2.553350 15 C 1.298827 4.912531 6.508230 8.869604 2.557876 16 C 5.530512 4.269935 4.591827 12.934780 2.575357 17 C 5.479909 3.702076 4.688057 12.194328 2.548484 18 C 1.377388 6.037475 7.816680 6.859244 4.443262 19 C 6.856240 5.184665 5.121764 14.223190 3.865130 20 C 6.815393 4.715284 5.207284 13.541551 3.843437 21 C 6.094125 2.197314 1.324736 12.387250 3.587602 22 C 2.314889 6.505924 7.994231 7.762172 4.818112 23 C 7.386466 5.346407 5.389465 14.475288 4.330286 24 C 2.455408 6.769850 8.688286 5.389714 5.555337 25 C 6.445631 1.322445 1.353310 11.851511 4.123576 26 C 3.741878 7.955172 9.773539 4.829107 6.843968 27 C 2.837151 6.582069 8.675166 4.829261 5.618814 28 C 4.877693 8.824040 10.714259 3.507995 7.945294 29 C 4.220925 7.603638 9.718537 3.508477 6.912983 30 C 5.072324 8.669789 10.692201 2.590550 7.978560 31 C 6.466310 9.806386 11.839216 1.162956 9.296493 32 H 3.328065 4.958445 6.051360 10.937547 2.142353 33 H 3.017910 2.724824 4.164136 9.519406 2.161991 34 H 4.085520 3.301035 3.914764 11.157768 2.193673 35 H 2.796610 5.340933 7.177121 9.326917 2.835529 36 H 4.062362 5.525265 6.933103 11.073260 2.766559 37 H 3.259624 6.411839 7.956386 10.148643 3.501299 38 H 3.773919 1.961753 4.082217 9.716772 1.935095 39 H 5.243738 3.573149 4.954321 11.481930 2.711357 40 H 7.594828 6.011079 5.658557 15.070824 4.727597 41 H 7.550353 5.299286 5.806559 13.937367 4.713692 42 H 6.440605 3.226457 2.155289 12.992992 3.991225 43 H 3.359140 7.363338 8.742593 7.728357 5.837899 44 H 7.149815 2.103479 2.152225 12.021593 4.959978 45 H 4.101757 8.359111 10.023763 5.630774 7.133155 46 H 2.461727 5.832959 7.998276 5.648023 4.837848 47 H 5.842539 9.774548 11.594732 3.492378 8.923925 48 H 4.851984 7.743457 9.915605 3.493147 7.240931 11 12 13 14 15 11 C 0.000000 12 C 2.545080 0.000000 13 C 2.525739 2.526153 0.000000 14 C 1.530154 3.906757 3.052538 0.000000 15 C 1.505198 2.925050 3.876944 2.486913 0.000000 16 C 3.163277 3.089798 1.395172 3.799462 4.505460 17 C 3.569313 3.640569 1.397098 3.611181 4.912748 18 C 3.673967 4.487338 5.911890 4.276880 2.219749 19 C 4.442294 4.392595 2.450620 4.813464 5.841456 20 C 4.744176 4.803232 2.441881 4.659477 6.168014 21 C 4.883229 2.530134 3.582052 6.094871 5.448713 22 C 3.912915 4.612366 6.205080 4.752455 2.437982 23 C 5.072388 5.080383 2.796255 5.150900 6.533708 24 C 4.941422 5.616882 7.046726 5.332939 3.584350 25 C 5.643469 3.477924 4.199907 6.579570 6.170277 26 C 6.166459 6.758682 8.344359 6.598039 4.726065 27 C 5.229883 5.867925 7.057694 5.394514 4.128098 28 C 7.360392 7.890379 9.447866 7.677643 5.974866 29 C 6.591959 7.139236 8.327700 6.666251 5.512386 30 C 7.546601 8.060055 9.444166 7.710430 6.306863 31 C 8.921007 9.383129 10.742445 9.017297 7.716727 32 H 1.093601 2.796898 2.645049 2.147848 2.106775 33 H 2.811978 1.092842 3.463273 4.173401 2.612633 34 H 2.752313 1.089665 2.837480 4.217987 3.134673 35 H 2.167052 4.204173 3.520301 1.091080 2.746234 36 H 2.171270 4.231259 2.672326 1.092872 3.441824 37 H 2.162866 4.701725 3.996526 1.092885 2.718969 38 H 3.223343 2.413227 2.735195 3.802222 3.737968 39 H 3.758767 3.879166 2.131356 3.633812 4.932748 40 H 5.154147 5.073753 3.426567 5.589769 6.487113 41 H 5.627433 5.713212 3.427379 5.368079 7.021619 42 H 5.062217 2.869239 3.888051 6.352625 5.627512 43 H 4.947514 5.489854 7.209851 5.792836 3.498342 44 H 6.495348 4.461144 4.999646 7.303660 7.008264 45 H 6.347258 6.932072 8.613171 6.894341 4.852106 46 H 4.584059 5.262954 6.209760 4.648563 3.726190 47 H 8.296945 8.793662 10.432863 8.647065 6.869208 48 H 7.059151 7.569224 8.575002 7.004320 6.145626 16 17 18 19 20 16 C 0.000000 17 C 2.371480 0.000000 18 C 6.662210 6.806020 0.000000 19 C 1.384511 2.783092 8.017754 0.000000 20 C 2.758633 1.391004 8.142164 2.425478 0.000000 21 C 3.680620 4.276342 6.883797 4.431615 4.945669 22 C 6.690822 7.294413 1.372607 8.043353 8.565008 23 C 2.367367 2.385075 8.650398 1.386738 1.386003 24 C 7.934177 7.781876 1.469708 9.279862 9.149514 25 C 4.831675 4.315911 7.310925 5.486894 5.025668 26 C 9.150324 9.142913 2.507781 10.511051 10.507503 27 C 8.128627 7.558022 2.483471 9.422430 8.925848 28 C 10.344771 10.135867 3.776759 11.696792 11.511662 29 C 9.448811 8.725478 3.761888 10.724390 10.080950 30 C 10.482585 9.953025 4.268713 11.797773 11.322355 31 C 11.826406 11.169112 5.696292 13.126304 12.527295 32 H 2.756968 3.868738 4.305819 3.989315 4.839292 33 H 4.132439 4.488001 3.684268 5.462120 5.741958 34 H 2.893485 4.136963 4.818837 4.172632 5.131615 35 H 4.531732 3.810672 4.092417 5.541005 4.952362 36 H 3.319099 2.985921 5.343678 4.094846 3.817337 37 H 4.516321 4.615269 4.294818 5.472357 5.553456 38 H 4.018628 2.908484 4.916695 5.074258 4.226753 39 H 3.352369 1.084062 6.586429 3.867109 2.147387 40 H 2.152349 3.866629 8.677858 1.083595 3.411934 41 H 3.842897 2.165505 8.902575 3.401510 1.084347 42 H 3.605481 4.767531 7.156080 4.285000 5.318026 43 H 7.614562 8.336830 2.219439 8.958006 9.595414 44 H 5.720080 4.865932 8.015259 6.268075 5.478858 45 H 9.276246 9.536895 2.740314 10.641202 10.877358 46 H 7.362492 6.595844 2.673492 8.610624 7.951554 47 H 11.277723 11.167185 4.651365 12.639205 12.542144 48 H 9.784412 8.805038 4.630208 11.003822 10.125206 21 22 23 24 25 21 C 0.000000 22 C 6.926250 0.000000 23 C 4.991124 8.867615 0.000000 24 C 7.896277 2.535129 9.798173 0.000000 25 C 2.094610 7.710992 5.548964 8.024726 0.000000 26 C 8.964435 3.019385 11.103833 1.403273 9.166094 27 C 8.047374 3.774030 9.748870 1.403533 7.823984 28 C 10.011283 4.401570 12.205001 2.423995 10.001858 29 C 9.196013 4.953865 10.980305 2.425834 8.782687 30 C 10.119452 5.209032 12.152852 2.799165 9.830400 31 C 11.351906 6.612535 13.420228 4.226759 10.914150 32 H 4.894719 4.210680 4.860732 5.687102 6.013245 33 H 3.206280 3.868457 6.122543 4.716854 3.870785 34 H 2.641962 4.634148 5.118230 6.089405 4.136962 35 H 6.402026 4.864049 5.688908 4.898938 6.556655 36 H 6.095820 5.777011 4.278801 6.396997 6.568125 37 H 6.970795 4.627934 5.907628 5.358187 7.596093 38 H 3.703340 5.650135 5.125257 5.611177 3.177317 39 H 4.685899 7.264763 3.371784 7.392420 4.286893 40 H 4.927554 8.554316 2.162800 10.003988 6.221712 41 H 5.742125 9.430089 2.145390 9.811692 5.501917 42 H 1.081196 6.995643 5.086196 8.283820 3.154453 43 H 7.669141 1.081013 9.845061 2.943561 8.519328 44 H 3.140817 8.528776 6.134697 8.589826 1.081695 45 H 9.123520 2.721672 11.352423 2.164913 9.549777 46 H 7.418748 4.042079 8.839656 2.148185 7.088326 47 H 10.875889 5.059949 13.197659 3.406930 10.926511 48 H 9.512321 5.896436 11.127562 3.409516 8.873540 26 27 28 29 30 26 C 0.000000 27 C 2.416280 0.000000 28 C 1.384206 2.789582 0.000000 29 C 2.791917 1.384801 2.429948 0.000000 30 C 2.410715 2.408878 1.403202 1.401779 0.000000 31 C 3.715082 3.714161 2.450944 2.450200 1.427595 32 H 6.800693 6.148478 8.070518 7.526834 8.391464 33 H 5.803594 5.019591 6.906497 6.259963 7.106521 34 H 7.124292 6.544595 8.346481 7.856046 8.673282 35 H 6.225920 4.706773 7.171385 5.893478 7.031814 36 H 7.680200 6.381901 8.744140 7.622859 8.722415 37 H 6.500240 5.573917 7.603290 6.823998 7.747589 38 H 6.941751 5.264522 7.799877 6.345713 7.543396 39 H 8.782794 6.989674 9.668024 8.065019 9.352044 40 H 11.177167 10.253939 12.411610 11.583263 12.601456 41 H 11.194477 9.456566 12.124692 10.532462 11.826866 42 H 9.284842 8.594560 10.411697 9.799115 10.649150 43 H 2.910258 4.316930 4.243284 5.314201 5.286021 44 H 9.731444 8.240201 10.457548 9.079633 10.161482 45 H 1.084705 3.405814 2.130157 3.876523 3.387719 46 H 3.394848 1.083823 3.873334 2.145189 3.394889 47 H 2.145521 3.874312 1.084739 3.412864 2.161218 48 H 3.876885 2.147643 3.413046 1.084976 2.159707 31 32 33 34 35 31 C 0.000000 32 H 9.791532 0.000000 33 H 8.423013 3.250903 0.000000 34 H 10.035676 2.571083 1.778502 0.000000 35 H 8.274723 3.058214 4.301600 4.743709 0.000000 36 H 10.002985 2.495949 4.729249 4.500866 1.775978 37 H 9.057646 2.470673 4.880171 4.853244 1.774115 38 H 8.712560 4.033217 2.581801 3.466756 3.512411 39 H 10.499768 4.325246 4.527579 4.597677 3.511372 40 H 13.956614 4.515579 6.138524 4.649090 6.413785 41 H 12.967972 5.818443 6.595652 6.133827 5.510813 42 H 11.928019 4.841631 3.592528 2.540629 6.817716 43 H 6.618255 5.143851 4.704539 5.417329 5.920528 44 H 11.150176 6.950430 4.763878 5.189403 7.161499 45 H 4.579023 6.826084 5.995313 7.136930 6.682757 46 H 4.592376 5.589057 4.532651 6.037592 3.862037 47 H 2.676052 8.944404 7.790840 9.184576 8.186805 48 H 2.674826 8.060437 6.751655 8.381555 6.118084 36 37 38 39 40 36 H 0.000000 37 H 1.771716 0.000000 38 H 4.011384 4.834466 0.000000 39 H 3.159811 4.692488 2.427701 0.000000 40 H 4.897344 6.118462 6.050605 4.950616 0.000000 41 H 4.493183 6.260120 4.777881 2.498140 4.300596 42 H 6.338264 7.123863 4.528562 5.349828 4.557163 43 H 6.812399 5.588212 6.643267 8.327143 9.402610 44 H 7.262954 8.352495 3.701773 4.672920 7.036566 45 H 7.981343 6.700833 7.461705 9.288542 11.219225 46 H 5.562670 4.977259 4.357510 5.971231 9.493880 47 H 9.724991 8.510358 8.828814 10.725868 13.316559 48 H 7.877019 7.246430 6.438688 8.039368 11.919802 41 42 43 44 45 41 H 0.000000 42 H 6.203845 0.000000 43 H 10.479185 7.669125 0.000000 44 H 5.764746 4.172377 9.338607 0.000000 45 H 11.636586 9.322954 2.248022 10.197118 0.000000 46 H 8.435854 8.029548 4.791682 7.478625 4.298697 47 H 13.176862 11.229875 4.690182 11.390057 2.451840 48 H 10.471591 10.204112 6.336382 9.052786 4.961468 46 47 48 46 H 0.000000 47 H 4.958070 0.000000 48 H 2.477740 4.309289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760977 0.0620990 0.0594712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.7495918800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.004625 0.011276 0.002388 Rot= 1.000000 -0.000479 0.000014 0.000666 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3355 1628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3138 589. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75113173 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 -0.000489342 -0.000016089 0.000042477 2 9 0.000110937 -0.000366286 0.000157485 3 9 0.000101225 -0.000043182 0.000078198 4 8 -0.000029032 0.000974501 0.000467814 5 7 0.000812535 0.001076582 -0.001358664 6 7 0.000416422 0.000213523 0.000324593 7 7 0.001512895 -0.002083363 -0.001016230 8 7 -0.001130978 0.000394515 0.000887256 9 7 -0.000539131 -0.000140066 0.000189944 10 6 -0.000183215 -0.000184325 0.000435967 11 6 -0.000098013 0.000800025 -0.000770738 12 6 0.000250964 0.000071862 -0.000418577 13 6 -0.000152243 0.000393627 -0.000389588 14 6 0.000143748 0.000237447 0.000091105 15 6 0.000511586 0.000266991 -0.000029729 16 6 0.000188041 0.000130786 -0.000102560 17 6 0.000375272 -0.000224793 0.000458480 18 6 -0.000414196 -0.000054023 -0.000789871 19 6 -0.000225652 -0.000023923 -0.000357101 20 6 -0.000174408 -0.000127362 0.000233309 21 6 -0.000073379 0.001668247 -0.001711123 22 6 -0.000132311 -0.000023057 0.000210495 23 6 -0.000054947 0.000091246 -0.000042503 24 6 -0.000018072 0.000113770 -0.000457571 25 6 -0.000147302 -0.002037073 0.002682134 26 6 -0.000365648 0.000182620 -0.000562699 27 6 -0.000361506 -0.000442918 0.001018269 28 6 -0.000309048 0.000170917 -0.000687865 29 6 0.000447725 -0.000129753 0.000698160 30 6 -0.000035890 -0.000042881 0.000199897 31 6 0.001104577 0.000268393 -0.000354608 32 1 -0.000590516 -0.000153032 0.000366080 33 1 0.000263449 -0.000201694 -0.000043865 34 1 0.000059058 -0.000085937 0.000066235 35 1 0.000069289 0.000120227 0.000009929 36 1 -0.000013377 0.000012977 0.000025586 37 1 0.000156098 -0.000056650 -0.000022878 38 1 -0.000583896 -0.000868866 0.000327927 39 1 0.000159198 0.000028499 0.000040694 40 1 0.000054425 0.000034953 -0.000109741 41 1 0.000027298 -0.000004535 0.000174768 42 1 -0.000263622 0.000204862 -0.000112299 43 1 -0.000201681 0.000035351 -0.000126917 44 1 -0.000053414 -0.000107038 0.000270925 45 1 -0.000036915 -0.000050111 0.000058631 46 1 -0.000352746 -0.000084415 0.000050628 47 1 0.000104424 0.000085412 -0.000241727 48 1 0.000161314 -0.000025959 0.000139866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682134 RMS 0.000554918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317566 RMS 0.000493916 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= -1.48D-04 DEPred=-3.55D-04 R= 4.16D-01 Trust test= 4.16D-01 RLast= 2.30D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00252 0.00313 0.00379 0.00691 0.00717 Eigenvalues --- 0.01049 0.01163 0.01269 0.01397 0.01695 Eigenvalues --- 0.01696 0.01697 0.01711 0.01770 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 0.02282 0.02309 0.02371 0.02425 Eigenvalues --- 0.02508 0.02542 0.02574 0.03753 0.04721 Eigenvalues --- 0.04831 0.05178 0.05484 0.05597 0.05683 Eigenvalues --- 0.05844 0.06465 0.06874 0.09262 0.12638 Eigenvalues --- 0.13664 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16157 0.16874 Eigenvalues --- 0.17023 0.18196 0.18588 0.21720 0.22178 Eigenvalues --- 0.22480 0.23030 0.23327 0.23627 0.23851 Eigenvalues --- 0.24052 0.24447 0.24642 0.24831 0.24992 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26044 0.27295 0.27865 0.29126 0.29455 Eigenvalues --- 0.29628 0.31138 0.32350 0.33231 0.34400 Eigenvalues --- 0.34448 0.34454 0.34536 0.34719 0.34821 Eigenvalues --- 0.35316 0.35398 0.35408 0.35465 0.35479 Eigenvalues --- 0.35531 0.35610 0.35815 0.35822 0.35895 Eigenvalues --- 0.36008 0.39434 0.41042 0.41661 0.42395 Eigenvalues --- 0.42849 0.43017 0.44559 0.45477 0.45768 Eigenvalues --- 0.46715 0.46845 0.47367 0.47501 0.47698 Eigenvalues --- 0.47824 0.48122 0.48343 0.49539 0.52020 Eigenvalues --- 0.52587 0.53299 0.55564 0.56716 0.59639 Eigenvalues --- 0.61582 0.64779 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.46782967D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29985 0.30509 0.39506 Iteration 1 RMS(Cart)= 0.04893250 RMS(Int)= 0.00023956 Iteration 2 RMS(Cart)= 0.00069265 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30244 -0.00025 0.00257 -0.00340 -0.00084 3.30160 R2 3.23183 0.00007 0.00279 -0.00308 -0.00029 3.23155 R3 2.55137 0.00023 0.00290 -0.00317 -0.00027 2.55110 R4 2.53124 -0.00011 -0.00335 0.00381 0.00046 2.53170 R5 2.65536 -0.00090 -0.00405 0.00361 -0.00044 2.65492 R6 1.84552 -0.00076 -0.00068 0.00032 -0.00036 1.84516 R7 2.55223 -0.00196 -0.00179 0.00029 -0.00150 2.55073 R8 2.73659 -0.00099 -0.00234 0.00195 -0.00039 2.73621 R9 2.53295 0.00078 0.00266 -0.00229 0.00038 2.53333 R10 2.45443 -0.00042 -0.00314 0.00331 0.00017 2.45460 R11 2.60289 -0.00104 -0.00202 0.00119 -0.00082 2.60206 R12 2.49906 0.00041 0.00085 -0.00054 0.00031 2.49936 R13 2.50339 -0.00192 -0.00440 0.00343 -0.00097 2.50242 R14 2.55739 -0.00035 -0.00171 0.00141 -0.00030 2.55709 R15 2.19767 -0.00059 -0.00095 0.00086 -0.00009 2.19758 R16 2.95148 -0.00163 -0.00077 -0.00230 -0.00307 2.94841 R17 2.92319 -0.00124 -0.00139 -0.00036 -0.00175 2.92144 R18 2.89908 -0.00041 -0.00095 0.00065 -0.00030 2.89878 R19 2.89157 -0.00027 -0.00073 0.00041 -0.00032 2.89125 R20 2.84441 -0.00054 -0.00136 0.00061 -0.00075 2.84366 R21 2.06661 0.00067 0.00185 -0.00139 0.00046 2.06707 R22 2.06517 0.00020 0.00043 -0.00019 0.00025 2.06542 R23 2.05917 0.00006 0.00047 -0.00029 0.00018 2.05935 R24 2.63649 -0.00007 -0.00109 0.00131 0.00021 2.63671 R25 2.64013 -0.00073 -0.00102 0.00041 -0.00062 2.63951 R26 2.06184 0.00008 -0.00031 0.00052 0.00021 2.06205 R27 2.06523 -0.00000 0.00025 -0.00031 -0.00006 2.06517 R28 2.06525 0.00010 0.00023 -0.00011 0.00012 2.06537 R29 2.61635 0.00019 -0.00033 0.00061 0.00028 2.61663 R30 2.62862 0.00008 -0.00056 0.00074 0.00018 2.62880 R31 2.04858 0.00009 0.00032 -0.00029 0.00002 2.04860 R32 2.59385 0.00037 -0.00005 0.00048 0.00043 2.59428 R33 2.77734 -0.00023 -0.00015 -0.00019 -0.00034 2.77700 R34 2.62055 -0.00033 0.00023 -0.00065 -0.00043 2.62013 R35 2.04770 -0.00012 -0.00028 0.00014 -0.00014 2.04756 R36 2.61917 -0.00026 0.00001 -0.00035 -0.00033 2.61883 R37 2.04912 -0.00017 -0.00024 0.00002 -0.00022 2.04890 R38 2.04316 -0.00007 0.00024 -0.00041 -0.00017 2.04299 R39 2.04282 -0.00023 -0.00050 0.00025 -0.00026 2.04256 R40 2.65180 -0.00039 -0.00183 0.00166 -0.00016 2.65164 R41 2.65229 -0.00121 -0.00191 0.00076 -0.00114 2.65115 R42 2.04411 -0.00026 -0.00043 0.00008 -0.00035 2.04376 R43 2.61577 0.00034 0.00019 0.00017 0.00036 2.61613 R44 2.04980 0.00007 0.00078 -0.00080 -0.00002 2.04977 R45 2.61690 0.00054 0.00048 0.00005 0.00053 2.61742 R46 2.04813 0.00027 0.00072 -0.00043 0.00029 2.04842 R47 2.65167 -0.00082 -0.00162 0.00091 -0.00071 2.65095 R48 2.04986 -0.00005 0.00016 -0.00026 -0.00010 2.04976 R49 2.64898 -0.00044 -0.00119 0.00088 -0.00032 2.64866 R50 2.05031 -0.00014 0.00006 -0.00029 -0.00023 2.05008 R51 2.69776 0.00059 0.00184 -0.00137 0.00047 2.69824 A1 1.56493 -0.00051 -0.00222 0.00166 -0.00056 1.56436 A2 1.87282 -0.00122 0.00016 -0.00318 -0.00303 1.86979 A3 2.09835 -0.00172 -0.00214 0.00011 -0.00203 2.09632 A4 1.91082 0.00080 -0.00059 0.00174 0.00115 1.91196 A5 2.27312 0.00091 0.00260 -0.00187 0.00073 2.27385 A6 1.95561 -0.00010 0.00168 -0.00243 -0.00076 1.95486 A7 1.79720 -0.00205 -0.00297 -0.00074 -0.00372 1.79348 A8 1.79610 -0.00184 -0.00293 -0.00126 -0.00418 1.79192 A9 1.87554 0.00058 0.00059 -0.00169 -0.00111 1.87442 A10 1.90831 -0.00086 -0.00251 -0.00059 -0.00311 1.90520 A11 1.93052 -0.00018 0.00012 0.00039 0.00051 1.93104 A12 1.91822 -0.00024 0.00089 -0.00154 -0.00065 1.91757 A13 1.90821 -0.00022 -0.00254 0.00520 0.00266 1.91087 A14 1.92250 0.00091 0.00338 -0.00177 0.00161 1.92411 A15 1.94313 0.00038 -0.00300 0.00371 0.00073 1.94386 A16 1.97235 -0.00068 -0.00303 0.00011 -0.00290 1.96945 A17 1.85392 -0.00001 0.00067 0.00000 0.00066 1.85458 A18 1.92039 0.00009 -0.00092 0.00041 -0.00048 1.91991 A19 1.89809 0.00003 0.00489 -0.00330 0.00158 1.89967 A20 1.87207 0.00020 0.00197 -0.00134 0.00063 1.87270 A21 1.94623 -0.00193 -0.00156 -0.00136 -0.00292 1.94331 A22 1.89252 0.00036 0.00049 -0.00110 -0.00060 1.89192 A23 1.87595 0.00104 0.00318 -0.00056 0.00263 1.87858 A24 1.89813 0.00016 -0.00463 0.00372 -0.00090 1.89723 A25 1.94491 0.00063 0.00060 0.00115 0.00175 1.94666 A26 1.90508 -0.00025 0.00205 -0.00201 0.00004 1.90512 A27 2.14702 0.00028 0.00196 -0.00188 0.00009 2.14712 A28 2.10684 -0.00040 -0.00214 0.00195 -0.00018 2.10666 A29 2.02932 0.00012 0.00015 -0.00008 0.00008 2.02941 A30 1.92697 -0.00019 -0.00563 0.00585 0.00023 1.92719 A31 1.93095 -0.00000 0.00015 -0.00004 0.00011 1.93106 A32 1.91933 0.00007 0.00145 -0.00140 0.00006 1.91938 A33 1.89924 0.00008 0.00139 -0.00150 -0.00010 1.89914 A34 1.89630 0.00001 0.00110 -0.00154 -0.00043 1.89586 A35 1.89026 0.00003 0.00167 -0.00154 0.00013 1.89039 A36 1.98131 0.00055 0.00063 0.00037 0.00101 1.98232 A37 2.10966 -0.00029 0.00122 -0.00201 -0.00077 2.10889 A38 2.19171 -0.00026 -0.00166 0.00150 -0.00014 2.19156 A39 2.08231 0.00011 0.00000 0.00026 0.00027 2.08258 A40 2.04232 0.00004 0.00001 -0.00006 -0.00004 2.04228 A41 2.15855 -0.00015 -0.00001 -0.00021 -0.00022 2.15833 A42 2.13427 -0.00003 -0.00048 0.00049 0.00001 2.13428 A43 2.05707 -0.00013 -0.00410 0.00455 0.00045 2.05753 A44 2.09181 0.00016 0.00458 -0.00505 -0.00047 2.09135 A45 2.00114 -0.00002 -0.00088 0.00097 0.00009 2.00123 A46 2.07947 -0.00068 -0.00337 0.00244 -0.00093 2.07854 A47 2.20257 0.00070 0.00424 -0.00341 0.00083 2.20340 A48 2.04825 0.00006 0.00092 -0.00089 0.00003 2.04828 A49 2.11037 0.00001 0.00070 -0.00078 -0.00008 2.11029 A50 2.12456 -0.00006 -0.00162 0.00167 0.00005 2.12461 A51 2.06610 0.00012 0.00151 -0.00149 0.00002 2.06612 A52 2.12155 -0.00004 0.00108 -0.00132 -0.00023 2.12131 A53 2.09554 -0.00008 -0.00260 0.00281 0.00021 2.09575 A54 1.92397 0.00078 0.00241 -0.00055 0.00186 1.92582 A55 2.14374 -0.00005 -0.00021 0.00020 -0.00001 2.14374 A56 2.21543 -0.00072 -0.00218 0.00031 -0.00186 2.21357 A57 1.92175 0.00008 0.00080 -0.00058 0.00023 1.92198 A58 2.10747 -0.00011 0.00094 -0.00151 -0.00057 2.10690 A59 2.25395 0.00002 -0.00175 0.00210 0.00035 2.25429 A60 2.06916 -0.00002 0.00063 -0.00077 -0.00014 2.06902 A61 2.08416 0.00014 0.00148 -0.00141 0.00006 2.08422 A62 2.12987 -0.00012 -0.00210 0.00218 0.00008 2.12995 A63 2.12187 0.00080 0.00336 -0.00214 0.00122 2.12309 A64 2.08738 -0.00058 -0.00322 0.00250 -0.00071 2.08667 A65 2.07393 -0.00023 -0.00015 -0.00037 -0.00051 2.07342 A66 1.99665 0.00232 0.00408 0.00081 0.00489 2.00155 A67 2.12503 -0.00104 -0.00124 -0.00093 -0.00217 2.12286 A68 2.16149 -0.00128 -0.00284 0.00013 -0.00271 2.15878 A69 2.10876 0.00017 0.00029 0.00004 0.00033 2.10909 A70 2.10160 -0.00013 -0.00132 0.00122 -0.00010 2.10149 A71 2.07280 -0.00005 0.00103 -0.00125 -0.00023 2.07258 A72 2.11035 -0.00003 -0.00149 0.00162 0.00012 2.11048 A73 2.07512 -0.00024 -0.00334 0.00309 -0.00025 2.07487 A74 2.09771 0.00027 0.00483 -0.00471 0.00013 2.09784 A75 2.08971 0.00024 0.00159 -0.00129 0.00030 2.09001 A76 2.09789 0.00016 0.00232 -0.00205 0.00027 2.09815 A77 2.09558 -0.00040 -0.00390 0.00334 -0.00056 2.09502 A78 2.08812 0.00046 0.00316 -0.00260 0.00056 2.08868 A79 2.10019 -0.00006 0.00058 -0.00064 -0.00006 2.10013 A80 2.09488 -0.00040 -0.00374 0.00324 -0.00050 2.09438 A81 2.09548 -0.00062 -0.00339 0.00259 -0.00080 2.09468 A82 2.09351 0.00023 0.00085 -0.00044 0.00040 2.09391 A83 2.09419 0.00038 0.00255 -0.00215 0.00040 2.09459 A84 3.14040 0.00012 0.00077 0.00138 0.00214 3.14254 A85 3.14154 -0.00001 -0.00038 0.00034 -0.00004 3.14150 D1 0.00693 -0.00000 -0.00058 0.00050 -0.00008 0.00685 D2 3.11621 0.00011 0.00692 -0.00385 0.00305 3.11926 D3 -0.00383 -0.00003 -0.00011 -0.00101 -0.00113 -0.00496 D4 3.13197 -0.00003 -0.00013 -0.00077 -0.00089 3.13108 D5 -2.79878 -0.00012 0.00605 -0.00757 -0.00151 -2.80030 D6 -0.71745 -0.00056 0.00607 -0.01072 -0.00465 -0.72210 D7 1.40260 -0.00010 0.00871 -0.01306 -0.00435 1.39824 D8 3.09879 0.00011 -0.00067 0.00233 0.00166 3.10045 D9 -0.00183 0.00021 0.00199 0.00293 0.00493 0.00310 D10 -1.00484 0.00050 -0.00029 0.00942 0.00913 -0.99571 D11 1.08454 -0.00024 -0.00662 0.01248 0.00586 1.09040 D12 -3.14131 0.00022 -0.00218 0.00921 0.00702 -3.13428 D13 2.08615 0.00035 -0.00371 0.00879 0.00507 2.09122 D14 -2.10766 -0.00039 -0.01005 0.01185 0.00181 -2.10585 D15 -0.05032 0.00007 -0.00561 0.00858 0.00297 -0.04735 D16 -0.00398 -0.00018 -0.00161 -0.00285 -0.00447 -0.00845 D17 -3.13605 -0.00017 -0.00451 0.00155 -0.00296 -3.13901 D18 -3.09920 0.00002 0.00158 -0.00225 -0.00067 -3.09987 D19 0.05192 0.00002 -0.00131 0.00215 0.00084 0.05276 D20 -0.00795 0.00003 0.00109 0.00019 0.00128 -0.00666 D21 -3.11543 -0.00008 -0.00686 0.00486 -0.00201 -3.11744 D22 0.00499 -0.00006 -0.00121 -0.00102 -0.00223 0.00276 D23 -3.13340 -0.00001 0.00035 -0.00062 -0.00026 -3.13366 D24 0.00716 -0.00018 -0.00181 -0.00214 -0.00394 0.00321 D25 -3.14040 -0.00009 -0.00189 0.00027 -0.00162 3.14117 D26 0.00778 0.00005 0.00044 0.00142 0.00186 0.00964 D27 3.13936 0.00005 0.00349 -0.00321 0.00029 3.13965 D28 -0.00949 0.00008 0.00090 0.00050 0.00140 -0.00808 D29 3.13821 -0.00001 0.00097 -0.00195 -0.00098 3.13723 D30 -0.95170 -0.00000 0.02597 0.00345 0.02942 -0.92227 D31 1.21993 -0.00010 0.02017 0.00699 0.02715 1.24707 D32 -3.01526 -0.00023 0.02132 0.00541 0.02674 -2.98852 D33 -3.02667 0.00083 0.02814 0.00602 0.03417 -2.99251 D34 -0.85505 0.00073 0.02234 0.00955 0.03189 -0.82316 D35 1.19295 0.00060 0.02350 0.00798 0.03148 1.22443 D36 1.14434 -0.00000 0.02502 0.00587 0.03090 1.17523 D37 -2.96722 -0.00010 0.01922 0.00941 0.02862 -2.93861 D38 -0.91923 -0.00023 0.02037 0.00784 0.02821 -0.89102 D39 1.18718 -0.00075 -0.02326 -0.01186 -0.03513 1.15205 D40 -0.89888 -0.00012 -0.01996 -0.01207 -0.03203 -0.93091 D41 -2.99969 -0.00031 -0.01987 -0.01272 -0.03258 -3.03227 D42 -3.04127 -0.00070 -0.02352 -0.01517 -0.03869 -3.07997 D43 1.15585 -0.00007 -0.02022 -0.01538 -0.03559 1.12026 D44 -0.94495 -0.00026 -0.02012 -0.01603 -0.03615 -0.98110 D45 -0.93771 -0.00055 -0.02394 -0.01083 -0.03478 -0.97249 D46 -3.02377 0.00008 -0.02064 -0.01104 -0.03168 -3.05544 D47 1.15861 -0.00011 -0.02054 -0.01169 -0.03223 1.12638 D48 -3.08059 0.00010 -0.01668 0.01865 0.00197 -3.07862 D49 0.05942 0.00026 -0.00874 0.01202 0.00328 0.06271 D50 1.14062 -0.00036 -0.01591 0.01730 0.00139 1.14201 D51 -2.00254 -0.00021 -0.00798 0.01067 0.00270 -1.99985 D52 -0.96895 -0.00049 -0.01752 0.01700 -0.00053 -0.96948 D53 2.17107 -0.00033 -0.00958 0.01037 0.00078 2.17185 D54 1.13114 -0.00027 -0.00362 -0.00227 -0.00589 1.12525 D55 -0.97237 -0.00025 -0.00179 -0.00419 -0.00598 -0.97835 D56 -3.05972 -0.00033 -0.00488 -0.00136 -0.00625 -3.06597 D57 -1.06948 0.00026 0.00315 -0.00545 -0.00230 -1.07177 D58 3.11020 0.00029 0.00499 -0.00738 -0.00239 3.10782 D59 1.02285 0.00020 0.00189 -0.00454 -0.00265 1.02020 D60 -3.11525 -0.00004 -0.00157 -0.00213 -0.00370 -3.11896 D61 1.06443 -0.00002 0.00026 -0.00406 -0.00380 1.06063 D62 -1.02293 -0.00010 -0.00284 -0.00123 -0.00406 -1.02699 D63 1.93537 -0.00023 -0.00044 -0.00486 -0.00530 1.93008 D64 -1.24266 -0.00010 0.00804 -0.00979 -0.00175 -1.24441 D65 -2.16383 -0.00016 -0.00729 0.00044 -0.00686 -2.17068 D66 0.94133 -0.00003 0.00119 -0.00450 -0.00331 0.93802 D67 -0.10193 0.00003 -0.00079 -0.00407 -0.00487 -0.10679 D68 3.00323 0.00017 0.00769 -0.00901 -0.00132 3.00191 D69 0.00019 -0.00013 0.00065 -0.00046 0.00018 0.00036 D70 3.13870 0.00008 0.00464 -0.00393 0.00070 3.13941 D71 -3.13990 -0.00028 -0.00697 0.00589 -0.00108 -3.14098 D72 -0.00138 -0.00007 -0.00298 0.00242 -0.00055 -0.00193 D73 -3.14000 -0.00005 -0.00431 0.00405 -0.00027 -3.14027 D74 0.00970 -0.00008 -0.00506 0.00559 0.00052 0.01022 D75 0.00012 0.00010 0.00310 -0.00215 0.00095 0.00108 D76 -3.13337 0.00006 0.00235 -0.00060 0.00175 -3.13162 D77 3.14005 0.00020 0.00469 -0.00436 0.00033 3.14038 D78 -0.00032 0.00016 0.00367 -0.00348 0.00019 -0.00013 D79 0.00147 -0.00000 0.00077 -0.00096 -0.00019 0.00128 D80 -3.13890 -0.00004 -0.00025 -0.00009 -0.00033 -3.13923 D81 0.00095 -0.00005 -0.00107 0.00047 -0.00061 0.00034 D82 -3.13962 -0.00004 -0.00164 0.00165 0.00001 -3.13961 D83 3.13428 -0.00002 -0.00034 -0.00106 -0.00141 3.13288 D84 -0.00628 -0.00000 -0.00092 0.00012 -0.00079 -0.00708 D85 0.00031 0.00006 0.00076 0.00135 0.00212 0.00243 D86 -3.13486 0.00006 0.00076 0.00110 0.00186 -3.13300 D87 3.13844 -0.00001 -0.00096 0.00093 -0.00002 3.13842 D88 0.00326 -0.00001 -0.00096 0.00068 -0.00028 0.00299 D89 -3.02803 -0.00007 0.00223 -0.00545 -0.00322 -3.03125 D90 0.11385 -0.00007 0.00280 -0.00620 -0.00340 0.11045 D91 0.11717 -0.00000 0.00401 -0.00501 -0.00100 0.11617 D92 -3.02413 -0.00000 0.00458 -0.00576 -0.00118 -3.02532 D93 -3.14098 -0.00003 -0.00048 -0.00007 -0.00054 -3.14152 D94 -0.00029 0.00006 0.00147 -0.00090 0.00058 0.00029 D95 -0.00062 0.00001 0.00055 -0.00095 -0.00040 -0.00102 D96 3.14007 0.00010 0.00250 -0.00178 0.00072 3.14079 D97 3.13982 0.00005 0.00064 0.00029 0.00093 3.14075 D98 -0.00086 -0.00003 -0.00133 0.00113 -0.00020 -0.00106 D99 -0.00279 0.00004 0.00120 -0.00087 0.00033 -0.00246 D100 3.13972 -0.00004 -0.00076 -0.00004 -0.00080 3.13891 D101 -3.13621 0.00000 0.00098 -0.00115 -0.00017 -3.13638 D102 0.01291 0.00001 0.00229 -0.00240 -0.00011 0.01280 D103 0.00509 0.00000 0.00042 -0.00041 0.00001 0.00510 D104 -3.12897 0.00001 0.00172 -0.00165 0.00007 -3.12890 D105 3.13767 -0.00001 -0.00131 0.00137 0.00006 3.13773 D106 -0.00191 -0.00001 -0.00137 0.00143 0.00006 -0.00185 D107 -0.00364 -0.00001 -0.00075 0.00064 -0.00012 -0.00375 D108 3.13996 -0.00001 -0.00082 0.00070 -0.00012 3.13985 D109 -0.00310 0.00001 0.00023 -0.00014 0.00009 -0.00301 D110 -3.14076 0.00001 0.00052 -0.00038 0.00014 -3.14062 D111 3.13109 -0.00001 -0.00107 0.00110 0.00003 3.13112 D112 -0.00657 -0.00000 -0.00078 0.00086 0.00008 -0.00649 D113 0.00021 0.00001 0.00044 -0.00032 0.00013 0.00033 D114 -3.13956 -0.00000 0.00009 -0.00019 -0.00010 -3.13966 D115 3.13976 0.00001 0.00050 -0.00037 0.00013 3.13989 D116 -0.00000 -0.00000 0.00015 -0.00024 -0.00010 -0.00010 D117 -0.00042 -0.00001 -0.00055 0.00047 -0.00008 -0.00050 D118 -3.14077 0.00001 -0.00017 0.00040 0.00023 -3.14054 D119 3.13724 -0.00001 -0.00082 0.00069 -0.00013 3.13712 D120 -0.00311 0.00000 -0.00044 0.00062 0.00018 -0.00292 D121 0.00186 0.00000 0.00021 -0.00024 -0.00003 0.00183 D122 -3.14098 -0.00001 -0.00017 -0.00017 -0.00034 -3.14132 D123 -3.14155 0.00001 0.00057 -0.00037 0.00020 -3.14136 D124 -0.00120 -0.00000 0.00018 -0.00030 -0.00012 -0.00132 Item Value Threshold Converged? Maximum Force 0.002318 0.000002 NO RMS Force 0.000494 0.000001 NO Maximum Displacement 0.260842 0.000006 NO RMS Displacement 0.048995 0.000004 NO Predicted change in Energy=-1.243437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754155 -1.707994 2.565516 2 9 0 -3.573372 -1.090497 1.749347 3 9 0 -7.010950 -1.097475 -1.419262 4 8 0 -0.872113 0.276375 -1.258320 5 7 0 -2.117656 2.033912 0.717942 6 7 0 1.547227 -1.019966 0.230385 7 7 0 -1.790577 2.733650 -0.388999 8 7 0 -3.488542 3.738377 0.698351 9 7 0 8.646656 0.962566 -1.659834 10 6 0 -1.558592 -0.218370 -0.136813 11 6 0 -0.886608 -1.568429 0.263311 12 6 0 -1.432323 0.795542 1.023369 13 6 0 -3.035881 -0.461386 -0.470907 14 6 0 -0.804123 -2.524894 -0.928001 15 6 0 0.477654 -1.384334 0.871036 16 6 0 -3.970213 -0.882688 0.475851 17 6 0 -3.515322 -0.265231 -1.768068 18 6 0 2.649615 -0.968846 1.053867 19 6 0 -5.306824 -1.103629 0.189612 20 6 0 -4.848199 -0.474156 -2.107106 21 6 0 -3.132485 2.641374 1.349027 22 6 0 2.404539 -1.309629 2.360955 23 6 0 -5.722478 -0.890921 -1.115916 24 6 0 3.944580 -0.563322 0.489844 25 6 0 -2.642426 3.744915 -0.357616 26 6 0 5.125935 -0.617612 1.245082 27 6 0 4.010280 -0.109221 -0.835933 28 6 0 6.336142 -0.225644 0.698896 29 6 0 5.215055 0.284294 -1.394604 30 6 0 6.386678 0.228804 -0.627315 31 6 0 7.632511 0.633028 -1.195860 32 1 0 -1.526900 -2.013774 1.030247 33 1 0 -0.373790 1.017020 1.181624 34 1 0 -1.857228 0.402070 1.946521 35 1 0 -0.151601 -2.115201 -1.700698 36 1 0 -1.795317 -2.692949 -1.356474 37 1 0 -0.401386 -3.488526 -0.605896 38 1 0 -1.066530 1.231484 -1.316280 39 1 0 -2.809492 0.053081 -2.526816 40 1 0 -5.994858 -1.428814 0.960897 41 1 0 -5.207074 -0.319910 -3.118527 42 1 0 -3.564039 2.262293 2.264913 43 1 0 3.088206 -1.342428 3.197505 44 1 0 -2.644395 4.508826 -1.123188 45 1 0 5.107095 -0.975590 2.268828 46 1 0 3.098742 -0.068286 -1.421108 47 1 0 7.243324 -0.272648 1.291647 48 1 0 5.254496 0.635574 -2.420255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446901 0.000000 3 F 8.749174 4.675155 0.000000 4 O 4.604800 4.267459 6.292749 0.000000 5 N 5.065835 3.597893 6.190117 2.923342 0.000000 6 N 2.560309 5.341606 8.716061 3.122490 4.795336 7 N 5.910416 4.730220 6.556772 2.763603 1.349789 8 N 7.151904 4.942652 6.346424 4.760223 2.187444 9 N 9.342219 12.851719 15.794375 9.551913 11.075740 10 C 3.856210 2.894399 5.669719 1.404922 2.473041 11 C 2.830500 3.107318 6.368706 2.391416 3.833932 12 C 3.664232 2.944194 6.377385 2.406133 1.447939 13 C 5.013807 2.369431 4.135838 2.417893 2.912561 14 C 3.911549 4.110284 6.387767 2.821496 5.021674 15 C 1.747132 4.155549 7.836258 3.018937 4.294587 16 C 5.231393 1.349985 3.589383 3.734836 3.463687 17 C 6.252195 3.613398 3.610223 2.745858 3.663301 18 C 2.534599 6.262912 9.972935 4.393102 5.644137 19 C 6.538015 2.331910 2.343620 4.864934 4.504897 20 C 7.398792 4.108198 2.353539 4.134368 4.661241 21 C 5.958424 3.779087 6.056806 4.183391 1.340580 22 C 1.710061 6.013111 10.148225 5.133323 5.859096 23 C 7.494486 3.587230 1.339718 4.990882 4.991235 24 C 3.974607 7.640934 11.133447 5.192466 6.599118 25 C 7.058022 5.356040 6.607559 3.997005 2.087999 26 C 4.695204 8.726732 12.435151 6.560702 7.731628 27 C 4.972754 8.072073 11.080814 4.915776 6.675264 28 C 6.069614 10.002494 13.542213 7.486097 8.750581 29 C 6.288990 9.434560 12.303865 6.088698 7.828963 30 C 6.758008 10.324325 13.486387 7.286321 8.797263 31 C 8.181694 11.713949 14.747051 8.512328 10.034485 32 H 2.766543 2.357456 6.075731 3.303190 4.102474 33 H 3.257778 3.873146 7.435562 2.598116 2.071265 34 H 3.413919 2.282934 6.335454 3.355183 2.059160 35 H 4.380273 4.966020 6.940147 2.536626 5.189444 36 H 4.780371 3.921155 5.454567 3.111081 5.172071 37 H 3.816206 4.621603 7.075665 3.849899 5.932576 38 H 5.198438 4.590634 6.385200 0.976418 2.426276 39 H 6.460093 4.491865 4.494742 2.326452 3.864037 40 H 6.942760 2.568989 2.609097 5.837390 5.204056 41 H 8.352925 5.192204 2.597321 4.754767 5.459256 42 H 5.873699 3.392211 6.061549 4.858344 2.130094 43 H 2.445577 6.821823 11.107092 6.177299 6.681984 44 H 7.987836 6.361358 7.112319 4.590522 3.129283 45 H 4.424085 8.696757 12.667434 7.054014 7.978683 46 H 4.907026 7.457467 10.161944 3.989108 6.017108 47 H 6.767000 10.857223 14.533193 8.524323 9.658018 48 H 7.113600 9.914443 12.427656 6.246155 8.133404 6 7 8 9 10 6 N 0.000000 7 N 5.061048 0.000000 8 N 6.944047 2.252752 0.000000 9 N 7.609551 10.662439 12.670012 0.000000 10 C 3.228544 2.971841 4.480854 10.385629 0.000000 11 C 2.495084 4.444160 5.926340 10.049256 1.560231 12 C 3.578074 2.424745 3.604712 10.431362 1.545957 13 C 4.669978 3.430124 4.382930 11.828900 1.533968 14 C 3.022501 5.377351 7.005690 10.100257 2.552500 15 C 1.298916 4.867274 6.480949 8.868249 2.553728 16 C 5.524603 4.310067 4.651425 12.928708 2.575381 17 C 5.494801 3.724227 4.702427 12.224276 2.547937 18 C 1.376952 5.958662 7.743469 6.859958 4.437335 19 C 6.854683 5.236745 5.197113 14.226357 3.865163 20 C 6.831050 4.752996 5.240676 13.578488 3.843046 21 C 6.046194 2.197718 1.324224 12.272726 3.586502 22 C 2.314783 6.442775 7.935680 7.764899 4.809999 23 C 7.394443 5.396830 5.450911 14.498389 4.330002 24 C 2.454210 6.673411 8.590658 5.390637 5.549468 25 C 6.372050 1.322607 1.353153 11.699599 4.114740 26 C 3.741478 7.857437 9.668649 4.830216 6.837538 27 C 2.834276 6.475462 8.566818 4.829444 5.613646 28 C 4.876901 8.716909 10.594238 3.509121 7.938847 29 C 4.218370 7.489290 9.594986 3.508032 6.907749 30 C 5.071032 8.555615 10.563828 2.590754 7.972946 31 C 6.465079 9.688046 11.700815 1.162909 9.291009 32 H 3.328316 4.962038 6.086496 10.936013 2.141613 33 H 2.957105 2.724144 4.164255 9.457553 2.160606 34 H 4.069105 3.300812 3.917915 11.119871 2.194176 35 H 2.795467 5.283764 7.152272 9.321140 2.832548 36 H 4.060738 5.512170 6.960695 11.067504 2.768963 37 H 3.254266 6.379058 7.966161 10.138544 3.500441 38 H 3.780598 1.908035 4.026089 9.722980 1.932705 39 H 5.266363 3.576856 4.944109 11.524849 2.711190 40 H 7.588402 6.068304 5.748949 15.065221 4.727642 41 H 7.571384 5.333574 5.830232 13.989223 4.712998 42 H 6.406057 3.226545 2.153750 12.891626 3.992968 43 H 3.358929 7.299312 8.678362 7.733247 5.828715 44 H 7.068903 2.102210 2.150391 11.847016 4.949575 45 H 4.102424 8.270453 9.928387 5.631992 7.126842 46 H 2.457707 5.729009 7.897791 5.647920 4.833498 47 H 5.842114 9.668184 11.472283 3.493757 8.917240 48 H 4.848768 7.626335 9.787432 3.491692 7.236125 11 12 13 14 15 11 C 0.000000 12 C 2.542411 0.000000 13 C 2.526657 2.526683 0.000000 14 C 1.529985 3.902279 3.073718 0.000000 15 C 1.504802 2.902254 3.872670 2.486033 0.000000 16 C 3.166075 3.091458 1.395285 3.832984 4.493477 17 C 3.568608 3.640913 1.396771 3.628001 4.915396 18 C 3.672785 4.447046 5.908242 4.275207 2.218890 19 C 4.445198 4.394743 2.450703 4.852151 5.831237 20 C 4.744525 4.804187 2.441681 4.685122 6.169478 21 C 4.893382 2.530553 3.598418 6.107082 5.428435 22 C 3.911360 4.576286 6.191698 4.752853 2.436868 23 C 5.074143 5.081941 2.796129 5.186077 6.529400 24 C 4.939831 5.571557 7.047005 5.329937 3.583147 25 C 5.630282 3.474229 4.226182 6.558598 6.128106 26 C 6.165923 6.712445 8.341719 6.597394 4.725917 27 C 5.226580 5.822159 7.064393 5.387247 4.125422 28 C 7.359410 7.842012 9.447689 7.675723 5.974452 29 C 6.588744 7.091939 8.335898 6.658810 5.510028 30 C 7.544796 8.011413 9.449098 7.705899 6.305857 31 C 8.919136 9.333950 10.748856 9.012270 7.715814 32 H 1.093845 2.810916 2.634463 2.149043 2.107078 33 H 2.791205 1.092973 3.464574 4.144980 2.566695 34 H 2.767339 1.089759 2.824666 4.235448 3.130428 35 H 2.167147 4.187269 3.544935 1.091189 2.746624 36 H 2.171175 4.238513 2.702425 1.092839 3.441027 37 H 2.162807 4.697934 4.015266 1.092948 2.716922 38 H 3.219782 2.407864 2.731082 3.785498 3.743175 39 H 3.756539 3.879646 2.131359 3.636436 4.941344 40 H 5.157552 5.076257 3.426591 5.631435 6.473289 41 H 5.626904 5.713867 3.426950 5.389465 7.026075 42 H 5.084238 2.870018 3.896420 6.381927 5.619258 43 H 4.945677 5.452795 7.192908 5.793812 3.497028 44 H 6.476513 4.457051 5.028096 7.273096 6.960852 45 H 6.348073 6.888547 8.606893 6.896561 4.853104 46 H 4.579379 5.220366 6.220210 4.637934 3.722366 47 H 8.296525 8.745277 10.430929 8.646436 6.869284 48 H 7.054950 7.523144 8.586830 6.994444 6.142544 16 17 18 19 20 16 C 0.000000 17 C 2.371361 0.000000 18 C 6.645573 6.816512 0.000000 19 C 1.384658 2.782967 8.004376 0.000000 20 C 2.758519 1.391099 8.151913 2.425178 0.000000 21 C 3.726021 4.279159 6.823012 4.482973 4.959340 22 C 6.661332 7.292760 1.372835 8.013881 8.559427 23 C 2.367324 2.385021 8.649045 1.386512 1.385826 24 C 7.921246 7.799818 1.469525 9.272031 9.168700 25 C 4.885939 4.339654 7.226170 5.559394 5.072150 26 C 9.132463 9.158306 2.508404 10.497271 10.523360 27 C 8.124487 7.584715 2.482278 9.425976 8.956657 28 C 10.329685 10.155728 3.777411 11.687125 11.533642 29 C 9.446141 8.755623 3.761230 10.730611 10.116916 30 C 10.474615 9.979729 4.269236 11.797489 11.353695 31 C 11.820119 11.198593 5.697063 13.128668 12.562817 32 H 2.748907 3.852505 4.305312 3.977796 4.821249 33 H 4.128106 4.496007 3.619526 5.460409 5.749755 34 H 2.877182 4.122225 4.794567 4.153743 5.113274 35 H 4.564893 3.839472 4.092501 5.583268 4.991616 36 H 3.371146 3.003605 5.342256 4.152951 3.847932 37 H 4.549406 4.629997 4.290945 5.512159 5.578011 38 H 4.014079 2.905314 4.926336 5.069572 4.223226 39 H 3.352454 1.084074 6.608137 3.866992 2.147199 40 H 2.152374 3.866430 8.657201 1.083521 3.411575 41 H 3.842668 2.165353 8.919504 3.401168 1.084230 42 H 3.640965 4.759799 7.107488 4.321297 5.315239 43 H 7.578921 8.332098 2.219710 8.920818 9.585371 44 H 5.777815 4.895509 7.922815 6.349144 5.536692 45 H 9.253157 9.547105 2.741420 10.620229 10.886144 46 H 7.364226 6.626086 2.671746 8.620899 7.986814 47 H 11.259711 11.185275 4.652246 12.625817 12.561730 48 H 9.787125 8.840052 4.629157 11.017156 10.168285 21 22 23 24 25 21 C 0.000000 22 C 6.876994 0.000000 23 C 5.026043 8.849426 0.000000 24 C 7.816209 2.535697 9.804988 0.000000 25 C 2.090596 7.642702 5.617180 7.916297 0.000000 26 C 8.878812 3.021598 11.105723 1.403186 9.052498 27 C 7.959831 3.773523 9.768113 1.402929 7.703353 28 C 9.914502 4.403972 12.212553 2.424314 9.874019 29 C 9.097514 4.954172 11.004018 2.425635 8.648194 30 C 10.017030 5.210947 12.170627 2.799884 9.693322 31 C 11.242555 6.614873 13.441895 4.227728 10.768512 32 H 4.934565 4.209847 4.844553 5.686206 6.027692 33 H 3.205768 3.810935 6.125960 4.650200 3.867478 34 H 2.645329 4.611325 5.098088 6.059279 4.135239 35 H 6.388388 4.866192 5.733716 4.897499 6.507614 36 H 6.128846 5.776819 4.327559 6.394578 6.569735 37 H 6.989728 4.628500 5.943206 5.352092 7.576713 38 H 3.655108 5.659296 5.120801 5.620911 3.117663 39 H 4.671803 7.275534 3.371538 7.422781 4.285205 40 H 4.991018 8.516116 2.162562 9.988163 6.304344 41 H 5.747361 9.430849 2.145261 9.840343 5.542820 42 H 1.081105 6.956419 5.102119 8.216711 3.150428 43 H 7.614759 1.080876 9.820266 2.944794 8.447491 44 H 3.136472 8.454904 6.215458 8.470133 1.081510 45 H 9.045394 2.724680 11.346511 2.164761 9.446505 46 H 7.337854 4.040650 8.864750 2.147613 6.973703 47 H 10.777395 5.062864 13.201918 3.407212 10.797636 48 H 9.411279 5.896274 11.159097 3.409093 8.734064 26 27 28 29 30 26 C 0.000000 27 C 2.415320 0.000000 28 C 1.384398 2.789066 0.000000 29 C 2.790936 1.385081 2.428913 0.000000 30 C 2.410760 2.409367 1.402824 1.401611 0.000000 31 C 3.715538 3.714975 2.451120 2.450553 1.427845 32 H 6.801149 6.145755 8.070602 7.524292 8.390553 33 H 5.737859 4.955707 6.841084 6.197502 7.042548 34 H 7.091990 6.513917 8.311552 7.822670 8.638092 35 H 6.226779 4.700322 7.170724 5.886617 7.028200 36 H 7.679769 6.375859 8.742584 7.616479 8.718564 37 H 6.497657 5.561962 7.598892 6.811801 7.739303 38 H 6.951716 5.272781 7.809207 6.353079 7.551844 39 H 8.811813 7.028137 9.701831 8.107324 9.391939 40 H 11.153961 10.250498 12.392329 11.582110 12.592559 41 H 11.220552 9.498118 12.158431 10.581008 11.871070 42 H 9.211382 8.521129 10.327431 9.714784 10.560153 43 H 2.913701 4.317365 4.247274 5.315748 5.289417 44 H 9.605576 8.105157 10.314322 8.926998 10.006236 45 H 1.084693 3.404870 2.130179 3.875526 3.387557 46 H 3.394090 1.083978 3.872975 2.145645 3.395422 47 H 2.145811 3.873742 1.084686 3.411746 2.160489 48 H 3.875784 2.147760 3.411856 1.084857 2.159150 31 32 33 34 35 31 C 0.000000 32 H 9.790604 0.000000 33 H 8.360667 3.246273 0.000000 34 H 9.999152 2.604799 1.778712 0.000000 35 H 8.270431 3.059378 4.262389 4.748476 0.000000 36 H 9.998594 2.495949 4.714504 4.526892 1.775975 37 H 9.048689 2.473589 4.847261 4.875556 1.773980 38 H 8.720434 4.031108 2.601040 3.458179 3.490727 39 H 10.542448 4.309249 4.540303 4.586866 3.528215 40 H 13.950197 4.506622 6.134104 4.630721 6.457467 41 H 13.017668 5.798722 6.606006 6.115344 5.548974 42 H 11.831914 4.894802 3.591922 2.544604 6.821529 43 H 6.622295 5.142657 4.649321 5.391248 5.923337 44 H 10.983710 6.959195 4.760306 5.187311 7.101076 45 H 4.579240 6.828015 5.932336 7.106590 6.686534 46 H 4.593217 5.584857 4.473320 6.010308 3.851332 47 H 2.675706 8.945204 7.726305 9.148997 8.187432 48 H 2.674716 8.056820 6.693030 8.348645 6.108225 36 37 38 39 40 36 H 0.000000 37 H 1.771822 0.000000 38 H 3.991732 4.819291 0.000000 39 H 3.152608 4.693814 2.427333 0.000000 40 H 4.960281 6.163131 6.045754 4.950426 0.000000 41 H 4.514004 6.280770 4.774832 2.497528 4.300230 42 H 6.387272 7.163508 4.486096 5.330162 4.607994 43 H 6.812594 5.590068 6.652903 8.336555 9.354782 44 H 7.255407 8.322039 3.642515 4.674515 7.129137 45 H 7.983447 6.702406 7.472471 9.312825 11.187916 46 H 5.553814 4.961200 4.364617 6.012033 9.498345 47 H 9.724580 8.507887 8.838404 10.758525 13.292689 48 H 7.868327 7.231121 6.444319 8.085701 11.926520 41 42 43 44 45 41 H 0.000000 42 H 6.192637 0.000000 43 H 10.476138 7.623392 0.000000 44 H 5.819399 4.167959 9.261116 0.000000 45 H 11.654853 9.255943 2.252315 10.083164 0.000000 46 H 8.481222 7.963103 4.791152 7.349989 4.297943 47 H 13.208493 11.143261 4.694862 11.245484 2.452037 48 H 10.528295 10.117489 6.337550 8.892522 4.960351 46 47 48 46 H 0.000000 47 H 4.957657 0.000000 48 H 2.478102 4.307960 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762398 0.0625242 0.0595755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5791217042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.001462 -0.001369 0.004799 Rot= 1.000000 -0.000064 -0.000188 -0.000032 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3350 3029. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3317 2889. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75122422 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 -0.000363616 -0.000038068 -0.000012774 2 9 0.000161561 -0.000503640 0.000143952 3 9 0.000261265 0.000024991 0.000109626 4 8 -0.000039738 -0.000894507 0.000318344 5 7 -0.000064873 -0.000546680 -0.000187079 6 7 0.000031243 -0.000085257 0.000380046 7 7 -0.000089749 0.000240590 0.000356311 8 7 0.000182753 -0.000188530 -0.000071754 9 7 -0.000425690 -0.000138409 0.000233448 10 6 0.000131517 0.000128868 -0.000217769 11 6 -0.000014662 0.000254459 -0.000417391 12 6 0.000312160 0.000262356 -0.000097448 13 6 0.000051891 0.000242419 -0.000215161 14 6 -0.000029988 0.000140874 0.000016938 15 6 0.000488086 -0.000171615 -0.000068270 16 6 -0.000015981 0.000143076 -0.000164859 17 6 0.000186790 -0.000239571 0.000168477 18 6 -0.000189905 0.000189264 -0.000305761 19 6 -0.000004950 0.000024497 -0.000135673 20 6 -0.000040084 -0.000096853 0.000181496 21 6 0.000308328 0.000855149 -0.000511035 22 6 0.000099030 -0.000061784 0.000062591 23 6 -0.000334014 -0.000011284 -0.000191152 24 6 0.000140954 0.000043100 -0.000196223 25 6 -0.000626496 -0.000108826 0.000475543 26 6 -0.000188725 0.000160341 -0.000421990 27 6 -0.000187541 -0.000206238 0.000410583 28 6 -0.000367328 0.000054127 -0.000361150 29 6 0.000226393 -0.000134319 0.000569988 30 6 0.000023682 -0.000021103 0.000098725 31 6 0.000770783 0.000250336 -0.000398230 32 1 -0.000297422 -0.000189997 0.000331186 33 1 0.000010884 0.000027336 -0.000113670 34 1 0.000054045 0.000003306 -0.000062789 35 1 -0.000045106 0.000114068 0.000188502 36 1 -0.000160667 0.000058344 -0.000024560 37 1 0.000025140 -0.000051332 0.000027013 38 1 0.000082670 0.000349709 -0.000074282 39 1 0.000195873 0.000082331 0.000089592 40 1 0.000016255 0.000025316 -0.000067523 41 1 -0.000017751 -0.000000536 0.000102138 42 1 -0.000114418 0.000055320 0.000028946 43 1 -0.000052523 0.000007477 -0.000110958 44 1 -0.000042061 0.000014941 0.000073635 45 1 -0.000044560 -0.000061737 0.000097185 46 1 -0.000214879 -0.000066506 0.000066198 47 1 0.000095768 0.000061177 -0.000149137 48 1 0.000115654 0.000003022 0.000046172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894507 RMS 0.000240763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782151 RMS 0.000208644 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= -9.25D-05 DEPred=-1.24D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.5227D-01 4.1994D-01 Trust test= 7.44D-01 RLast= 1.40D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00373 0.00602 0.00689 0.00734 Eigenvalues --- 0.00979 0.01160 0.01271 0.01460 0.01692 Eigenvalues --- 0.01697 0.01697 0.01718 0.01794 0.01824 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02158 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02302 0.02368 0.02498 Eigenvalues --- 0.02531 0.02572 0.02703 0.03778 0.04713 Eigenvalues --- 0.04838 0.05122 0.05516 0.05608 0.05686 Eigenvalues --- 0.05848 0.06482 0.07376 0.09237 0.12765 Eigenvalues --- 0.14268 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16052 0.16141 0.16986 Eigenvalues --- 0.17163 0.18457 0.19087 0.21647 0.22118 Eigenvalues --- 0.22480 0.23014 0.23296 0.23626 0.23897 Eigenvalues --- 0.24101 0.24287 0.24696 0.24836 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25246 Eigenvalues --- 0.25877 0.26828 0.27611 0.29258 0.29493 Eigenvalues --- 0.29579 0.31300 0.32165 0.33291 0.34391 Eigenvalues --- 0.34442 0.34458 0.34495 0.34724 0.34867 Eigenvalues --- 0.35323 0.35392 0.35408 0.35454 0.35484 Eigenvalues --- 0.35517 0.35606 0.35799 0.35824 0.35871 Eigenvalues --- 0.35954 0.39842 0.41123 0.41675 0.42392 Eigenvalues --- 0.42925 0.42969 0.44693 0.45491 0.45854 Eigenvalues --- 0.46647 0.46737 0.47346 0.47606 0.47662 Eigenvalues --- 0.47979 0.48132 0.48310 0.49337 0.51898 Eigenvalues --- 0.52914 0.53320 0.55439 0.56924 0.59195 Eigenvalues --- 0.61493 0.64668 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.04874252D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.15702 0.20889 0.22563 0.40846 Iteration 1 RMS(Cart)= 0.02324589 RMS(Int)= 0.00016976 Iteration 2 RMS(Cart)= 0.00033205 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30160 -0.00012 0.00318 -0.00429 -0.00110 3.30050 R2 3.23155 0.00024 0.00294 -0.00327 -0.00033 3.23122 R3 2.55110 0.00026 0.00303 -0.00350 -0.00046 2.55064 R4 2.53170 -0.00028 -0.00363 0.00428 0.00065 2.53235 R5 2.65492 -0.00036 -0.00359 0.00368 0.00010 2.65501 R6 1.84516 0.00033 -0.00032 0.00052 0.00020 1.84537 R7 2.55073 -0.00017 -0.00051 -0.00016 -0.00067 2.55006 R8 2.73621 0.00046 -0.00186 0.00260 0.00074 2.73695 R9 2.53333 0.00025 0.00229 -0.00233 -0.00003 2.53330 R10 2.45460 -0.00041 -0.00318 0.00356 0.00038 2.45497 R11 2.60206 -0.00048 -0.00129 0.00073 -0.00056 2.60150 R12 2.49936 0.00026 0.00059 -0.00036 0.00023 2.49959 R13 2.50242 -0.00051 -0.00349 0.00331 -0.00018 2.50224 R14 2.55709 -0.00069 -0.00145 0.00099 -0.00046 2.55663 R15 2.19758 -0.00050 -0.00085 0.00079 -0.00005 2.19753 R16 2.94841 -0.00031 0.00175 -0.00392 -0.00217 2.94624 R17 2.92144 0.00029 0.00013 -0.00046 -0.00032 2.92112 R18 2.89878 -0.00040 -0.00063 0.00008 -0.00054 2.89824 R19 2.89125 -0.00034 -0.00044 -0.00010 -0.00054 2.89071 R20 2.84366 -0.00008 -0.00073 0.00041 -0.00032 2.84334 R21 2.06707 0.00048 0.00138 -0.00087 0.00051 2.06758 R22 2.06542 -0.00000 0.00022 -0.00015 0.00007 2.06549 R23 2.05935 -0.00008 0.00034 -0.00039 -0.00005 2.05930 R24 2.63671 -0.00004 -0.00122 0.00151 0.00029 2.63700 R25 2.63951 -0.00045 -0.00048 -0.00011 -0.00059 2.63892 R26 2.06205 -0.00012 -0.00046 0.00050 0.00004 2.06209 R27 2.06517 0.00015 0.00029 -0.00020 0.00009 2.06526 R28 2.06537 0.00006 0.00013 -0.00002 0.00011 2.06548 R29 2.61663 0.00006 -0.00055 0.00083 0.00028 2.61691 R30 2.62880 0.00006 -0.00069 0.00094 0.00025 2.62905 R31 2.04860 0.00009 0.00028 -0.00022 0.00006 2.04866 R32 2.59428 0.00009 -0.00040 0.00075 0.00036 2.59464 R33 2.77700 -0.00007 0.00013 -0.00039 -0.00027 2.77674 R34 2.62013 -0.00010 0.00056 -0.00093 -0.00037 2.61976 R35 2.04756 -0.00007 -0.00016 0.00005 -0.00011 2.04745 R36 2.61883 -0.00014 0.00028 -0.00061 -0.00033 2.61850 R37 2.04890 -0.00009 -0.00006 -0.00014 -0.00019 2.04870 R38 2.04299 0.00005 0.00036 -0.00046 -0.00009 2.04290 R39 2.04256 -0.00012 -0.00028 0.00008 -0.00020 2.04236 R40 2.65164 -0.00032 -0.00164 0.00157 -0.00007 2.65157 R41 2.65115 -0.00063 -0.00093 0.00000 -0.00093 2.65022 R42 2.04376 -0.00004 -0.00014 -0.00004 -0.00018 2.04358 R43 2.61613 0.00011 -0.00010 0.00038 0.00028 2.61641 R44 2.04977 0.00011 0.00077 -0.00079 -0.00001 2.04976 R45 2.61742 0.00027 0.00004 0.00043 0.00047 2.61789 R46 2.04842 0.00014 0.00046 -0.00025 0.00022 2.04864 R47 2.65095 -0.00045 -0.00100 0.00044 -0.00056 2.65039 R48 2.04976 -0.00000 0.00024 -0.00033 -0.00009 2.04967 R49 2.64866 -0.00029 -0.00090 0.00065 -0.00025 2.64841 R50 2.05008 -0.00004 0.00024 -0.00043 -0.00019 2.04989 R51 2.69824 0.00040 0.00141 -0.00104 0.00036 2.69860 A1 1.56436 -0.00023 -0.00170 0.00147 -0.00023 1.56413 A2 1.86979 0.00025 0.00280 -0.00386 -0.00106 1.86874 A3 2.09632 0.00078 -0.00020 0.00081 0.00062 2.09694 A4 1.91196 -0.00056 -0.00160 0.00147 -0.00014 1.91183 A5 2.27385 -0.00022 0.00180 -0.00228 -0.00048 2.27338 A6 1.95486 0.00013 0.00224 -0.00288 -0.00065 1.95421 A7 1.79348 0.00007 0.00017 -0.00162 -0.00145 1.79203 A8 1.79192 -0.00017 0.00049 -0.00301 -0.00252 1.78940 A9 1.87442 -0.00000 0.00113 -0.00262 -0.00149 1.87294 A10 1.90520 -0.00010 0.00035 -0.00108 -0.00072 1.90448 A11 1.93104 0.00005 -0.00005 0.00030 0.00025 1.93128 A12 1.91757 0.00029 0.00137 -0.00099 0.00038 1.91795 A13 1.91087 -0.00055 -0.00448 0.00465 0.00017 1.91104 A14 1.92411 0.00030 0.00168 -0.00034 0.00134 1.92545 A15 1.94386 -0.00038 -0.00355 0.00347 -0.00007 1.94379 A16 1.96945 0.00026 -0.00060 0.00003 -0.00056 1.96889 A17 1.85458 0.00004 0.00022 0.00011 0.00032 1.85490 A18 1.91991 0.00009 -0.00056 0.00057 0.00003 1.91994 A19 1.89967 0.00008 0.00350 -0.00343 0.00006 1.89973 A20 1.87270 -0.00008 0.00140 -0.00113 0.00026 1.87296 A21 1.94331 0.00069 0.00116 -0.00105 0.00011 1.94342 A22 1.89192 0.00004 0.00124 -0.00037 0.00087 1.89279 A23 1.87858 -0.00045 0.00055 -0.00148 -0.00093 1.87764 A24 1.89723 -0.00027 -0.00363 0.00386 0.00023 1.89746 A25 1.94666 -0.00013 -0.00111 0.00119 0.00008 1.94674 A26 1.90512 0.00012 0.00194 -0.00229 -0.00035 1.90477 A27 2.14712 0.00031 0.00180 -0.00158 0.00022 2.14734 A28 2.10666 -0.00042 -0.00188 0.00149 -0.00038 2.10628 A29 2.02941 0.00010 0.00006 0.00009 0.00016 2.02957 A30 1.92719 -0.00027 -0.00563 0.00596 0.00033 1.92752 A31 1.93106 -0.00007 0.00006 -0.00021 -0.00015 1.93091 A32 1.91938 0.00006 0.00137 -0.00135 0.00002 1.91940 A33 1.89914 0.00014 0.00142 -0.00155 -0.00012 1.89902 A34 1.89586 0.00011 0.00142 -0.00160 -0.00018 1.89568 A35 1.89039 0.00006 0.00151 -0.00141 0.00010 1.89049 A36 1.98232 0.00018 -0.00021 0.00093 0.00073 1.98305 A37 2.10889 -0.00001 0.00180 -0.00245 -0.00064 2.10825 A38 2.19156 -0.00017 -0.00149 0.00145 -0.00003 2.19153 A39 2.08258 0.00008 -0.00021 0.00050 0.00029 2.08287 A40 2.04228 0.00004 0.00002 -0.00000 0.00002 2.04230 A41 2.15833 -0.00012 0.00018 -0.00050 -0.00031 2.15802 A42 2.13428 -0.00001 -0.00046 0.00050 0.00004 2.13431 A43 2.05753 -0.00020 -0.00431 0.00480 0.00049 2.05802 A44 2.09135 0.00022 0.00478 -0.00531 -0.00052 2.09082 A45 2.00123 -0.00007 -0.00093 0.00101 0.00009 2.00132 A46 2.07854 -0.00031 -0.00252 0.00203 -0.00049 2.07805 A47 2.20340 0.00038 0.00345 -0.00305 0.00040 2.20380 A48 2.04828 0.00007 0.00087 -0.00086 0.00001 2.04829 A49 2.11029 0.00000 0.00075 -0.00090 -0.00015 2.11014 A50 2.12461 -0.00007 -0.00162 0.00176 0.00015 2.12476 A51 2.06612 0.00007 0.00146 -0.00158 -0.00013 2.06599 A52 2.12131 0.00001 0.00124 -0.00151 -0.00026 2.12105 A53 2.09575 -0.00008 -0.00270 0.00309 0.00039 2.09614 A54 1.92582 0.00050 0.00093 0.00069 0.00163 1.92745 A55 2.14374 -0.00013 -0.00025 0.00013 -0.00012 2.14362 A56 2.21357 -0.00037 -0.00064 -0.00087 -0.00151 2.21206 A57 1.92198 -0.00001 0.00060 -0.00054 0.00006 1.92204 A58 2.10690 0.00004 0.00138 -0.00184 -0.00046 2.10643 A59 2.25429 -0.00002 -0.00198 0.00238 0.00040 2.25469 A60 2.06902 -0.00001 0.00072 -0.00093 -0.00021 2.06881 A61 2.08422 0.00012 0.00138 -0.00141 -0.00003 2.08419 A62 2.12995 -0.00011 -0.00211 0.00234 0.00023 2.13018 A63 2.12309 0.00041 0.00228 -0.00145 0.00084 2.12393 A64 2.08667 -0.00030 -0.00255 0.00219 -0.00036 2.08631 A65 2.07342 -0.00011 0.00027 -0.00075 -0.00048 2.07295 A66 2.00155 0.00017 0.00001 0.00246 0.00247 2.00402 A67 2.12286 -0.00001 0.00055 -0.00158 -0.00103 2.12182 A68 2.15878 -0.00015 -0.00057 -0.00087 -0.00144 2.15733 A69 2.10909 0.00009 0.00001 0.00027 0.00029 2.10938 A70 2.10149 -0.00009 -0.00120 0.00117 -0.00003 2.10147 A71 2.07258 0.00000 0.00118 -0.00144 -0.00026 2.07232 A72 2.11048 -0.00006 -0.00155 0.00175 0.00020 2.11068 A73 2.07487 -0.00016 -0.00305 0.00304 -0.00001 2.07486 A74 2.09784 0.00022 0.00460 -0.00479 -0.00019 2.09764 A75 2.09001 0.00019 0.00130 -0.00107 0.00023 2.09023 A76 2.09815 0.00010 0.00203 -0.00194 0.00009 2.09825 A77 2.09502 -0.00028 -0.00334 0.00302 -0.00032 2.09470 A78 2.08868 0.00030 0.00261 -0.00226 0.00035 2.08903 A79 2.10013 -0.00003 0.00061 -0.00071 -0.00010 2.10003 A80 2.09438 -0.00027 -0.00323 0.00297 -0.00025 2.09413 A81 2.09468 -0.00041 -0.00265 0.00206 -0.00059 2.09410 A82 2.09391 0.00017 0.00050 -0.00012 0.00038 2.09429 A83 2.09459 0.00024 0.00215 -0.00195 0.00020 2.09479 A84 3.14254 -0.00008 -0.00125 0.00030 -0.00095 3.14160 A85 3.14150 -0.00002 -0.00029 -0.00006 -0.00035 3.14114 D1 0.00685 0.00000 -0.00043 0.00025 -0.00017 0.00668 D2 3.11926 0.00005 0.00426 -0.00214 0.00210 3.12136 D3 -0.00496 0.00001 0.00073 -0.00102 -0.00030 -0.00525 D4 3.13108 -0.00000 0.00056 -0.00101 -0.00045 3.13063 D5 -2.80030 -0.00026 0.00821 -0.00941 -0.00119 -2.80149 D6 -0.72210 0.00004 0.01069 -0.01268 -0.00199 -0.72409 D7 1.39824 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1.14228 D44 -0.98110 0.00032 0.01436 0.00788 0.02224 -0.95886 D45 -0.97249 0.00020 0.01001 0.01460 0.02461 -0.94787 D46 -3.05544 -0.00008 0.01010 0.01323 0.02333 -3.03212 D47 1.12638 0.00002 0.01075 0.01281 0.02355 1.14994 D48 -3.07862 -0.00048 -0.01306 -0.01501 -0.02807 -3.10670 D49 0.06271 -0.00032 -0.00699 -0.01734 -0.02433 0.03837 D50 1.14201 -0.00017 -0.01166 -0.01484 -0.02650 1.11551 D51 -1.99985 -0.00001 -0.00559 -0.01717 -0.02276 -2.02261 D52 -0.96948 -0.00037 -0.01154 -0.01639 -0.02793 -0.99741 D53 2.17185 -0.00021 -0.00547 -0.01872 -0.02419 2.14766 D54 1.12525 0.00007 0.00113 -0.00320 -0.00208 1.12317 D55 -0.97835 0.00013 0.00299 -0.00503 -0.00204 -0.98039 D56 -3.06597 0.00007 0.00020 -0.00228 -0.00209 -3.06805 D57 -1.07177 -0.00005 0.00489 -0.00620 -0.00131 -1.07309 D58 3.10782 0.00001 0.00675 -0.00803 -0.00128 3.10654 D59 1.02020 -0.00005 0.00396 -0.00528 -0.00132 1.01887 D60 -3.11896 -0.00005 0.00146 -0.00315 -0.00168 -3.12064 D61 1.06063 0.00000 0.00332 -0.00498 -0.00165 1.05898 D62 -1.02699 -0.00006 0.00053 -0.00223 -0.00170 -1.02868 D63 1.93008 0.00010 0.00404 -0.00760 -0.00357 1.92651 D64 -1.24441 0.00016 0.00933 -0.01032 -0.00099 -1.24539 D65 -2.17068 -0.00015 -0.00147 -0.00259 -0.00406 -2.17474 D66 0.93802 -0.00008 0.00383 -0.00531 -0.00148 0.93654 D67 -0.10679 -0.00005 0.00323 -0.00704 -0.00381 -0.11061 D68 3.00191 0.00002 0.00853 -0.00976 -0.00123 3.00068 D69 0.00036 -0.00021 0.00084 -0.00354 -0.00271 -0.00234 D70 3.13941 0.00005 0.00368 -0.00238 0.00129 3.14070 D71 -3.14098 -0.00037 -0.00500 -0.00130 -0.00629 3.13592 D72 -0.00193 -0.00010 -0.00216 -0.00014 -0.00230 -0.00423 D73 -3.14027 -0.00003 -0.00376 0.00313 -0.00064 -3.14090 D74 0.01022 -0.00011 -0.00484 0.00345 -0.00140 0.00882 D75 0.00108 0.00012 0.00190 0.00096 0.00286 0.00394 D76 -3.13162 0.00004 0.00082 0.00127 0.00210 -3.12952 D77 3.14038 0.00028 0.00362 0.00061 0.00423 -3.13858 D78 -0.00013 0.00022 0.00288 0.00038 0.00326 0.00313 D79 0.00128 0.00002 0.00084 -0.00052 0.00032 0.00160 D80 -3.13923 -0.00004 0.00010 -0.00075 -0.00064 -3.13988 D81 0.00034 -0.00006 -0.00039 -0.00106 -0.00145 -0.00111 D82 -3.13961 -0.00006 -0.00144 0.00050 -0.00094 -3.14055 D83 3.13288 0.00002 0.00067 -0.00134 -0.00067 3.13221 D84 -0.00708 0.00002 -0.00038 0.00022 -0.00016 -0.00723 D85 0.00243 -0.00003 -0.00090 0.00160 0.00070 0.00313 D86 -3.13300 -0.00001 -0.00074 0.00161 0.00088 -3.13212 D87 3.13842 -0.00001 -0.00088 0.00086 -0.00002 3.13839 D88 0.00299 0.00001 -0.00072 0.00087 0.00015 0.00314 D89 -3.03125 -0.00002 0.00477 -0.00808 -0.00331 -3.03456 D90 0.11045 -0.00002 0.00547 -0.00897 -0.00350 0.10695 D91 0.11617 -0.00004 0.00475 -0.00730 -0.00256 0.11361 D92 -3.02532 -0.00004 0.00544 -0.00819 -0.00275 -3.02806 D93 -3.14152 -0.00001 -0.00001 -0.00039 -0.00041 3.14126 D94 0.00029 0.00006 0.00083 0.00042 0.00125 0.00154 D95 -0.00102 0.00005 0.00073 -0.00016 0.00056 -0.00045 D96 3.14079 0.00011 0.00158 0.00065 0.00223 -3.14017 D97 3.14075 0.00003 -0.00019 0.00116 0.00097 -3.14147 D98 -0.00106 -0.00004 -0.00105 0.00034 -0.00071 -0.00177 D99 -0.00246 0.00003 0.00084 -0.00038 0.00046 -0.00200 D100 3.13891 -0.00004 -0.00002 -0.00120 -0.00121 3.13770 D101 -3.13638 0.00000 0.00109 -0.00130 -0.00021 -3.13659 D102 0.01280 0.00001 0.00232 -0.00258 -0.00027 0.01253 D103 0.00510 0.00000 0.00040 -0.00041 -0.00002 0.00509 D104 -3.12890 0.00001 0.00162 -0.00170 -0.00008 -3.12898 D105 3.13773 -0.00001 -0.00131 0.00144 0.00012 3.13786 D106 -0.00185 -0.00001 -0.00138 0.00153 0.00015 -0.00170 D107 -0.00375 -0.00001 -0.00064 0.00057 -0.00006 -0.00381 D108 3.13985 -0.00001 -0.00070 0.00066 -0.00004 3.13981 D109 -0.00301 0.00000 0.00015 -0.00009 0.00006 -0.00295 D110 -3.14062 0.00000 0.00040 -0.00035 0.00005 -3.14057 D111 3.13112 -0.00000 -0.00106 0.00119 0.00012 3.13124 D112 -0.00649 -0.00000 -0.00082 0.00093 0.00011 -0.00638 D113 0.00033 0.00001 0.00033 -0.00023 0.00009 0.00043 D114 -3.13966 0.00000 0.00016 -0.00024 -0.00007 -3.13973 D115 3.13989 0.00000 0.00038 -0.00031 0.00007 3.13996 D116 -0.00010 -0.00000 0.00022 -0.00032 -0.00009 -0.00020 D117 -0.00050 -0.00000 -0.00047 0.00043 -0.00003 -0.00053 D118 -3.14054 -0.00000 -0.00035 0.00048 0.00013 -3.14040 D119 3.13712 -0.00000 -0.00070 0.00068 -0.00002 3.13710 D120 -0.00292 -0.00000 -0.00057 0.00072 0.00015 -0.00277 D121 0.00183 0.00000 0.00023 -0.00027 -0.00004 0.00179 D122 -3.14132 -0.00000 0.00011 -0.00032 -0.00021 -3.14153 D123 -3.14136 0.00001 0.00039 -0.00028 0.00012 -3.14124 D124 -0.00132 0.00000 0.00027 -0.00032 -0.00005 -0.00137 Item Value Threshold Converged? Maximum Force 0.000782 0.000002 NO RMS Force 0.000209 0.000001 NO Maximum Displacement 0.160810 0.000006 NO RMS Displacement 0.023200 0.000004 NO Predicted change in Energy=-5.277714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747871 -1.695140 2.565566 2 9 0 -3.550573 -1.131258 1.737234 3 9 0 -7.012110 -1.083247 -1.404701 4 8 0 -0.867642 0.268109 -1.274164 5 7 0 -2.123409 2.034018 0.708443 6 7 0 1.550324 -1.020892 0.229365 7 7 0 -1.834055 2.729241 -0.411340 8 7 0 -3.516379 3.722069 0.714068 9 7 0 8.657050 0.942864 -1.651106 10 6 0 -1.552437 -0.215427 -0.146690 11 6 0 -0.884595 -1.564744 0.258374 12 6 0 -1.415395 0.805949 1.005469 13 6 0 -3.031724 -0.454330 -0.473505 14 6 0 -0.800569 -2.524044 -0.930179 15 6 0 0.478307 -1.380900 0.868798 16 6 0 -3.957998 -0.895896 0.472162 17 6 0 -3.520460 -0.237625 -1.763570 18 6 0 2.649534 -0.966751 1.056399 19 6 0 -5.296262 -1.114703 0.191338 20 6 0 -4.855542 -0.442843 -2.096684 21 6 0 -3.128793 2.633948 1.361434 22 6 0 2.399200 -1.299539 2.364749 23 6 0 -5.721688 -0.878697 -1.106808 24 6 0 3.946610 -0.565745 0.494365 25 6 0 -2.697939 3.729738 -0.363180 26 6 0 5.125457 -0.613148 1.253901 27 6 0 4.017170 -0.123114 -0.834519 28 6 0 6.337650 -0.225560 0.708622 29 6 0 5.224041 0.266032 -1.392339 30 6 0 6.393101 0.217535 -0.620918 31 6 0 7.640961 0.617097 -1.188797 32 1 0 -1.527703 -2.007277 1.024966 33 1 0 -0.356719 1.041270 1.141490 34 1 0 -1.816625 0.412224 1.939018 35 1 0 -0.146816 -2.116745 -1.703129 36 1 0 -1.791261 -2.692805 -1.359662 37 1 0 -0.398542 -3.487020 -0.605043 38 1 0 -1.059095 1.223559 -1.337900 39 1 0 -2.820938 0.094818 -2.522143 40 1 0 -5.977666 -1.456722 0.961144 41 1 0 -5.221594 -0.271617 -3.102675 42 1 0 -3.531665 2.256448 2.290881 43 1 0 3.079270 -1.327950 3.204248 44 1 0 -2.729492 4.488110 -1.133461 45 1 0 5.103314 -0.962243 2.280636 46 1 0 3.107726 -0.087370 -1.423491 47 1 0 7.242748 -0.267278 1.304857 48 1 0 5.266950 0.608415 -2.420747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413696 0.000000 3 F 8.738119 4.675072 0.000000 4 O 4.605188 4.269059 6.292669 0.000000 5 N 5.059622 3.621351 6.171070 2.937025 0.000000 6 N 2.560542 5.320245 8.717186 3.125490 4.801906 7 N 5.924817 4.739859 6.506465 2.781293 1.349435 8 N 7.138489 4.960124 6.308754 4.785261 2.188587 9 N 9.343153 12.837792 15.801532 9.556001 11.089473 10 C 3.851921 2.894904 5.669544 1.404973 2.473310 11 C 2.829325 3.079346 6.367424 2.389207 3.832533 12 C 3.656373 2.974431 6.379749 2.405417 1.448331 13 C 5.006086 2.369558 4.135956 2.417896 2.900675 14 C 3.912158 4.076453 6.394083 2.814061 5.021047 15 C 1.746548 4.128968 7.833502 3.020447 4.296080 16 C 5.212133 1.349740 3.589612 3.735620 3.464959 17 C 6.251753 3.613186 3.610468 2.744581 3.636338 18 C 2.534652 6.239546 9.970855 4.396241 5.648600 19 C 6.519617 2.331845 2.343601 4.865443 4.499870 20 C 7.396151 4.108015 2.353665 4.133441 4.633371 21 C 5.934599 3.807349 6.045592 4.201949 1.340564 22 C 1.709888 5.985139 10.140429 5.135316 5.857469 23 C 7.483856 3.586935 1.340063 4.990484 4.972591 24 C 3.974586 7.620517 11.134082 5.196155 6.606794 25 C 7.062610 5.363582 6.546882 4.020293 2.086606 26 C 4.696215 8.704915 12.434214 6.563914 7.736347 27 C 4.971938 8.056116 11.085666 4.920136 6.688846 28 C 6.070712 9.982750 13.543185 7.489419 8.757581 29 C 6.288665 9.420217 12.310324 6.092830 7.843729 30 C 6.758745 10.308093 13.490961 7.290246 8.808959 31 C 8.182688 11.699096 14.752975 8.516186 10.047394 32 H 2.765703 2.316622 6.069253 3.301372 4.097209 33 H 3.276591 3.908388 7.435784 2.587316 2.072263 34 H 3.377897 2.330157 6.356882 3.353487 2.058797 35 H 4.381777 4.938911 6.949060 2.528068 5.191477 36 H 4.780161 3.889007 5.463513 3.102804 5.170129 37 H 3.818096 4.579430 7.082151 3.843016 5.931465 38 H 5.198171 4.605332 6.384685 0.976526 2.444817 39 H 6.467235 4.491985 4.494712 2.324402 3.831935 40 H 6.918371 2.568856 2.608981 5.838149 5.206190 41 H 8.354034 5.191919 2.597654 4.753067 5.425801 42 H 5.831375 3.432702 6.076544 4.874430 2.129970 43 H 2.445029 6.793058 11.096767 6.179134 6.678304 44 H 8.000464 6.363361 7.032383 4.614617 3.127701 45 H 4.425857 8.672578 12.664117 7.057102 7.979655 46 H 4.905753 7.443979 10.168736 3.994022 6.034087 47 H 6.768427 10.836475 14.533013 8.527392 9.663155 48 H 7.112789 9.902726 12.436614 6.250095 8.151171 6 7 8 9 10 6 N 0.000000 7 N 5.091956 0.000000 8 N 6.957162 2.254433 0.000000 9 N 7.609078 10.714077 12.708675 0.000000 10 C 3.227587 2.969919 4.483509 10.384533 0.000000 11 C 2.495085 4.448404 5.923203 10.048742 1.559084 12 C 3.568637 2.425217 3.605941 10.417787 1.545788 13 C 4.670138 3.401971 4.368928 11.830738 1.533680 14 C 3.021707 5.379060 7.006647 10.098800 2.551249 15 C 1.299115 4.886617 6.482419 8.868012 2.552149 16 C 5.515087 4.293405 4.645336 12.923960 2.575411 17 C 5.504375 3.670801 4.670961 12.235112 2.547137 18 C 1.376655 5.993095 7.753755 6.860573 4.434915 19 C 6.847335 5.208263 5.180308 14.224033 3.865125 20 C 6.839574 4.693814 5.200017 13.590765 3.842486 21 C 6.044301 2.197306 1.324127 12.281746 3.588632 22 C 2.314757 6.469790 7.933182 7.766348 4.806044 23 C 7.395116 5.349261 5.417198 14.503878 4.329482 24 C 2.453480 6.715155 8.609868 5.391401 5.547358 25 C 6.400572 1.322728 1.352911 11.762703 4.113802 26 C 3.741324 7.898062 9.683329 4.830362 6.834771 27 C 2.832523 6.523177 8.598717 4.830281 5.612678 28 C 4.876549 8.761388 10.615353 3.509009 7.936317 29 C 4.216905 7.539660 9.632035 3.508649 6.906815 30 C 5.070421 8.604573 10.595364 2.590918 7.971444 31 C 6.464523 9.738661 11.736609 1.162880 9.289653 32 H 3.328692 4.958975 6.072635 10.935899 2.141055 33 H 2.953184 2.728195 4.165673 9.436965 2.160656 34 H 4.038946 3.300462 3.917236 11.084604 2.194065 35 H 2.795660 5.291415 7.161602 9.320514 2.830774 36 H 4.060356 5.504519 6.958951 11.066627 2.768707 37 H 3.252092 6.382799 7.964417 10.135180 3.499269 38 H 3.781924 1.930325 4.060957 9.725244 1.932110 39 H 5.284273 3.517046 4.910565 11.542188 2.710742 40 H 7.576020 6.047769 5.739238 15.058446 4.727659 41 H 7.584378 5.265345 5.781420 14.007098 4.712082 42 H 6.388851 3.226052 2.152817 12.877483 3.996157 43 H 3.358852 7.326256 8.672156 7.735805 5.824019 44 H 7.107969 2.101639 2.149273 11.936921 4.947973 45 H 4.103034 8.306676 9.934588 5.631791 7.123810 46 H 2.455381 5.777451 7.934718 5.648734 4.833605 47 H 5.841943 9.711478 11.490115 3.493195 8.914311 48 H 4.846756 7.678534 9.832028 3.492418 7.235612 11 12 13 14 15 11 C 0.000000 12 C 2.541669 0.000000 13 C 2.525634 2.527487 0.000000 14 C 1.529698 3.900461 3.077388 0.000000 15 C 1.504633 2.896048 3.870482 2.485684 0.000000 16 C 3.152597 3.105724 1.395439 3.819265 4.480330 17 C 3.577329 3.631517 1.396456 3.649665 4.922050 18 C 3.672126 4.434942 5.905919 4.274911 2.218319 19 C 4.435069 4.406001 2.450763 4.843067 5.820263 20 C 4.751145 4.797650 2.441547 4.704778 6.174462 21 C 4.886940 2.530618 3.593590 6.105489 5.419674 22 C 3.910302 4.564193 6.185871 4.753366 2.436045 23 C 5.072657 5.083691 2.795902 5.191895 6.526498 24 C 4.939051 5.558225 7.046015 5.329162 3.582429 25 C 5.630815 3.473710 4.198811 6.559823 6.142062 26 C 6.165820 6.697634 8.339590 6.598448 4.725859 27 C 5.224942 5.810463 7.065901 5.383701 4.123938 28 C 7.359142 7.826994 9.446425 7.676124 5.974309 29 C 6.587262 7.079767 8.337915 6.655377 5.508821 30 C 7.544172 7.997748 9.449892 7.704595 6.305476 31 C 8.918512 9.320303 10.750154 9.010721 7.715523 32 H 1.094114 2.815534 2.630426 2.149038 2.107324 33 H 2.801759 1.093011 3.464200 4.147322 2.576535 34 H 2.757108 1.089733 2.836838 4.229224 3.102802 35 H 2.167146 4.181858 3.549407 1.091209 2.747191 36 H 2.170854 4.239858 2.708282 1.092888 3.440650 37 H 2.162611 4.696522 4.018477 1.093006 2.716030 38 H 3.217635 2.406808 2.730157 3.778571 3.743839 39 H 3.772909 3.863328 2.131411 3.670787 4.955930 40 H 5.142463 5.092736 3.426599 5.614144 6.457079 41 H 5.637232 5.703082 3.426580 5.416514 7.035054 42 H 5.073418 2.869640 3.903857 6.378654 5.597544 43 H 4.944337 5.439684 7.185634 5.794591 3.496017 44 H 6.479034 4.456477 4.995458 7.275464 6.981711 45 H 6.348827 6.873581 8.603611 6.899594 4.853787 46 H 4.577109 5.211188 6.223341 4.632009 3.720437 47 H 8.296520 8.729541 10.428918 8.647735 6.869349 48 H 7.052788 7.512104 8.590062 6.989198 6.140813 16 17 18 19 20 16 C 0.000000 17 C 2.371340 0.000000 18 C 6.633690 6.822952 0.000000 19 C 1.384806 2.782877 7.994117 0.000000 20 C 2.758588 1.391231 8.157363 2.425010 0.000000 21 C 3.733388 4.262039 6.815215 4.485469 4.940332 22 C 6.645208 7.294728 1.373025 7.998626 8.559766 23 C 2.367286 2.384893 8.646652 1.386315 1.385652 24 C 7.911530 7.807884 1.469385 9.264117 9.176411 25 C 4.866419 4.286910 7.257250 5.525159 5.007067 26 C 9.121415 9.165044 2.508832 10.487746 10.529756 27 C 8.118369 7.595533 2.481476 9.422083 8.967737 28 C 10.320157 10.163376 3.777898 11.679301 11.541426 29 C 9.441201 8.766857 3.760871 10.728058 10.128998 30 C 10.468037 9.989570 4.269686 11.793041 11.364240 31 C 11.814558 11.208846 5.697703 13.125382 12.574193 32 H 2.728937 3.857289 4.304996 3.961523 4.823553 33 H 4.143648 4.481540 3.616206 5.472668 5.738272 34 H 2.906600 4.127289 4.756803 4.182555 5.123773 35 H 4.554939 3.862152 4.093538 5.577624 5.012876 36 H 3.358454 3.030047 5.342029 4.145002 3.872383 37 H 4.532551 4.652647 4.289861 5.499980 5.599719 38 H 4.021449 2.893885 4.927886 5.075394 4.214933 39 H 3.352653 1.084105 6.622609 3.866930 2.147024 40 H 2.152368 3.866280 8.641628 1.083462 3.411367 41 H 3.842637 2.165229 8.929489 3.401013 1.084127 42 H 3.664257 4.760158 7.079561 4.345865 5.318793 43 H 7.561356 8.332134 2.219998 8.903519 9.583555 44 H 5.751067 4.832725 7.967742 6.303564 5.455473 45 H 9.240257 9.552494 2.742228 10.608468 10.890800 46 H 7.360140 6.638605 2.670787 8.619170 7.999574 47 H 11.249233 11.192085 4.652806 12.616847 12.568608 48 H 9.784250 8.852471 4.628451 11.016967 10.182092 21 22 23 24 25 21 C 0.000000 22 C 6.858402 0.000000 23 C 5.015377 8.841812 0.000000 24 C 7.813525 2.535994 9.804982 0.000000 25 C 2.088225 7.662639 5.561809 7.958428 0.000000 26 C 8.870617 3.022845 11.104235 1.403148 9.092916 27 C 7.967961 3.773211 9.771920 1.402439 7.756243 28 C 9.910424 4.405404 12.212699 2.424605 9.921442 29 C 9.108245 4.954437 11.009129 2.425559 8.707134 30 C 10.021739 5.212194 12.173986 2.800483 9.749307 31 C 11.249844 6.616438 13.446357 4.228521 10.828805 32 H 4.921146 4.209095 4.838147 5.685741 6.017453 33 H 3.204590 3.817177 6.125685 4.638955 3.869522 34 H 2.644134 4.569963 5.117915 6.021488 4.133125 35 H 6.391621 4.868024 5.741738 4.898032 6.518055 36 H 6.129246 5.776884 4.336264 6.394134 6.562324 37 H 6.984809 4.629482 5.949034 5.350036 7.578081 38 H 3.682289 5.659986 5.119830 5.622800 3.149098 39 H 4.650174 7.285313 3.371240 7.438774 4.229525 40 H 5.000989 8.495099 2.162421 9.975117 6.277723 41 H 5.722796 9.435351 2.145257 9.852977 5.466672 42 H 1.081057 6.915610 5.115627 8.192487 3.147972 43 H 7.591617 1.080768 9.810398 2.945623 8.466575 44 H 3.133984 8.487510 6.144638 8.530041 1.081414 45 H 9.030233 2.726367 11.342946 2.164703 9.479662 46 H 7.352248 4.040065 8.870459 2.147264 7.028535 47 H 10.769827 5.064473 13.201006 3.407419 10.843234 48 H 9.428477 5.896207 11.166383 3.408787 8.798618 26 27 28 29 30 26 C 0.000000 27 C 2.414525 0.000000 28 C 1.384546 2.788621 0.000000 29 C 2.790208 1.385328 2.428132 0.000000 30 C 2.410789 2.409712 1.402528 1.401479 0.000000 31 C 3.715917 3.715547 2.451304 2.450751 1.428038 32 H 6.801510 6.144378 8.070835 7.523120 8.390343 33 H 5.727476 4.938756 6.826918 6.177877 7.024578 34 H 7.050764 6.481687 8.271206 7.790397 8.601789 35 H 6.229101 4.697641 7.172268 5.883903 7.027841 36 H 7.680929 6.373144 8.743243 7.613819 8.717775 37 H 6.498413 5.555811 7.598626 6.805782 7.736303 38 H 6.952669 5.275926 7.810252 6.355912 7.553898 39 H 8.826376 7.046651 9.717007 8.125728 9.408944 40 H 11.138970 10.242054 12.379279 11.575189 12.583399 41 H 11.232002 9.514271 12.171452 10.598377 11.886947 42 H 9.179089 8.509722 10.298898 9.705166 10.542140 43 H 2.915763 4.317745 4.249759 5.316900 5.291681 44 H 9.665534 8.177420 10.383883 9.008421 10.085743 45 H 1.084685 3.404121 2.130145 3.874788 3.387395 46 H 3.393540 1.084092 3.872650 2.145846 3.395700 47 H 2.145959 3.873250 1.084637 3.410933 2.159989 48 H 3.874955 2.147837 3.410992 1.084754 2.158793 31 32 33 34 35 31 C 0.000000 32 H 9.790429 0.000000 33 H 8.341046 3.267785 0.000000 34 H 9.963491 2.602490 1.778504 0.000000 35 H 8.269698 3.059630 4.255464 4.738057 0.000000 36 H 9.997573 2.495168 4.717731 4.530247 1.775954 37 H 9.045339 2.474181 4.853611 4.866961 1.773926 38 H 8.722443 4.030016 2.583396 3.459813 3.481849 39 H 10.559447 4.321255 4.515567 4.583814 3.565490 40 H 13.942381 4.484346 6.153660 4.665132 6.444594 41 H 13.034495 5.804719 6.588142 6.122101 5.578225 42 H 11.816227 4.878295 3.588599 2.542898 6.821594 43 H 6.625034 5.141494 4.655555 5.347785 5.925553 44 H 11.069512 6.949328 4.762999 5.185200 7.114692 45 H 4.579404 6.829289 5.926523 7.063386 6.690824 46 H 4.593646 5.582847 4.455932 5.983752 3.845595 47 H 2.675632 8.945766 7.713033 9.106927 8.189881 48 H 2.674641 8.054942 6.671023 8.320041 6.103305 36 37 38 39 40 36 H 0.000000 37 H 1.771974 0.000000 38 H 3.984275 4.812792 0.000000 39 H 3.190994 4.729994 2.404283 0.000000 40 H 4.943686 6.140169 6.054903 4.950303 0.000000 41 H 4.546145 6.311800 4.761972 2.496887 4.300087 42 H 6.391446 7.154738 4.510933 5.323813 4.640987 43 H 6.812795 5.591731 6.653373 8.344356 9.331463 44 H 7.245480 8.325578 3.672780 4.608450 7.090771 45 H 7.986349 6.706121 7.473073 9.326190 11.170214 46 H 5.549093 4.951907 4.369011 6.032352 9.492415 47 H 9.726055 8.509040 8.838968 10.772874 13.278262 48 H 7.863987 7.222684 6.447465 8.104813 11.922389 41 42 43 44 45 41 H 0.000000 42 H 6.191722 0.000000 43 H 10.478428 7.575395 0.000000 44 H 5.722183 4.165323 9.294299 0.000000 45 H 11.664507 9.215364 2.254673 10.134853 0.000000 46 H 8.498892 7.960626 4.791223 7.422415 4.297480 47 H 13.220672 11.109879 4.697579 11.313915 2.451999 48 H 10.547466 10.115883 6.338456 8.980658 4.959511 46 47 48 46 H 0.000000 47 H 4.957283 0.000000 48 H 2.478081 4.307058 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774835 0.0624660 0.0595407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.3775816747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.001337 -0.002397 0.000375 Rot= 1.000000 -0.000020 0.000108 0.000013 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1641 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3488 3067. Error on total polarization charges = 0.01063 SCF Done: E(RPBE1PBE) = -1793.75123577 A.U. after 10 cycles NFock= 10 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 -0.000247257 -0.000052182 0.000036794 2 9 0.000272430 0.000192917 0.000339156 3 9 0.000478023 0.000093899 0.000153460 4 8 -0.000131106 0.000608281 0.000175179 5 7 -0.000009236 -0.000637604 0.000083483 6 7 -0.000279161 -0.000272860 0.000522673 7 7 -0.000115718 0.000223206 0.000476133 8 7 0.000721495 -0.000853955 -0.000258237 9 7 -0.000401363 -0.000130256 0.000175822 10 6 0.000291240 0.000029340 -0.000159980 11 6 0.000166907 -0.000256286 -0.000137305 12 6 -0.000503815 0.000378713 -0.000099785 13 6 0.000053831 -0.000186344 -0.000112516 14 6 -0.000043704 0.000007082 -0.000138536 15 6 0.000388037 -0.000059118 -0.000304036 16 6 -0.000090958 0.000032752 -0.000320082 17 6 -0.000054326 0.000005683 -0.000015419 18 6 -0.000068230 0.000244539 0.000000920 19 6 0.000226624 0.000060841 0.000018498 20 6 0.000143574 -0.000061595 0.000185761 21 6 0.000000067 0.000484902 0.000312574 22 6 0.000235714 -0.000025202 -0.000029107 23 6 -0.000706825 -0.000087542 -0.000335328 24 6 0.000278188 -0.000024792 0.000010638 25 6 -0.000242072 0.000649842 -0.000604549 26 6 -0.000056650 0.000146855 -0.000330252 27 6 -0.000058331 0.000007105 -0.000105588 28 6 -0.000410041 -0.000048027 -0.000097017 29 6 0.000027953 -0.000162908 0.000539881 30 6 0.000024940 0.000030632 -0.000120729 31 6 0.000633854 0.000208414 -0.000232832 32 1 0.000094939 -0.000090579 0.000087701 33 1 0.000019409 -0.000123572 -0.000065827 34 1 -0.000274860 -0.000169701 0.000162233 35 1 -0.000061848 0.000105171 0.000215459 36 1 -0.000163704 0.000059984 -0.000039017 37 1 -0.000026215 -0.000033363 0.000026422 38 1 -0.000156896 -0.000204150 -0.000158827 39 1 0.000144594 -0.000021255 0.000096080 40 1 -0.000011459 -0.000000009 -0.000046290 41 1 -0.000061719 -0.000009490 0.000047227 42 1 -0.000077799 -0.000077836 0.000074573 43 1 0.000060080 -0.000010876 -0.000093271 44 1 -0.000012311 0.000084211 -0.000034747 45 1 -0.000054960 -0.000059968 0.000116928 46 1 -0.000132754 -0.000062976 0.000100293 47 1 0.000101566 0.000041912 -0.000089625 48 1 0.000089855 0.000026162 -0.000028986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853955 RMS 0.000242760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748697 RMS 0.000170591 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= -1.16D-05 DEPred=-5.28D-05 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.01D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00324 0.00388 0.00672 0.00699 0.00872 Eigenvalues --- 0.00965 0.01160 0.01268 0.01496 0.01684 Eigenvalues --- 0.01697 0.01698 0.01728 0.01793 0.01823 Eigenvalues --- 0.01985 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02183 0.02190 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02270 0.02282 0.02350 0.02411 0.02505 Eigenvalues --- 0.02555 0.02572 0.02904 0.03839 0.04782 Eigenvalues --- 0.04842 0.05098 0.05513 0.05612 0.05685 Eigenvalues --- 0.05848 0.06693 0.07391 0.09332 0.12794 Eigenvalues --- 0.14543 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16047 0.16139 0.16961 Eigenvalues --- 0.17263 0.18770 0.18997 0.21973 0.22320 Eigenvalues --- 0.22572 0.22998 0.23241 0.23611 0.23935 Eigenvalues --- 0.24062 0.24273 0.24808 0.24888 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25148 0.25266 Eigenvalues --- 0.26303 0.27210 0.27786 0.29286 0.29556 Eigenvalues --- 0.29809 0.31456 0.32368 0.33458 0.34356 Eigenvalues --- 0.34436 0.34452 0.34541 0.34805 0.35019 Eigenvalues --- 0.35353 0.35387 0.35408 0.35450 0.35483 Eigenvalues --- 0.35512 0.35604 0.35794 0.35835 0.35922 Eigenvalues --- 0.35952 0.39802 0.41134 0.41677 0.42396 Eigenvalues --- 0.42942 0.43056 0.44563 0.45563 0.45709 Eigenvalues --- 0.46499 0.46727 0.47285 0.47605 0.47638 Eigenvalues --- 0.48088 0.48136 0.48295 0.49119 0.52175 Eigenvalues --- 0.52956 0.53336 0.55295 0.56994 0.59169 Eigenvalues --- 0.61436 0.64845 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.84790187D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40537 0.43301 0.16417 0.05498 -0.05753 Iteration 1 RMS(Cart)= 0.02015047 RMS(Int)= 0.00008183 Iteration 2 RMS(Cart)= 0.00015887 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30050 0.00007 0.00062 -0.00009 0.00053 3.30102 R2 3.23122 0.00036 0.00004 0.00089 0.00093 3.23215 R3 2.55064 0.00037 0.00011 0.00064 0.00074 2.55138 R4 2.53235 -0.00051 -0.00022 -0.00069 -0.00091 2.53144 R5 2.65501 -0.00001 0.00035 -0.00098 -0.00062 2.65439 R6 1.84537 -0.00016 -0.00006 -0.00002 -0.00008 1.84529 R7 2.55006 0.00030 0.00082 -0.00069 0.00012 2.55018 R8 2.73695 -0.00024 -0.00030 -0.00005 -0.00035 2.73660 R9 2.53330 -0.00007 -0.00027 0.00062 0.00034 2.53364 R10 2.45497 -0.00052 -0.00002 -0.00081 -0.00083 2.45414 R11 2.60150 -0.00018 0.00065 -0.00107 -0.00042 2.60108 R12 2.49959 -0.00003 -0.00028 0.00040 0.00012 2.49972 R13 2.50224 -0.00014 0.00064 -0.00133 -0.00069 2.50155 R14 2.55663 -0.00021 0.00050 -0.00099 -0.00049 2.55614 R15 2.19753 -0.00046 0.00012 -0.00042 -0.00029 2.19723 R16 2.94624 0.00043 0.00194 -0.00118 0.00076 2.94700 R17 2.92112 -0.00006 0.00057 -0.00049 0.00008 2.92119 R18 2.89824 -0.00038 0.00040 -0.00107 -0.00068 2.89756 R19 2.89071 -0.00016 0.00043 -0.00080 -0.00036 2.89035 R20 2.84334 0.00013 0.00046 -0.00043 0.00002 2.84337 R21 2.06758 0.00004 -0.00048 0.00085 0.00037 2.06795 R22 2.06549 -0.00002 -0.00013 0.00014 0.00001 2.06551 R23 2.05930 0.00030 -0.00007 0.00041 0.00034 2.05964 R24 2.63700 -0.00033 -0.00015 -0.00030 -0.00045 2.63655 R25 2.63892 -0.00022 0.00054 -0.00087 -0.00033 2.63859 R26 2.06209 -0.00015 -0.00005 -0.00021 -0.00026 2.06183 R27 2.06526 0.00015 -0.00006 0.00030 0.00024 2.06550 R28 2.06548 0.00003 -0.00011 0.00017 0.00007 2.06555 R29 2.61691 -0.00009 -0.00020 0.00006 -0.00014 2.61677 R30 2.62905 0.00001 -0.00014 0.00006 -0.00008 2.62896 R31 2.04866 0.00002 -0.00005 0.00014 0.00008 2.04874 R32 2.59464 -0.00009 -0.00030 0.00020 -0.00010 2.59454 R33 2.77674 0.00005 0.00024 -0.00019 0.00005 2.77678 R34 2.61976 0.00010 0.00029 -0.00014 0.00015 2.61991 R35 2.04745 -0.00003 0.00012 -0.00018 -0.00007 2.04738 R36 2.61850 -0.00001 0.00027 -0.00025 0.00002 2.61852 R37 2.04870 -0.00002 0.00018 -0.00023 -0.00005 2.04865 R38 2.04290 0.00012 0.00007 0.00011 0.00018 2.04308 R39 2.04236 -0.00003 0.00021 -0.00031 -0.00010 2.04225 R40 2.65157 -0.00027 0.00022 -0.00074 -0.00052 2.65104 R41 2.65022 -0.00018 0.00093 -0.00132 -0.00040 2.64983 R42 2.04358 0.00009 0.00022 -0.00016 0.00006 2.04363 R43 2.61641 -0.00006 -0.00025 0.00021 -0.00004 2.61637 R44 2.04976 0.00013 -0.00005 0.00033 0.00028 2.05004 R45 2.61789 0.00004 -0.00042 0.00051 0.00009 2.61798 R46 2.04864 0.00005 -0.00024 0.00040 0.00016 2.04880 R47 2.65039 -0.00016 0.00060 -0.00096 -0.00036 2.65003 R48 2.04967 0.00003 0.00006 0.00001 0.00007 2.04974 R49 2.64841 -0.00018 0.00030 -0.00064 -0.00034 2.64808 R50 2.04989 0.00004 0.00016 -0.00009 0.00007 2.04995 R51 2.69860 0.00025 -0.00045 0.00096 0.00051 2.69911 A1 1.56413 -0.00005 0.00042 -0.00073 -0.00031 1.56382 A2 1.86874 0.00006 0.00100 -0.00023 0.00077 1.86951 A3 2.09694 -0.00021 -0.00007 0.00012 0.00005 2.09699 A4 1.91183 -0.00019 0.00001 -0.00070 -0.00068 1.91114 A5 2.27338 0.00041 0.00009 0.00064 0.00072 2.27410 A6 1.95421 0.00036 0.00041 0.00036 0.00077 1.95498 A7 1.79203 0.00046 0.00177 -0.00090 0.00087 1.79290 A8 1.78940 0.00075 0.00260 -0.00155 0.00105 1.79045 A9 1.87294 0.00006 0.00143 -0.00079 0.00065 1.87358 A10 1.90448 -0.00006 0.00093 -0.00049 0.00044 1.90492 A11 1.93128 0.00006 -0.00053 0.00024 -0.00029 1.93099 A12 1.91795 0.00037 -0.00013 0.00157 0.00144 1.91939 A13 1.91104 -0.00023 -0.00059 -0.00124 -0.00183 1.90921 A14 1.92545 -0.00018 -0.00104 0.00068 -0.00035 1.92510 A15 1.94379 -0.00049 0.00018 -0.00207 -0.00188 1.94190 A16 1.96889 0.00029 0.00115 -0.00047 0.00068 1.96958 A17 1.85490 0.00014 -0.00049 0.00104 0.00056 1.85546 A18 1.91994 0.00014 0.00021 -0.00015 0.00006 1.91999 A19 1.89973 0.00005 -0.00075 0.00103 0.00028 1.90001 A20 1.87296 -0.00012 -0.00042 0.00083 0.00041 1.87338 A21 1.94342 0.00004 0.00028 0.00034 0.00062 1.94404 A22 1.89279 -0.00009 -0.00073 0.00069 -0.00005 1.89275 A23 1.87764 0.00015 0.00025 0.00014 0.00040 1.87804 A24 1.89746 -0.00009 0.00024 -0.00137 -0.00113 1.89633 A25 1.94674 -0.00010 -0.00014 -0.00030 -0.00044 1.94631 A26 1.90477 0.00008 0.00006 0.00057 0.00063 1.90540 A27 2.14734 -0.00043 -0.00027 0.00006 -0.00021 2.14713 A28 2.10628 0.00024 0.00037 -0.00043 -0.00006 2.10622 A29 2.02957 0.00018 -0.00010 0.00036 0.00026 2.02983 A30 1.92752 -0.00027 0.00018 -0.00187 -0.00169 1.92583 A31 1.93091 -0.00007 0.00005 -0.00025 -0.00020 1.93072 A32 1.91940 0.00005 -0.00014 0.00059 0.00045 1.91985 A33 1.89902 0.00013 -0.00000 0.00040 0.00040 1.89942 A34 1.89568 0.00012 0.00012 0.00046 0.00058 1.89626 A35 1.89049 0.00004 -0.00021 0.00072 0.00051 1.89100 A36 1.98305 -0.00011 -0.00068 0.00050 -0.00018 1.98287 A37 2.10825 0.00030 0.00045 0.00029 0.00074 2.10899 A38 2.19153 -0.00019 0.00017 -0.00069 -0.00052 2.19101 A39 2.08287 -0.00027 -0.00024 -0.00013 -0.00037 2.08250 A40 2.04230 0.00029 0.00002 0.00043 0.00044 2.04274 A41 2.15802 -0.00003 0.00022 -0.00030 -0.00008 2.15794 A42 2.13431 -0.00011 0.00000 -0.00027 -0.00027 2.13405 A43 2.05802 -0.00012 -0.00010 -0.00096 -0.00106 2.05696 A44 2.09082 0.00023 0.00010 0.00123 0.00132 2.09215 A45 2.00132 -0.00010 -0.00001 -0.00029 -0.00030 2.00102 A46 2.07805 -0.00015 0.00074 -0.00144 -0.00070 2.07735 A47 2.20380 0.00025 -0.00073 0.00173 0.00100 2.20480 A48 2.04829 0.00003 -0.00008 0.00030 0.00022 2.04851 A49 2.11014 0.00003 0.00005 0.00013 0.00018 2.11032 A50 2.12476 -0.00005 0.00003 -0.00043 -0.00040 2.12436 A51 2.06599 0.00006 -0.00005 0.00043 0.00038 2.06637 A52 2.12105 0.00004 0.00012 0.00018 0.00030 2.12135 A53 2.09614 -0.00011 -0.00007 -0.00061 -0.00068 2.09546 A54 1.92745 -0.00029 -0.00162 0.00150 -0.00013 1.92732 A55 2.14362 0.00014 0.00015 0.00001 0.00016 2.14377 A56 2.21206 0.00015 0.00148 -0.00148 -0.00000 2.21206 A57 1.92204 -0.00010 -0.00014 0.00017 0.00002 1.92206 A58 2.10643 0.00015 0.00032 0.00016 0.00048 2.10691 A59 2.25469 -0.00005 -0.00017 -0.00033 -0.00050 2.25419 A60 2.06881 0.00002 0.00010 0.00002 0.00012 2.06893 A61 2.08419 0.00011 -0.00011 0.00050 0.00039 2.08458 A62 2.13018 -0.00013 0.00001 -0.00053 -0.00052 2.12967 A63 2.12393 0.00018 -0.00100 0.00175 0.00074 2.12467 A64 2.08631 -0.00017 0.00061 -0.00134 -0.00073 2.08558 A65 2.07295 -0.00001 0.00040 -0.00041 -0.00001 2.07293 A66 2.00402 -0.00072 -0.00276 0.00167 -0.00110 2.00292 A67 2.12182 0.00038 0.00114 -0.00042 0.00073 2.12255 A68 2.15733 0.00033 0.00162 -0.00126 0.00036 2.15770 A69 2.10938 0.00002 -0.00026 0.00031 0.00005 2.10943 A70 2.10147 -0.00007 0.00014 -0.00050 -0.00036 2.10111 A71 2.07232 0.00004 0.00012 0.00019 0.00031 2.07262 A72 2.11068 -0.00010 -0.00003 -0.00040 -0.00043 2.11025 A73 2.07486 -0.00012 0.00031 -0.00117 -0.00086 2.07400 A74 2.09764 0.00023 -0.00028 0.00157 0.00128 2.09893 A75 2.09023 0.00014 -0.00031 0.00078 0.00047 2.09070 A76 2.09825 0.00007 -0.00029 0.00087 0.00059 2.09883 A77 2.09470 -0.00021 0.00060 -0.00165 -0.00105 2.09364 A78 2.08903 0.00021 -0.00056 0.00141 0.00085 2.08988 A79 2.10003 -0.00001 0.00003 0.00011 0.00014 2.10017 A80 2.09413 -0.00020 0.00054 -0.00152 -0.00099 2.09314 A81 2.09410 -0.00026 0.00077 -0.00169 -0.00092 2.09317 A82 2.09429 0.00007 -0.00038 0.00062 0.00025 2.09454 A83 2.09479 0.00018 -0.00039 0.00107 0.00068 2.09547 A84 3.14160 0.00001 0.00037 -0.00089 -0.00052 3.14107 A85 3.14114 0.00001 0.00020 -0.00011 0.00009 3.14123 D1 0.00668 0.00001 0.00009 -0.00026 -0.00017 0.00651 D2 3.12136 0.00002 -0.00239 0.00377 0.00138 3.12274 D3 -0.00525 0.00003 0.00050 0.00023 0.00073 -0.00452 D4 3.13063 0.00002 0.00049 0.00001 0.00050 3.13113 D5 -2.80149 -0.00037 -0.00068 -0.00179 -0.00247 -2.80396 D6 -0.72409 0.00007 0.00050 -0.00064 -0.00014 -0.72423 D7 1.39761 -0.00016 -0.00053 0.00005 -0.00048 1.39713 D8 3.10051 -0.00003 -0.00040 -0.00061 -0.00100 3.09951 D9 0.00310 -0.00013 -0.00113 -0.00191 -0.00303 0.00007 D10 -0.99000 -0.00001 -0.00483 0.00287 -0.00196 -0.99196 D11 1.09701 -0.00015 -0.00482 0.00182 -0.00301 1.09401 D12 -3.12812 -0.00001 -0.00501 0.00294 -0.00207 -3.13020 D13 2.09702 0.00009 -0.00393 0.00443 0.00050 2.09753 D14 -2.09915 -0.00005 -0.00392 0.00338 -0.00054 -2.09969 D15 -0.04110 0.00008 -0.00411 0.00450 0.00039 -0.04071 D16 -0.00862 0.00015 0.00117 0.00198 0.00315 -0.00547 D17 -3.13914 0.00002 0.00095 -0.00051 0.00044 -3.13870 D18 -3.10014 0.00006 0.00035 0.00053 0.00088 -3.09927 D19 0.05251 -0.00007 0.00013 -0.00196 -0.00183 0.05068 D20 -0.00606 -0.00004 -0.00066 0.00021 -0.00045 -0.00651 D21 -3.11924 -0.00006 0.00196 -0.00407 -0.00211 -3.12135 D22 0.00191 0.00006 0.00108 -0.00003 0.00105 0.00295 D23 -3.13385 0.00001 0.00012 0.00000 0.00013 -3.13372 D24 0.00337 0.00007 0.00076 0.00128 0.00204 0.00541 D25 3.14095 0.00003 0.00058 -0.00011 0.00047 3.14142 D26 0.00987 -0.00009 -0.00064 -0.00111 -0.00174 0.00812 D27 3.13986 0.00005 -0.00042 0.00152 0.00110 3.14095 D28 -0.00832 0.00001 -0.00010 -0.00014 -0.00024 -0.00857 D29 3.13737 0.00005 0.00009 0.00128 0.00136 3.13873 D30 -0.91392 -0.00007 -0.01305 -0.00088 -0.01393 -0.92785 D31 1.25498 -0.00005 -0.01177 -0.00303 -0.01480 1.24018 D32 -2.98040 0.00005 -0.01195 -0.00162 -0.01358 -2.99398 D33 -2.98263 -0.00023 -0.01493 -0.00070 -0.01563 -2.99826 D34 -0.81373 -0.00022 -0.01364 -0.00286 -0.01650 -0.83023 D35 1.23407 -0.00012 -0.01383 -0.00145 -0.01528 1.21879 D36 1.18310 -0.00009 -0.01318 -0.00175 -0.01494 1.16816 D37 -2.93119 -0.00008 -0.01190 -0.00391 -0.01580 -2.94699 D38 -0.88339 0.00002 -0.01208 -0.00250 -0.01458 -0.89797 D39 1.17735 -0.00037 -0.01228 0.00013 -0.01215 1.16521 D40 -0.90689 -0.00023 -0.01171 -0.00004 -0.01175 -0.91863 D41 -3.00802 -0.00021 -0.01186 0.00034 -0.01152 -3.01954 D42 -3.05667 -0.00011 -0.01007 -0.00020 -0.01027 -3.06694 D43 1.14228 0.00003 -0.00950 -0.00038 -0.00987 1.13241 D44 -0.95886 0.00004 -0.00965 0.00001 -0.00964 -0.96850 D45 -0.94787 -0.00028 -0.01156 -0.00029 -0.01185 -0.95972 D46 -3.03212 -0.00014 -0.01098 -0.00046 -0.01145 -3.04356 D47 1.14994 -0.00013 -0.01114 -0.00008 -0.01122 1.13872 D48 -3.10670 0.00024 0.01233 -0.00126 0.01108 -3.09562 D49 0.03837 0.00020 0.00988 0.00201 0.01189 0.05026 D50 1.11551 0.00027 0.01126 0.00033 0.01158 1.12709 D51 -2.02261 0.00023 0.00880 0.00359 0.01240 -2.01021 D52 -0.99741 0.00008 0.01246 -0.00126 0.01120 -0.98621 D53 2.14766 0.00004 0.01001 0.00201 0.01202 2.15968 D54 1.12317 0.00006 0.00281 -0.00089 0.00193 1.12510 D55 -0.98039 0.00012 0.00267 -0.00000 0.00266 -0.97773 D56 -3.06805 0.00007 0.00298 -0.00112 0.00186 -3.06619 D57 -1.07309 -0.00005 0.00103 0.00134 0.00237 -1.07071 D58 3.10654 0.00000 0.00089 0.00223 0.00311 3.10965 D59 1.01887 -0.00004 0.00120 0.00111 0.00231 1.02118 D60 -3.12064 -0.00002 0.00187 -0.00018 0.00168 -3.11896 D61 1.05898 0.00004 0.00172 0.00070 0.00242 1.06140 D62 -1.02868 -0.00001 0.00203 -0.00042 0.00161 -1.02707 D63 1.92651 0.00020 0.00301 -0.00144 0.00157 1.92808 D64 -1.24539 0.00022 0.00020 0.00312 0.00333 -1.24207 D65 -2.17474 -0.00013 0.00426 -0.00462 -0.00036 -2.17510 D66 0.93654 -0.00011 0.00145 -0.00005 0.00140 0.93794 D67 -0.11061 -0.00006 0.00323 -0.00298 0.00025 -0.11036 D68 3.00068 -0.00004 0.00042 0.00159 0.00201 3.00268 D69 -0.00234 0.00011 0.00114 -0.00002 0.00112 -0.00122 D70 3.14070 -0.00001 -0.00097 0.00146 0.00049 3.14119 D71 3.13592 0.00015 0.00349 -0.00315 0.00034 3.13625 D72 -0.00423 0.00002 0.00139 -0.00168 -0.00029 -0.00452 D73 -3.14090 -0.00001 0.00054 -0.00129 -0.00075 3.14153 D74 0.00882 0.00003 0.00057 -0.00114 -0.00057 0.00824 D75 0.00394 -0.00004 -0.00176 0.00177 0.00001 0.00395 D76 -3.12952 -0.00001 -0.00173 0.00192 0.00019 -3.12934 D77 -3.13858 -0.00012 -0.00220 0.00186 -0.00033 -3.13891 D78 0.00313 -0.00009 -0.00167 0.00140 -0.00028 0.00285 D79 0.00160 0.00001 -0.00014 0.00042 0.00028 0.00188 D80 -3.13988 0.00003 0.00039 -0.00005 0.00034 -3.13954 D81 -0.00111 0.00003 0.00089 -0.00063 0.00026 -0.00085 D82 -3.14055 0.00001 0.00050 -0.00072 -0.00022 -3.14077 D83 3.13221 -0.00001 0.00086 -0.00079 0.00007 3.13227 D84 -0.00723 -0.00003 0.00047 -0.00088 -0.00041 -0.00764 D85 0.00313 -0.00005 -0.00098 -0.00017 -0.00115 0.00198 D86 -3.13212 -0.00004 -0.00098 0.00008 -0.00091 -3.13303 D87 3.13839 -0.00000 0.00005 -0.00022 -0.00016 3.13823 D88 0.00314 0.00000 0.00005 0.00003 0.00008 0.00322 D89 -3.03456 -0.00001 0.00244 -0.00248 -0.00004 -3.03460 D90 0.10695 -0.00000 0.00255 -0.00237 0.00018 0.10713 D91 0.11361 -0.00006 0.00136 -0.00243 -0.00106 0.11255 D92 -3.02806 -0.00005 0.00147 -0.00232 -0.00085 -3.02891 D93 3.14126 0.00002 0.00038 -0.00016 0.00021 3.14147 D94 0.00154 -0.00002 -0.00083 0.00084 0.00001 0.00155 D95 -0.00045 -0.00001 -0.00015 0.00031 0.00016 -0.00030 D96 -3.14017 -0.00004 -0.00136 0.00132 -0.00005 -3.14022 D97 -3.14147 -0.00003 -0.00074 0.00027 -0.00048 3.14124 D98 -0.00177 0.00000 0.00047 -0.00074 -0.00027 -0.00204 D99 -0.00200 -0.00002 -0.00036 0.00036 -0.00000 -0.00200 D100 3.13770 0.00002 0.00086 -0.00065 0.00020 3.13790 D101 -3.13659 0.00000 0.00008 0.00018 0.00027 -3.13632 D102 0.01253 0.00001 0.00000 0.00052 0.00053 0.01306 D103 0.00509 -0.00000 -0.00002 0.00008 0.00005 0.00514 D104 -3.12898 0.00000 -0.00010 0.00042 0.00031 -3.12866 D105 3.13786 -0.00001 0.00001 -0.00037 -0.00036 3.13750 D106 -0.00170 -0.00001 0.00000 -0.00039 -0.00038 -0.00208 D107 -0.00381 -0.00000 0.00012 -0.00027 -0.00015 -0.00397 D108 3.13981 -0.00000 0.00011 -0.00028 -0.00017 3.13964 D109 -0.00295 0.00000 -0.00007 0.00017 0.00010 -0.00285 D110 -3.14057 0.00000 -0.00010 0.00018 0.00008 -3.14049 D111 3.13124 0.00000 0.00001 -0.00017 -0.00016 3.13108 D112 -0.00638 -0.00000 -0.00002 -0.00016 -0.00017 -0.00656 D113 0.00043 0.00000 -0.00011 0.00021 0.00010 0.00052 D114 -3.13973 0.00000 0.00006 -0.00001 0.00004 -3.13969 D115 3.13996 0.00000 -0.00011 0.00022 0.00011 3.14007 D116 -0.00020 0.00000 0.00006 -0.00000 0.00006 -0.00013 D117 -0.00053 -0.00000 0.00008 -0.00023 -0.00015 -0.00069 D118 -3.14040 -0.00001 -0.00012 -0.00007 -0.00019 -3.14059 D119 3.13710 -0.00000 0.00010 -0.00024 -0.00014 3.13696 D120 -0.00277 -0.00000 -0.00009 -0.00008 -0.00017 -0.00294 D121 0.00179 0.00000 0.00002 0.00004 0.00006 0.00184 D122 -3.14153 0.00000 0.00021 -0.00012 0.00009 -3.14144 D123 -3.14124 0.00000 -0.00016 0.00027 0.00011 -3.14113 D124 -0.00137 0.00001 0.00004 0.00011 0.00014 -0.00122 Item Value Threshold Converged? Maximum Force 0.000749 0.000002 NO RMS Force 0.000171 0.000001 NO Maximum Displacement 0.078932 0.000006 NO RMS Displacement 0.020184 0.000004 NO Predicted change in Energy=-2.925462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755480 -1.697365 2.576205 2 9 0 -3.570705 -1.118257 1.736601 3 9 0 -6.995237 -1.097589 -1.446406 4 8 0 -0.859290 0.278496 -1.248133 5 7 0 -2.128309 2.036617 0.724049 6 7 0 1.548519 -1.022227 0.237318 7 7 0 -1.813966 2.736250 -0.386289 8 7 0 -3.512434 3.731565 0.710395 9 7 0 8.643343 0.945541 -1.680470 10 6 0 -1.553005 -0.212639 -0.129846 11 6 0 -0.886233 -1.563085 0.274765 12 6 0 -1.431977 0.803897 1.028426 13 6 0 -3.027672 -0.455567 -0.472511 14 6 0 -0.808299 -2.521505 -0.914667 15 6 0 0.479197 -1.382137 0.880416 16 6 0 -3.964069 -0.892589 0.464909 17 6 0 -3.501121 -0.248364 -1.769630 18 6 0 2.651193 -0.968032 1.059351 19 6 0 -5.298476 -1.115567 0.169745 20 6 0 -4.831731 -0.458441 -2.117110 21 6 0 -3.141974 2.640003 1.361237 22 6 0 2.406548 -1.302170 2.368380 23 6 0 -5.709162 -0.889103 -1.134918 24 6 0 3.945289 -0.566641 0.490698 25 6 0 -2.674489 3.740273 -0.351416 26 6 0 5.128303 -0.613273 1.243262 27 6 0 4.007892 -0.124011 -0.838363 28 6 0 6.337073 -0.224846 0.691082 29 6 0 5.211560 0.265991 -1.402580 30 6 0 6.385228 0.218517 -0.638450 31 6 0 7.629891 0.619182 -1.213208 32 1 0 -1.527990 -2.004551 1.043380 33 1 0 -0.374548 1.033154 1.183259 34 1 0 -1.851523 0.408013 1.953178 35 1 0 -0.154495 -2.114476 -1.687523 36 1 0 -1.800624 -2.685552 -1.342525 37 1 0 -0.409070 -3.486419 -0.591718 38 1 0 -1.053745 1.233399 -1.310332 39 1 0 -2.792193 0.080239 -2.521175 40 1 0 -5.988536 -1.453507 0.933569 41 1 0 -5.186514 -0.294555 -3.128317 42 1 0 -3.564659 2.260772 2.281245 43 1 0 3.090668 -1.331483 3.204480 44 1 0 -2.687932 4.502254 -1.118702 45 1 0 5.111983 -0.962775 2.270124 46 1 0 3.094519 -0.089320 -1.421445 47 1 0 7.245976 -0.265853 1.281619 48 1 0 5.248916 0.608553 -2.431183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444791 0.000000 3 F 8.752985 4.675402 0.000000 4 O 4.597507 4.267473 6.291484 0.000000 5 N 5.068466 3.613724 6.182323 2.931023 0.000000 6 N 2.560296 5.335121 8.708408 3.113838 4.807546 7 N 5.919068 4.738146 6.532056 2.773938 1.349499 8 N 7.153294 4.957547 6.332649 4.774797 2.188341 9 N 9.344658 12.849848 15.773217 9.535823 11.090566 10 C 3.854377 2.893939 5.668718 1.404642 2.473715 11 C 2.830173 3.088887 6.363886 2.389846 3.834379 12 C 3.665638 2.961477 6.378895 2.405563 1.448144 13 C 5.014875 2.369435 4.135485 2.417089 2.907162 14 C 3.912901 4.077892 6.370909 2.820249 5.020387 15 C 1.746826 4.147817 7.833404 3.013299 4.302490 16 C 5.232530 1.350134 3.589308 3.734381 3.466614 17 C 6.253361 3.613200 3.610333 2.743867 3.650231 18 C 2.535055 6.260451 9.967408 4.381987 5.655438 19 C 6.540636 2.332432 2.343345 4.864171 4.504829 20 C 7.401288 4.108119 2.353532 4.132612 4.648225 21 C 5.956430 3.801214 6.058060 4.194778 1.340746 22 C 1.710379 6.013361 10.148301 5.122828 5.866537 23 C 7.497820 3.587636 1.339582 4.989725 4.983784 24 C 3.975269 7.638502 11.123371 5.178974 6.612110 25 C 7.064246 5.363613 6.578205 4.010355 2.087434 26 C 4.698252 8.727607 12.427755 6.546264 7.742733 27 C 4.971207 8.065611 11.062839 4.900957 6.690471 28 C 6.072577 10.002767 13.530744 7.470044 8.762306 29 C 6.288255 9.428615 12.282800 6.072828 7.844192 30 C 6.760080 10.322230 13.469290 7.270375 8.811481 31 C 8.184349 11.712105 14.727391 8.496086 10.049107 32 H 2.767336 2.332113 6.075558 3.303104 4.097975 33 H 3.266955 3.892323 7.435640 2.591554 2.072074 34 H 3.408407 2.309110 6.346795 3.354056 2.059058 35 H 4.379659 4.938377 6.920111 2.533006 5.190684 36 H 4.781906 3.882089 5.432901 3.111366 5.164977 37 H 3.820029 4.585323 7.057946 3.848138 5.932196 38 H 5.193057 4.598823 6.383835 0.976483 2.436915 39 H 6.459810 4.491228 4.495329 2.322941 3.847029 40 H 6.945464 2.569662 2.608526 5.836850 5.208283 41 H 8.355641 5.191990 2.597146 4.752720 5.443134 42 H 5.866639 3.422647 6.078062 4.868772 2.130306 43 H 2.445752 6.824516 11.109047 6.166033 6.688375 44 H 7.996543 6.365704 7.072377 4.604434 3.128622 45 H 4.428592 8.700453 12.665526 7.040951 7.988024 46 H 4.902869 7.446957 10.140040 3.974662 6.033298 47 H 6.771390 10.859751 14.523982 8.508308 9.668996 48 H 7.112114 9.906462 12.401612 6.230468 8.149743 6 7 8 9 10 6 N 0.000000 7 N 5.081470 0.000000 8 N 6.959567 2.253478 0.000000 9 N 7.608322 10.688164 12.698074 0.000000 10 C 3.226405 2.971500 4.483538 10.378407 0.000000 11 C 2.494383 4.447692 5.926215 10.046341 1.559486 12 C 3.583843 2.425144 3.605646 10.434091 1.545829 13 C 4.665457 3.415877 4.377937 11.816720 1.533323 14 C 3.021505 5.379083 7.003860 10.096554 2.549783 15 C 1.298676 4.881009 6.489374 8.867329 2.553076 16 C 5.518807 4.303017 4.652637 12.920070 2.574742 17 C 5.488675 3.697032 4.689401 12.203334 2.546630 18 C 1.376432 5.979065 7.758755 6.861068 4.433970 19 C 6.847964 5.223743 5.193933 14.214281 3.864400 20 C 6.824132 4.723209 5.224125 13.555053 3.841834 21 C 6.056058 2.196979 1.323761 12.288893 3.589668 22 C 2.314305 6.458310 7.944920 7.768076 4.806898 23 C 7.387468 5.373657 5.438875 14.479570 4.329136 24 C 2.452808 6.696806 8.610487 5.391881 5.544513 25 C 6.392324 1.322792 1.352653 11.733297 4.114892 26 C 3.740858 7.878441 9.686274 4.830489 6.832701 27 C 2.830618 6.502268 8.591823 4.831201 5.606551 28 C 4.875651 8.738893 10.614441 3.508981 7.932679 29 C 4.215050 7.516185 9.622003 3.509437 6.899875 30 C 5.069534 8.580754 10.588891 2.591034 7.966186 31 C 6.463848 9.713506 11.727684 1.162725 9.283920 32 H 3.328604 4.959933 6.078810 10.935192 2.141970 33 H 2.969441 2.726893 4.165496 9.462081 2.159862 34 H 4.068174 3.300789 3.917797 11.119108 2.193926 35 H 2.792540 5.289291 7.155554 9.314812 2.828281 36 H 4.059472 5.505497 6.951558 11.062346 2.765358 37 H 3.254488 6.382597 7.964022 10.137743 3.498506 38 H 3.775559 1.921029 4.045902 9.708419 1.932313 39 H 5.259895 3.545287 4.928891 11.499001 2.709210 40 H 7.581422 6.059961 5.750292 15.055913 4.727001 41 H 7.564236 5.298923 5.809294 13.960625 4.711680 42 H 6.410952 3.225948 2.152563 12.901951 3.997233 43 H 3.358260 7.314062 8.686534 7.738202 5.825224 44 H 7.092686 2.102145 2.149270 11.889642 4.949355 45 H 4.102940 8.289034 9.942342 5.631995 7.123526 46 H 2.451923 5.757484 7.924376 5.650441 4.825237 47 H 5.841549 9.689019 11.491259 3.492002 8.911629 48 H 4.844923 7.654605 9.817534 3.492745 7.227491 11 12 13 14 15 11 C 0.000000 12 C 2.543314 0.000000 13 C 2.524040 2.526916 0.000000 14 C 1.529506 3.901651 3.064183 0.000000 15 C 1.504644 2.907445 3.871314 2.485583 0.000000 16 C 3.155756 3.099533 1.395200 3.809919 4.489422 17 C 3.570108 3.635619 1.396282 3.626212 4.914378 18 C 3.671927 4.451176 5.904129 4.275291 2.218348 19 C 4.436123 4.401306 2.450437 4.828488 5.827316 20 C 4.744287 4.800648 2.441176 4.678687 6.168009 21 C 4.892314 2.531035 3.599757 6.104665 5.433385 22 C 3.910717 4.578785 6.190166 4.753989 2.436209 23 C 5.069723 5.083366 2.795912 5.170271 6.526901 24 C 4.937928 5.575170 7.040050 5.328522 3.581998 25 C 5.631658 3.474206 4.212420 6.558184 6.140214 26 C 6.165612 6.715042 8.335987 6.598579 4.726203 27 C 5.221345 5.825640 7.052867 5.380473 4.121744 28 C 7.358013 7.844123 9.439579 7.675247 5.974102 29 C 6.583471 7.094767 8.322898 6.651834 5.506693 30 C 7.542030 8.014352 9.438465 7.702652 6.304780 31 C 8.916318 9.336835 10.737196 9.008668 7.714983 32 H 1.094310 2.810129 2.635588 2.149219 2.107785 33 H 2.797792 1.093018 3.463659 4.150305 2.579578 34 H 2.762984 1.089913 2.830736 4.230239 3.128531 35 H 2.165651 4.186316 3.533183 1.091072 2.744485 36 H 2.170638 4.234803 2.689870 1.093016 3.440630 37 H 2.162797 4.698724 4.007163 1.093041 2.717387 38 H 3.218837 2.407762 2.729640 3.783661 3.740363 39 H 3.761712 3.869565 2.130625 3.644966 4.940785 40 H 5.145826 5.085971 3.426319 5.602807 6.468345 41 H 5.628725 5.708035 3.426343 5.387794 7.025173 42 H 5.081516 2.870605 3.905128 6.378208 5.620132 43 H 4.944958 5.454299 7.191772 5.795297 3.496230 44 H 6.478904 4.457065 5.011284 7.273777 6.975187 45 H 6.349837 6.891035 8.604261 6.900889 4.854881 46 H 4.571159 5.223875 6.206113 4.626482 3.716161 47 H 8.296349 8.747305 10.424050 8.647716 6.869961 48 H 7.048277 7.526047 8.571503 6.984764 6.138384 16 17 18 19 20 16 C 0.000000 17 C 2.371183 0.000000 18 C 6.642345 6.809700 0.000000 19 C 1.384732 2.782751 8.000650 0.000000 20 C 2.758287 1.391186 8.145167 2.424742 0.000000 21 C 3.736100 4.274807 6.831532 4.491599 4.955253 22 C 6.661510 7.289320 1.372973 8.014750 8.557113 23 C 2.367447 2.385132 8.643875 1.386395 1.385661 24 C 7.916114 7.788414 1.469410 9.265610 9.156880 25 C 4.877788 4.313222 7.247158 5.544015 5.039898 26 C 9.129900 9.147547 2.509133 10.493924 10.512771 27 C 8.114270 7.567561 2.480790 9.413179 8.937895 28 C 10.325239 10.141288 3.778050 11.681232 11.518798 29 C 9.435147 8.735565 3.760239 10.716425 10.094704 30 C 10.467087 9.961799 4.270064 11.787362 11.334235 31 C 11.811919 11.178625 5.698351 13.117339 12.540747 32 H 2.739629 3.858816 4.305833 3.971158 4.826371 33 H 4.136324 4.487460 3.629766 5.467110 5.743151 34 H 2.892984 4.124476 4.792377 4.169343 5.118558 35 H 4.542997 3.832625 4.090420 5.559478 4.980315 36 H 3.340962 3.002331 5.342056 4.121502 3.840262 37 H 4.525752 4.629606 4.293426 5.486989 5.572738 38 H 4.017622 2.897623 4.918156 5.072081 4.217391 39 H 3.352072 1.084149 6.599204 3.866840 2.147827 40 H 2.152380 3.866121 8.654272 1.083427 3.411012 41 H 3.842303 2.165345 8.911778 3.400560 1.084098 42 H 3.660914 4.765437 7.110205 4.343296 5.324013 43 H 7.580712 8.328661 2.219642 8.923787 9.583628 44 H 5.765473 4.863471 7.948220 6.327318 5.495561 45 H 9.254104 9.540207 2.742533 10.621328 10.880240 46 H 7.350322 6.606738 2.668899 8.603920 7.965277 47 H 11.257217 11.171863 4.653439 12.622265 12.548285 48 H 9.773426 8.816751 4.627916 10.999313 10.141822 21 22 23 24 25 21 C 0.000000 22 C 6.880491 0.000000 23 C 5.027507 8.849207 0.000000 24 C 7.827497 2.536616 9.795664 0.000000 25 C 2.088616 7.657706 5.590549 7.942300 0.000000 26 C 8.887924 3.024635 11.098759 1.402871 9.076339 27 C 7.974873 3.773004 9.751638 1.402228 7.734599 28 C 9.925160 4.407152 12.201938 2.424378 9.900365 29 C 9.113515 4.954530 10.984901 2.425123 8.681322 30 C 10.031447 5.213771 12.155146 2.800848 9.724383 31 C 11.258088 6.618359 13.424283 4.229156 10.801118 32 H 4.927257 4.210648 4.844729 5.685933 6.021871 33 H 3.205041 3.820045 6.125939 4.658323 3.869555 34 H 2.645267 4.607416 5.108838 6.057378 4.134294 35 H 6.389447 4.865093 5.715001 4.893738 6.512576 36 H 6.121362 5.777963 4.306622 6.392653 6.560272 37 H 6.986833 4.632583 5.927233 5.353239 7.577265 38 H 3.671037 5.651164 5.119442 5.610187 3.135403 39 H 4.663460 7.269506 3.371949 7.408340 4.256472 40 H 5.004262 8.518158 2.162230 9.983163 6.293604 41 H 5.740024 9.427808 2.144829 9.826552 5.504661 42 H 1.081154 6.953953 5.117692 8.221900 3.148369 43 H 7.616828 1.080714 9.821562 2.946179 8.461923 44 H 3.134363 8.473772 6.180196 8.501969 1.081445 45 H 9.051734 2.728410 11.344466 2.164360 9.466799 46 H 7.354344 4.038203 8.844577 2.146610 7.006583 47 H 10.787022 5.067057 13.193320 3.407428 10.822730 48 H 9.429542 5.896246 11.135652 3.408505 8.770031 26 27 28 29 30 26 C 0.000000 27 C 2.414096 0.000000 28 C 1.384523 2.788272 0.000000 29 C 2.789358 1.385374 2.427164 0.000000 30 C 2.410928 2.410191 1.402336 1.401301 0.000000 31 C 3.716333 3.716413 2.451547 2.451312 1.428308 32 H 6.803076 6.141936 8.071598 7.520614 8.389852 33 H 5.744187 4.963040 6.846215 6.203201 7.048179 34 H 7.089779 6.512180 8.309423 7.821025 8.636927 35 H 6.225035 4.691320 7.167212 5.877276 7.022207 36 H 7.680538 6.368243 8.741439 7.608281 8.714213 37 H 6.502662 5.556632 7.602228 6.806582 7.738941 38 H 6.938930 5.261700 7.794635 6.340224 7.537886 39 H 8.796943 7.008190 9.682726 8.083677 9.369570 40 H 11.152847 10.238939 12.389070 11.569634 12.584790 41 H 11.207485 9.476818 12.140253 10.555204 11.847696 42 H 9.214398 8.530104 10.332048 9.724800 10.568617 43 H 2.917903 4.317854 4.252171 5.317434 5.293839 44 H 9.635404 8.143401 10.347537 8.968193 10.045062 45 H 1.084834 3.403709 2.130436 3.874085 3.387684 46 H 3.392855 1.084176 3.872376 2.146734 3.396559 47 H 2.146326 3.872936 1.084675 3.409785 2.159205 48 H 3.874138 2.147991 3.409865 1.084789 2.158060 31 32 33 34 35 31 C 0.000000 32 H 9.789942 0.000000 33 H 8.365731 3.252330 0.000000 34 H 9.998390 2.598628 1.779054 0.000000 35 H 8.264051 3.058824 4.265840 4.743159 0.000000 36 H 9.993628 2.496124 4.716148 4.520441 1.776201 37 H 9.048044 2.474158 4.855746 4.870704 1.774211 38 H 8.705873 4.031028 2.592181 3.459510 3.487003 39 H 10.517656 4.318636 4.525029 4.583899 3.531176 40 H 13.941529 4.495795 6.145136 4.649702 6.429855 41 H 12.990874 5.806199 6.596024 6.118608 5.541589 42 H 11.841620 4.886032 3.590185 2.544638 6.820787 43 H 6.627639 5.143479 4.656668 5.386729 5.922487 44 H 11.024729 6.954033 4.762922 5.186409 7.107951 45 H 4.579961 6.832236 5.938605 7.104219 6.687689 46 H 4.595099 5.577730 4.480944 6.008224 3.837727 47 H 2.674853 8.947755 7.731072 9.147108 8.185365 48 H 2.674438 8.051544 6.698344 8.347399 6.096291 36 37 38 39 40 36 H 0.000000 37 H 1.772434 0.000000 38 H 3.989616 4.817539 0.000000 39 H 3.165758 4.703523 2.412078 0.000000 40 H 4.923123 6.131042 6.050348 4.950176 0.000000 41 H 4.513332 6.280629 4.766497 2.498372 4.299457 42 H 6.380411 7.158342 4.501067 5.330540 4.635437 43 H 6.814212 5.594911 6.643666 8.329714 9.359694 44 H 7.245824 8.324050 3.659604 4.640260 7.111743 45 H 7.987699 6.711255 7.460499 9.301636 11.191457 46 H 5.541577 4.950137 4.355459 5.990955 9.482035 47 H 9.725330 8.513587 8.823341 10.739919 13.292252 48 H 7.856991 7.222549 6.431973 8.058949 11.910246 41 42 43 44 45 41 H 0.000000 42 H 6.198667 0.000000 43 H 10.473360 7.619058 0.000000 44 H 5.769822 4.165637 9.279795 0.000000 45 H 11.646833 9.256106 2.257140 10.108875 0.000000 46 H 8.457603 7.973550 4.789798 7.389922 4.296600 47 H 13.191481 11.146879 4.701016 11.277363 2.452910 48 H 10.497609 10.129951 6.338964 8.937397 4.958841 46 47 48 46 H 0.000000 47 H 4.957047 0.000000 48 H 2.479520 4.305547 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2756919 0.0625267 0.0596388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0444724734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.001602 0.000600 -0.002052 Rot= 1.000000 -0.000068 -0.000011 -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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1274 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2568 2082. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75126471 A.U. after 9 cycles NFock= 9 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 -0.000073754 -0.000000963 -0.000015530 2 9 0.000069190 -0.000009950 0.000085713 3 9 0.000157680 0.000040162 0.000054593 4 8 0.000022628 0.000030087 0.000072883 5 7 0.000003420 -0.000198468 0.000111537 6 7 -0.000117627 -0.000106282 0.000169101 7 7 -0.000287151 0.000099771 0.000020637 8 7 0.000383600 -0.000323808 -0.000083386 9 7 -0.000108514 -0.000027442 0.000025089 10 6 0.000072362 0.000108291 -0.000095644 11 6 0.000017892 -0.000108265 -0.000017448 12 6 0.000029959 0.000093794 0.000076695 13 6 -0.000051951 -0.000000102 0.000004526 14 6 -0.000015398 -0.000095979 -0.000096521 15 6 0.000028961 0.000097972 -0.000067069 16 6 -0.000071013 -0.000000178 -0.000071537 17 6 -0.000063138 0.000026512 -0.000052699 18 6 -0.000042302 0.000032348 0.000056310 19 6 0.000117414 0.000026935 0.000066590 20 6 0.000044880 -0.000020828 0.000057857 21 6 -0.000126800 -0.000032177 0.000224120 22 6 0.000111114 0.000004731 -0.000012971 23 6 -0.000228500 -0.000040472 -0.000143267 24 6 0.000111322 -0.000039691 0.000060601 25 6 0.000015239 0.000398510 -0.000281084 26 6 0.000038585 0.000052422 -0.000058905 27 6 0.000023367 0.000051549 -0.000192047 28 6 -0.000137494 -0.000053745 0.000069539 29 6 -0.000046210 -0.000049856 0.000133926 30 6 0.000002508 0.000034906 -0.000119048 31 6 0.000135080 0.000035524 -0.000006899 32 1 -0.000001129 -0.000017317 0.000030717 33 1 0.000013059 -0.000008189 0.000006400 34 1 -0.000039282 -0.000034267 -0.000008333 35 1 -0.000006417 0.000027397 0.000044597 36 1 0.000015314 -0.000006532 -0.000002732 37 1 -0.000004831 0.000000524 -0.000015676 38 1 -0.000034271 0.000039101 -0.000077179 39 1 0.000038763 0.000017157 0.000042036 40 1 -0.000017044 -0.000005925 -0.000007260 41 1 -0.000025486 0.000001795 -0.000004789 42 1 -0.000024788 -0.000046447 0.000029328 43 1 0.000045311 -0.000015380 -0.000015220 44 1 0.000003882 0.000022950 -0.000032456 45 1 -0.000009386 -0.000009987 0.000038703 46 1 -0.000008197 -0.000008842 0.000032045 47 1 0.000028918 0.000002513 -0.000000815 48 1 0.000010239 0.000016141 -0.000035029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398510 RMS 0.000092769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394427 RMS 0.000059018 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= -2.89D-05 DEPred=-2.93D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 4.2426D-01 1.9340D-01 Trust test= 9.89D-01 RLast= 6.45D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00350 0.00399 0.00671 0.00684 0.00847 Eigenvalues --- 0.01000 0.01153 0.01274 0.01495 0.01688 Eigenvalues --- 0.01697 0.01700 0.01719 0.01794 0.01807 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02475 0.02511 Eigenvalues --- 0.02567 0.02597 0.02894 0.03860 0.04760 Eigenvalues --- 0.04886 0.05175 0.05541 0.05611 0.05681 Eigenvalues --- 0.05841 0.06708 0.07464 0.09253 0.12790 Eigenvalues --- 0.14198 0.15968 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16040 0.16157 0.16854 Eigenvalues --- 0.17295 0.18886 0.19125 0.21855 0.22241 Eigenvalues --- 0.22528 0.22932 0.23303 0.23606 0.23780 Eigenvalues --- 0.24139 0.24492 0.24659 0.24825 0.24963 Eigenvalues --- 0.24999 0.25000 0.25000 0.25102 0.25276 Eigenvalues --- 0.26138 0.27525 0.28677 0.29285 0.29347 Eigenvalues --- 0.29996 0.31544 0.32532 0.33210 0.34356 Eigenvalues --- 0.34441 0.34457 0.34520 0.34757 0.34923 Eigenvalues --- 0.35312 0.35396 0.35408 0.35461 0.35483 Eigenvalues --- 0.35517 0.35606 0.35811 0.35821 0.35903 Eigenvalues --- 0.36000 0.39706 0.41076 0.41677 0.42385 Eigenvalues --- 0.42918 0.42973 0.44511 0.45430 0.46057 Eigenvalues --- 0.46664 0.46729 0.47360 0.47545 0.47642 Eigenvalues --- 0.47942 0.48132 0.48388 0.49310 0.51944 Eigenvalues --- 0.52922 0.53272 0.55403 0.56893 0.60085 Eigenvalues --- 0.61947 0.64698 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.15132911D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98547 0.13160 0.03134 -0.10959 -0.03969 RFO-DIIS coefs: 0.00087 Iteration 1 RMS(Cart)= 0.00714782 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30102 0.00003 -0.00034 0.00038 0.00005 3.30107 R2 3.23215 0.00011 -0.00017 0.00069 0.00052 3.23266 R3 2.55138 0.00010 -0.00018 0.00048 0.00029 2.55168 R4 2.53144 -0.00017 0.00025 -0.00066 -0.00040 2.53104 R5 2.65439 0.00002 0.00005 -0.00013 -0.00008 2.65431 R6 1.84529 0.00005 0.00001 0.00006 0.00007 1.84535 R7 2.55018 0.00026 -0.00027 0.00065 0.00037 2.55056 R8 2.73660 -0.00004 0.00014 -0.00026 -0.00012 2.73647 R9 2.53364 -0.00005 -0.00001 -0.00000 -0.00001 2.53363 R10 2.45414 -0.00016 0.00017 -0.00055 -0.00039 2.45376 R11 2.60108 0.00001 -0.00014 -0.00003 -0.00017 2.60091 R12 2.49972 -0.00005 0.00006 -0.00008 -0.00002 2.49969 R13 2.50155 0.00003 -0.00006 -0.00011 -0.00016 2.50138 R14 2.55614 -0.00003 -0.00007 -0.00015 -0.00022 2.55593 R15 2.19723 -0.00011 0.00001 -0.00017 -0.00016 2.19707 R16 2.94700 0.00017 -0.00074 0.00122 0.00048 2.94748 R17 2.92119 0.00000 -0.00026 0.00017 -0.00009 2.92110 R18 2.89756 0.00002 -0.00005 -0.00012 -0.00018 2.89738 R19 2.89035 0.00009 -0.00009 0.00024 0.00015 2.89050 R20 2.84337 0.00003 -0.00013 0.00019 0.00006 2.84342 R21 2.06795 0.00003 0.00006 0.00016 0.00022 2.06817 R22 2.06551 0.00001 0.00004 0.00001 0.00005 2.06556 R23 2.05964 0.00002 0.00002 0.00013 0.00015 2.05979 R24 2.63655 -0.00004 0.00011 -0.00027 -0.00016 2.63639 R25 2.63859 -0.00000 -0.00013 -0.00003 -0.00016 2.63843 R26 2.06183 -0.00003 0.00005 -0.00018 -0.00013 2.06170 R27 2.06550 -0.00001 -0.00001 0.00004 0.00003 2.06553 R28 2.06555 -0.00000 0.00003 -0.00001 0.00002 2.06557 R29 2.61677 -0.00006 0.00009 -0.00020 -0.00011 2.61665 R30 2.62896 0.00000 0.00007 -0.00005 0.00002 2.62899 R31 2.04874 0.00000 -0.00000 0.00003 0.00003 2.04877 R32 2.59454 -0.00006 0.00012 -0.00019 -0.00007 2.59447 R33 2.77678 0.00005 -0.00009 0.00019 0.00010 2.77688 R34 2.61991 0.00008 -0.00012 0.00026 0.00014 2.62005 R35 2.04738 0.00001 -0.00003 0.00002 -0.00001 2.04737 R36 2.61852 0.00000 -0.00010 0.00006 -0.00003 2.61849 R37 2.04865 0.00001 -0.00005 0.00005 -0.00000 2.04865 R38 2.04308 0.00005 -0.00005 0.00020 0.00015 2.04324 R39 2.04225 0.00002 -0.00005 0.00005 -0.00000 2.04225 R40 2.65104 -0.00005 0.00002 -0.00025 -0.00023 2.65081 R41 2.64983 0.00009 -0.00024 0.00022 -0.00002 2.64981 R42 2.04363 0.00004 -0.00007 0.00017 0.00010 2.04374 R43 2.61637 -0.00009 0.00009 -0.00023 -0.00015 2.61622 R44 2.05004 0.00004 -0.00003 0.00021 0.00018 2.05022 R45 2.61798 -0.00006 0.00013 -0.00016 -0.00003 2.61795 R46 2.04880 -0.00001 0.00005 -0.00002 0.00004 2.04883 R47 2.65003 0.00006 -0.00014 0.00010 -0.00003 2.65000 R48 2.04974 0.00002 -0.00003 0.00010 0.00007 2.04981 R49 2.64808 -0.00002 -0.00005 -0.00011 -0.00015 2.64792 R50 2.04995 0.00004 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Maximum Force 0.000394 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.030930 0.000006 NO RMS Displacement 0.007148 0.000004 NO Predicted change in Energy=-3.063348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750772 -1.697637 2.572151 2 9 0 -3.561704 -1.118443 1.738185 3 9 0 -7.000192 -1.098268 -1.430039 4 8 0 -0.863240 0.278730 -1.256846 5 7 0 -2.126362 2.036301 0.719987 6 7 0 1.549064 -1.023056 0.235263 7 7 0 -1.818345 2.735287 -0.392769 8 7 0 -3.508005 3.732594 0.713346 9 7 0 8.645428 0.945286 -1.673321 10 6 0 -1.553015 -0.212544 -0.136240 11 6 0 -0.885673 -1.563528 0.266605 12 6 0 -1.428413 0.803909 1.021661 13 6 0 -3.028874 -0.455568 -0.473236 14 6 0 -0.804694 -2.519143 -0.924983 15 6 0 0.478278 -1.382660 0.875677 16 6 0 -3.961020 -0.892838 0.468174 17 6 0 -3.507710 -0.248397 -1.768287 18 6 0 2.649899 -0.968222 1.059568 19 6 0 -5.296573 -1.116053 0.178701 20 6 0 -4.839701 -0.459083 -2.110115 21 6 0 -3.135876 2.640802 1.362673 22 6 0 2.402586 -1.302440 2.368035 23 6 0 -5.712951 -0.889868 -1.124281 24 6 0 3.945085 -0.567109 0.493066 25 6 0 -2.676621 3.741052 -0.353467 26 6 0 5.126224 -0.610056 1.248561 27 6 0 4.010273 -0.128129 -0.837069 28 6 0 6.335777 -0.221794 0.698174 29 6 0 5.214918 0.261709 -1.399274 30 6 0 6.386873 0.217904 -0.632447 31 6 0 7.632578 0.618602 -1.205194 32 1 0 -1.528445 -2.007212 1.033260 33 1 0 -0.370424 1.033289 1.172634 34 1 0 -1.844738 0.407527 1.947748 35 1 0 -0.149453 -2.109173 -1.694965 36 1 0 -1.795959 -2.682685 -1.355524 37 1 0 -0.405374 -3.484618 -0.603798 38 1 0 -1.059824 1.233158 -1.320179 39 1 0 -2.801640 0.080605 -2.522365 40 1 0 -5.983402 -1.454103 0.945375 41 1 0 -5.199020 -0.295222 -3.119721 42 1 0 -3.554137 2.262368 2.285122 43 1 0 3.085213 -1.332094 3.205340 44 1 0 -2.693727 4.502889 -1.120900 45 1 0 5.107719 -0.956533 2.276509 46 1 0 3.098031 -0.096326 -1.422117 47 1 0 7.243450 -0.259868 1.290862 48 1 0 5.254542 0.601475 -2.428768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430397 0.000000 3 F 8.743811 4.675601 0.000000 4 O 4.601335 4.266616 6.291924 0.000000 5 N 5.064653 3.612388 6.180806 2.931280 0.000000 6 N 2.559956 5.328022 8.710262 3.120937 4.806598 7 N 5.919623 4.736191 6.528677 2.773721 1.349697 8 N 7.147010 4.958402 6.334564 4.775523 2.187782 9 N 9.345302 12.841784 15.780391 9.541096 11.088269 10 C 3.853352 2.892915 5.668347 1.404599 2.473693 11 C 2.830456 3.086226 6.362579 2.390673 3.834532 12 C 3.662049 2.959692 6.377604 2.405582 1.448078 13 C 5.010274 2.369323 4.135202 2.417274 2.906497 14 C 3.914626 4.081118 6.376375 2.818094 5.020439 15 C 1.746851 4.139467 7.831010 3.017870 4.300894 16 C 5.222587 1.350288 3.589148 3.734235 3.465435 17 C 6.250950 3.613203 3.610280 2.744569 3.649586 18 C 2.535081 6.250368 9.966911 4.388941 5.652888 19 C 6.529719 2.332759 2.343220 4.864222 4.503395 20 C 7.396690 4.108217 2.353462 4.133362 4.647432 21 C 5.949027 3.801876 6.059111 4.195966 1.340740 22 C 1.710652 6.000276 10.142942 5.128886 5.862987 23 C 7.489715 3.588011 1.339368 4.990280 4.982711 24 C 3.975465 7.629297 11.125626 5.186292 6.609970 25 C 7.062975 5.364054 6.578092 4.011498 2.088364 26 C 4.698862 8.716553 12.428323 6.552914 7.738385 27 C 4.970964 8.059000 11.069016 4.908449 6.690849 28 C 6.073070 9.992284 13.533128 7.476527 8.758268 29 C 6.288072 9.422184 12.290622 6.079850 7.844414 30 C 6.760501 10.314063 13.475235 7.277204 8.809700 31 C 8.184898 11.704390 14.734862 8.502770 10.047542 32 H 2.767464 2.328297 6.069105 3.303425 4.099469 33 H 3.267061 3.890253 7.434465 2.591254 2.072255 34 H 3.399746 2.306616 6.344728 3.354004 2.059032 35 H 4.380417 4.940802 6.929989 2.530518 5.188942 36 H 4.783596 3.890468 5.440585 3.106393 5.165824 37 H 3.823170 4.587601 7.061796 3.846934 5.932517 38 H 5.197889 4.598154 6.382444 0.976519 2.438200 39 H 6.460331 4.490846 4.495637 2.323400 3.846244 40 H 6.932159 2.570183 2.608269 5.836827 5.206773 41 H 8.352497 5.192085 2.596946 4.753811 5.442480 42 H 5.856302 3.424775 6.080427 4.870450 2.130562 43 H 2.446255 6.810264 11.102108 6.172207 6.684578 44 H 7.996858 6.366092 7.072070 4.605723 3.129668 45 H 4.429405 8.687630 12.663337 7.047185 7.981964 46 H 4.901836 7.442063 10.147810 3.982417 6.035809 47 H 6.772278 10.848438 14.525411 8.514654 9.663937 48 H 7.111895 9.901909 12.412296 6.237372 8.151756 6 7 8 9 10 6 N 0.000000 7 N 5.085176 0.000000 8 N 6.958356 2.252346 0.000000 9 N 7.607591 10.692729 12.695322 0.000000 10 C 3.227668 2.970844 4.484183 10.378412 0.000000 11 C 2.494200 4.447973 5.926644 10.044866 1.559740 12 C 3.580725 2.425465 3.605130 10.429055 1.545781 13 C 4.667069 3.413710 4.379298 11.819134 1.533228 14 C 3.020700 5.377711 7.005443 10.092923 2.550000 15 C 1.298471 4.882717 6.487112 8.866739 2.553292 16 C 5.516541 4.300648 4.654026 12.918484 2.574219 17 C 5.494113 3.694371 4.691140 12.211988 2.546702 18 C 1.376344 5.982513 7.754825 6.861236 4.434579 19 C 6.846502 5.220869 5.195594 14.214728 3.863902 20 C 6.828996 4.720368 5.226424 13.565093 3.841779 21 C 6.053393 2.196905 1.323676 12.283776 3.590789 22 C 2.314146 6.460769 7.938806 7.769036 4.806875 23 C 7.389382 5.370737 5.441123 14.485589 4.328979 24 C 2.452604 6.701317 8.607236 5.392012 5.545345 25 C 6.395291 1.322779 1.352538 11.736572 4.115896 26 C 3.740777 7.881137 9.679617 4.831281 6.832857 27 C 2.829901 6.509173 8.592640 4.830756 5.607892 28 C 4.875339 8.742092 10.608367 3.510064 7.932803 29 C 4.214358 7.523192 9.622868 3.508672 6.901093 30 C 5.069250 8.586050 10.586444 2.591057 7.967015 31 C 6.463675 9.719070 11.725627 1.162640 9.284858 32 H 3.328127 4.960736 6.079998 10.933916 2.142234 33 H 2.965072 2.728325 4.164325 9.454777 2.159577 34 H 4.061657 3.301088 3.917432 11.110576 2.193763 35 H 2.791127 5.286749 7.155842 9.310215 2.827864 36 H 4.058836 5.502892 6.954648 11.058288 2.765370 37 H 3.253174 6.381869 7.965510 10.133358 3.498880 38 H 3.783675 1.921415 4.046726 9.715940 1.932615 39 H 5.267942 3.542512 4.930092 11.511035 2.708983 40 H 7.578134 6.057172 5.751805 15.053814 4.726488 41 H 7.571149 5.296151 5.811647 13.974966 4.711830 42 H 6.406137 3.226101 2.152714 12.893152 3.999084 43 H 3.358067 7.316752 8.679379 7.739754 5.825179 44 H 7.097642 2.102590 2.149618 11.896980 4.950362 45 H 4.103064 8.290051 9.932879 5.633246 7.123220 46 H 2.450517 5.766137 7.928464 5.649927 4.826926 47 H 5.841471 9.691321 11.483339 3.493469 8.911603 48 H 4.844247 7.663169 9.821354 3.490991 7.229187 11 12 13 14 15 11 C 0.000000 12 C 2.543508 0.000000 13 C 2.523540 2.526357 0.000000 14 C 1.529588 3.901426 3.067474 0.000000 15 C 1.504674 2.904800 3.870295 2.485958 0.000000 16 C 3.154079 3.098290 1.395118 3.814203 4.484791 17 C 3.570075 3.635194 1.396195 3.629565 4.915811 18 C 3.671981 4.446854 5.904301 4.275280 2.218448 19 C 4.434411 4.399943 2.450249 4.833607 5.822865 20 C 4.743726 4.800006 2.440999 4.682912 6.168375 21 C 4.892971 2.530987 3.601321 6.106783 5.430241 22 C 3.911115 4.574492 6.187954 4.755100 2.436499 23 C 5.068629 5.082442 2.795844 5.175446 6.524875 24 C 4.937647 5.570779 7.041469 5.327448 3.581936 25 C 5.632988 3.475026 4.213080 6.559023 6.141385 26 C 6.165732 6.709251 8.336311 6.598841 4.726454 27 C 5.220033 5.822617 7.056145 5.376671 4.120963 28 C 7.357706 7.838326 9.440527 7.674554 5.974062 29 C 6.582085 7.091456 8.326592 6.647843 5.505916 30 C 7.541333 8.009879 9.441144 7.700366 6.304580 31 C 8.915631 9.332458 10.740399 9.006194 7.714861 32 H 1.094428 2.812924 2.632189 2.149559 2.107566 33 H 2.798183 1.093045 3.463082 4.148296 2.577846 34 H 2.762445 1.089992 2.829889 4.230800 3.122580 35 H 2.165065 4.183521 3.538093 1.091005 2.744098 36 H 2.170815 4.235851 2.694172 1.093031 3.441000 37 H 2.163071 4.698956 4.009357 1.093050 2.718072 38 H 3.220196 2.409217 2.728785 3.781671 3.745670 39 H 3.761975 3.868985 2.130269 3.646658 4.944259 40 H 5.143885 5.084523 3.426188 5.608169 6.462451 41 H 5.628567 5.707593 3.426241 5.391920 7.026908 42 H 5.082578 2.870913 3.907892 6.381776 5.615437 43 H 4.945469 5.450118 7.189039 5.796554 3.496569 44 H 6.480405 4.458031 5.011795 7.274323 6.977652 45 H 6.350504 6.884390 8.603268 6.902749 4.855475 46 H 4.568846 5.222180 6.210346 4.620438 3.714514 47 H 8.296461 8.741013 10.424538 8.647944 6.870269 48 H 7.046595 7.523850 8.576504 6.979539 6.137495 16 17 18 19 20 16 C 0.000000 17 C 2.371192 0.000000 18 C 6.637747 6.814034 0.000000 19 C 1.384674 2.782736 7.996512 0.000000 20 C 2.758223 1.391199 8.148633 2.424669 0.000000 21 C 3.737325 4.276521 6.825841 4.492700 4.957071 22 C 6.653775 7.290525 1.372936 8.006558 8.556623 23 C 2.367527 2.385229 8.643645 1.386468 1.385644 24 C 7.912851 7.794835 1.469464 9.263283 9.163007 25 C 4.878290 4.313714 7.248844 5.544260 5.040422 26 C 9.125074 9.152977 2.509221 10.489773 10.517755 27 C 8.113565 7.576391 2.480646 9.414094 8.947190 28 C 10.321203 10.147826 3.778023 11.678233 11.525368 29 C 9.434944 8.745319 3.760047 10.718193 10.105454 30 C 10.465371 9.970473 4.270220 11.787294 11.343623 31 C 11.810848 11.188153 5.698618 13.118199 12.551416 32 H 2.734697 3.854813 4.305665 3.965252 4.820988 33 H 4.135046 4.487125 3.625077 5.465758 5.742652 34 H 2.891148 4.123666 4.783650 4.167252 5.117330 35 H 4.548262 3.840020 4.089694 5.566845 4.989346 36 H 3.349166 3.004367 5.342070 4.130676 3.844240 37 H 4.528694 4.631809 4.293452 5.490559 5.575492 38 H 4.016840 2.896196 4.926592 5.071043 4.216059 39 H 3.351876 1.084164 6.606782 3.866838 2.148233 40 H 2.152387 3.866101 8.647717 1.083421 3.410885 41 H 3.842236 2.165432 8.917674 3.400422 1.084097 42 H 3.663630 4.768251 7.101321 4.345897 5.327014 43 H 7.571950 8.329346 2.219513 8.914121 9.582300 44 H 5.765853 4.863784 7.952473 6.327423 5.495900 45 H 9.247495 9.543975 2.742620 10.614874 10.883065 46 H 7.351042 6.616553 2.668293 8.606499 7.975746 47 H 11.252450 11.177924 4.653598 12.618326 12.554238 48 H 9.775061 8.828113 4.627807 11.003400 10.154805 21 22 23 24 25 21 C 0.000000 22 C 6.872733 0.000000 23 C 5.029104 8.844684 0.000000 24 C 7.822206 2.536834 9.797839 0.000000 25 C 2.089641 7.657789 5.590963 7.945053 0.000000 26 C 8.879380 3.025033 11.099387 1.402750 9.076510 27 C 7.973285 3.773109 9.757244 1.402217 7.740735 28 C 9.917067 4.407520 12.204078 2.424194 9.901182 29 C 9.111761 4.954633 10.991818 2.424946 8.687688 30 C 10.026648 5.214296 12.160378 2.800955 9.728171 31 C 11.253569 6.619002 13.430755 4.229374 10.805310 32 H 4.929135 4.210859 4.838753 5.685529 6.023608 33 H 3.204362 3.817617 6.125108 4.652602 3.870337 34 H 2.645159 4.597867 5.107218 6.048807 4.135215 35 H 6.389846 4.865356 5.724064 4.891900 6.512398 36 H 6.125641 5.779078 4.313988 6.391599 6.560798 37 H 6.988806 4.634472 5.930768 5.351772 7.578360 38 H 3.672757 5.658662 5.118321 5.619424 3.136574 39 H 4.664744 7.274118 3.372267 7.418265 4.256597 40 H 5.005076 8.507159 2.162170 9.978287 6.293761 41 H 5.741833 9.429441 2.144647 9.835691 5.505103 42 H 1.081234 6.942426 5.120654 8.213144 3.149396 43 H 7.607974 1.080712 9.815747 2.946356 8.461717 44 H 3.135442 8.476256 6.180417 8.507855 1.081500 45 H 9.040618 2.728695 11.342695 2.164264 9.464673 46 H 7.355849 4.037773 8.851656 2.146407 7.015275 47 H 10.777266 5.067665 13.194626 3.407358 10.822153 48 H 9.430428 5.896428 11.145030 3.408427 8.778790 26 27 28 29 30 26 C 0.000000 27 C 2.414012 0.000000 28 C 1.384446 2.788138 0.000000 29 C 2.789062 1.385358 2.426806 0.000000 30 C 2.411004 2.410360 1.402318 1.401221 0.000000 31 C 3.716493 3.716749 2.451686 2.451555 1.428419 32 H 6.803163 6.140560 8.071307 7.519187 8.389158 33 H 5.737551 4.957651 6.839114 6.197265 7.041607 34 H 7.079453 6.505634 8.299295 7.814253 8.628602 35 H 6.224505 4.686559 7.165718 5.872391 7.019101 36 H 7.680734 6.364502 8.740640 7.604194 8.711773 37 H 6.503301 5.551430 7.601596 6.801134 7.735897 38 H 6.947161 5.271847 7.802918 6.349988 7.546986 39 H 8.806130 7.020395 9.693075 8.096872 9.381866 40 H 11.145768 10.237619 12.383129 11.569086 12.582084 41 H 11.215689 9.489441 12.150442 10.569778 11.860975 42 H 9.201845 8.525423 10.319877 9.719760 10.560100 43 H 2.918228 4.318141 4.252625 5.317737 5.294531 44 H 9.638889 8.152944 10.351985 8.978405 10.052710 45 H 1.084927 3.403676 2.130519 3.873885 3.387855 46 H 3.392640 1.084195 3.872257 2.147073 3.396881 47 H 2.146408 3.872839 1.084712 3.409373 2.158960 48 H 3.873889 2.148030 3.409487 1.084835 2.157793 31 32 33 34 35 31 C 0.000000 32 H 9.789276 0.000000 33 H 8.359071 3.256545 0.000000 34 H 9.990250 2.601402 1.779320 0.000000 35 H 8.260789 3.058633 4.259932 4.741005 0.000000 36 H 9.990916 2.496822 4.715103 4.523648 1.776266 37 H 9.044709 2.474667 4.854731 4.871442 1.774258 38 H 8.714858 4.032155 2.594096 3.460794 3.484310 39 H 10.530778 4.315377 4.524537 4.583061 3.537487 40 H 13.939726 4.490022 6.143638 4.647469 6.437040 41 H 13.005783 5.800973 6.595801 6.117541 5.551439 42 H 11.833295 4.888752 3.589470 2.544858 6.822268 43 H 6.628466 5.143886 4.654929 5.377010 5.922829 44 H 11.033012 6.955552 4.764048 5.187424 7.107901 45 H 4.580199 6.832882 5.931946 7.092630 6.688725 46 H 4.595683 5.575360 4.476488 6.003400 3.830423 47 H 2.674589 8.947945 7.723815 9.136305 8.184749 48 H 2.674413 8.049832 6.693041 8.342138 6.090093 36 37 38 39 40 36 H 0.000000 37 H 1.772546 0.000000 38 H 3.984591 4.816525 0.000000 39 H 3.163650 4.704658 2.409887 0.000000 40 H 4.933379 6.134927 6.049440 4.950167 0.000000 41 H 4.515882 6.283404 4.765212 2.499102 4.299217 42 H 6.387413 7.161593 4.503229 5.332755 4.637716 43 H 6.815528 5.597061 6.651479 8.334109 9.346770 44 H 7.245240 8.324916 3.660669 4.640296 7.111766 45 H 7.989496 6.714282 7.467898 9.309287 11.181792 46 H 5.535776 4.942066 4.366425 6.003996 9.482668 47 H 9.725447 8.514298 8.831253 10.749906 13.285149 48 H 7.851568 7.215353 6.441987 8.073545 11.912247 41 42 43 44 45 41 H 0.000000 42 H 6.201551 0.000000 43 H 10.474255 7.605782 0.000000 44 H 5.770065 4.166680 9.282216 0.000000 45 H 11.652704 9.240625 2.257057 10.109908 0.000000 46 H 8.471273 7.972352 4.789640 7.401890 4.296352 47 H 13.201120 11.132750 4.701684 11.280423 2.453200 48 H 10.514677 10.127791 6.339389 8.950225 4.958687 46 47 48 46 H 0.000000 47 H 4.956966 0.000000 48 H 2.480083 4.305034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760191 0.0625265 0.0596292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1854749922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000430 -0.000326 0.001135 Rot= 1.000000 0.000062 -0.000035 0.000032 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2530 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 1451 729. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75126680 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000033198 -0.000009622 0.000037044 2 9 -0.000061667 -0.000011843 0.000009232 3 9 0.000018777 0.000000133 0.000000141 4 8 0.000093404 -0.000082269 0.000046679 5 7 -0.000090081 -0.000002530 -0.000220072 6 7 -0.000043484 0.000057666 -0.000054378 7 7 0.000144510 -0.000015907 -0.000022905 8 7 -0.000106829 0.000076960 0.000098814 9 7 0.000106905 0.000016108 0.000038763 10 6 -0.000045886 0.000088585 -0.000022124 11 6 0.000017903 -0.000098918 0.000044859 12 6 0.000079933 0.000044737 0.000049090 13 6 0.000004157 -0.000020402 -0.000030973 14 6 0.000000131 -0.000000723 -0.000026463 15 6 -0.000017487 -0.000039069 0.000000606 16 6 -0.000077674 -0.000018715 -0.000002367 17 6 -0.000039822 0.000000551 -0.000036761 18 6 0.000024784 -0.000048046 0.000034405 19 6 0.000064613 -0.000006715 0.000076661 20 6 0.000023759 0.000019268 -0.000011749 21 6 0.000027615 0.000122405 0.000058051 22 6 -0.000015479 0.000009178 -0.000031515 23 6 -0.000031287 0.000013159 -0.000021382 24 6 0.000000143 -0.000012325 0.000044448 25 6 -0.000017679 -0.000185383 0.000109182 26 6 0.000039036 -0.000010214 0.000080488 27 6 0.000048552 0.000035492 -0.000135754 28 6 0.000025391 -0.000029572 0.000083845 29 6 -0.000048162 0.000020297 -0.000086725 30 6 0.000057126 0.000003304 0.000046957 31 6 -0.000222220 -0.000021697 -0.000092035 32 1 0.000064900 0.000041083 -0.000048932 33 1 -0.000013975 0.000021338 0.000030743 34 1 -0.000000380 0.000020329 -0.000045631 35 1 0.000002724 -0.000013222 -0.000023122 36 1 0.000013009 0.000014112 0.000007812 37 1 -0.000018145 0.000017246 0.000001057 38 1 -0.000048366 0.000021575 0.000042416 39 1 -0.000013721 0.000003315 -0.000005835 40 1 -0.000016210 -0.000006473 0.000007252 41 1 -0.000008517 0.000004267 -0.000018778 42 1 0.000005052 -0.000002249 -0.000021255 43 1 0.000010373 -0.000012263 0.000008094 44 1 0.000007765 -0.000025547 0.000014410 45 1 0.000010052 0.000017878 -0.000016368 46 1 0.000041558 0.000009861 0.000000852 47 1 -0.000010027 -0.000010640 0.000020604 48 1 -0.000018273 0.000005497 -0.000017380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222220 RMS 0.000054138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179678 RMS 0.000039987 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.09D-06 DEPred=-3.06D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 4.2426D-01 6.7689D-02 Trust test= 6.82D-01 RLast= 2.26D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00357 0.00418 0.00470 0.00676 0.00794 Eigenvalues --- 0.00993 0.01142 0.01275 0.01497 0.01668 Eigenvalues --- 0.01697 0.01703 0.01752 0.01794 0.01954 Eigenvalues --- 0.01990 0.02075 0.02077 0.02138 0.02145 Eigenvalues --- 0.02170 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02244 0.02269 Eigenvalues --- 0.02272 0.02282 0.02400 0.02510 0.02536 Eigenvalues --- 0.02563 0.02723 0.02898 0.03858 0.04836 Eigenvalues --- 0.04888 0.05368 0.05576 0.05627 0.05706 Eigenvalues --- 0.05836 0.06707 0.07485 0.09293 0.12766 Eigenvalues --- 0.14031 0.15947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16017 0.16083 0.16203 0.16797 Eigenvalues --- 0.17280 0.18750 0.19055 0.21859 0.22193 Eigenvalues --- 0.22465 0.23050 0.23290 0.23626 0.24022 Eigenvalues --- 0.24117 0.24483 0.24730 0.24928 0.24988 Eigenvalues --- 0.24999 0.25000 0.25075 0.25172 0.25820 Eigenvalues --- 0.27165 0.27620 0.28933 0.29352 0.30047 Eigenvalues --- 0.30581 0.31938 0.33099 0.33460 0.34434 Eigenvalues --- 0.34442 0.34488 0.34626 0.34791 0.35095 Eigenvalues --- 0.35311 0.35398 0.35407 0.35478 0.35483 Eigenvalues --- 0.35556 0.35632 0.35804 0.35859 0.35991 Eigenvalues --- 0.36206 0.39761 0.41257 0.41705 0.42369 Eigenvalues --- 0.42954 0.42988 0.44897 0.45653 0.46395 Eigenvalues --- 0.46686 0.46775 0.47439 0.47625 0.47789 Eigenvalues --- 0.47863 0.48178 0.48748 0.50408 0.52461 Eigenvalues --- 0.52824 0.53312 0.55680 0.56783 0.60294 Eigenvalues --- 0.62514 0.65265 1.26619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.32206131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45912 0.08691 -0.22926 -0.21365 -0.04148 RFO-DIIS coefs: -0.03617 -0.02548 Iteration 1 RMS(Cart)= 0.00429800 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00001025 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 3.30107 0.00003 -0.00033 0.00014 -0.00018 3.30089 R2 3.23266 -0.00002 0.00040 -0.00029 0.00010 3.23277 R3 2.55168 -0.00001 0.00014 -0.00016 -0.00002 2.55165 R4 2.53104 -0.00002 -0.00017 0.00014 -0.00003 2.53101 R5 2.65431 -0.00007 -0.00009 0.00009 -0.00000 2.65430 R6 1.84535 0.00003 0.00007 0.00001 0.00009 1.84544 R7 2.55056 -0.00011 0.00000 -0.00003 -0.00003 2.55053 R8 2.73647 -0.00000 0.00014 -0.00008 0.00006 2.73653 R9 2.53363 0.00009 0.00001 -0.00000 0.00001 2.53364 R10 2.45376 0.00005 -0.00025 0.00026 0.00000 2.45376 R11 2.60091 0.00006 -0.00042 0.00037 -0.00005 2.60086 R12 2.49969 -0.00000 0.00010 -0.00010 -0.00001 2.49969 R13 2.50138 -0.00008 -0.00028 0.00019 -0.00009 2.50129 R14 2.55593 0.00005 -0.00042 0.00035 -0.00007 2.55586 R15 2.19707 0.00008 -0.00019 0.00016 -0.00003 2.19704 R16 2.94748 0.00008 -0.00032 0.00044 0.00011 2.94759 R17 2.92110 0.00005 -0.00017 0.00015 -0.00002 2.92108 R18 2.89738 0.00014 -0.00057 0.00074 0.00016 2.89754 R19 2.89050 0.00001 -0.00028 0.00031 0.00004 2.89054 R20 2.84342 0.00001 -0.00004 0.00009 0.00005 2.84347 R21 2.06817 -0.00009 0.00037 -0.00041 -0.00005 2.06812 R22 2.06556 -0.00001 0.00005 -0.00003 0.00002 2.06558 R23 2.05979 -0.00005 0.00023 -0.00023 0.00000 2.05979 R24 2.63639 0.00012 -0.00012 0.00028 0.00016 2.63655 R25 2.63843 0.00007 -0.00043 0.00037 -0.00006 2.63836 R26 2.06170 0.00001 -0.00014 0.00011 -0.00003 2.06167 R27 2.06553 -0.00002 0.00015 -0.00015 -0.00001 2.06552 R28 2.06557 -0.00002 0.00007 -0.00009 -0.00002 2.06555 R29 2.61665 -0.00004 0.00002 -0.00008 -0.00006 2.61659 R30 2.62899 -0.00002 0.00011 -0.00005 0.00005 2.62904 R31 2.04877 -0.00000 0.00005 -0.00005 0.00001 2.04878 R32 2.59447 -0.00001 0.00008 -0.00007 0.00001 2.59448 R33 2.77688 0.00004 -0.00004 0.00012 0.00008 2.77697 R34 2.62005 0.00004 -0.00004 0.00010 0.00006 2.62010 R35 2.04737 0.00002 -0.00007 0.00009 0.00001 2.04738 R36 2.61849 0.00001 -0.00015 0.00008 -0.00007 2.61842 R37 2.04865 0.00002 -0.00010 0.00011 0.00001 2.04866 R38 2.04324 -0.00002 0.00010 -0.00009 0.00001 2.04325 R39 2.04225 0.00001 -0.00011 0.00011 0.00000 2.04225 R40 2.65081 0.00006 -0.00029 0.00029 -0.00000 2.65081 R41 2.64981 0.00014 -0.00050 0.00059 0.00009 2.64989 R42 2.04374 -0.00002 0.00002 -0.00003 -0.00001 2.04373 R43 2.61622 -0.00004 0.00002 -0.00011 -0.00009 2.61614 R44 2.05022 -0.00002 0.00017 -0.00013 0.00003 2.05025 R45 2.61795 -0.00007 0.00020 -0.00024 -0.00004 2.61791 R46 2.04883 -0.00004 0.00015 -0.00018 -0.00003 2.04880 R47 2.65000 0.00010 -0.00035 0.00042 0.00008 2.65007 R48 2.04981 0.00000 0.00002 0.00001 0.00003 2.04984 R49 2.64792 0.00005 -0.00028 0.00025 -0.00003 2.64790 R50 2.05004 0.00002 -0.00001 0.00006 0.00004 2.05008 R51 2.69932 -0.00008 0.00040 -0.00041 -0.00001 2.69931 A1 1.56389 0.00000 -0.00010 0.00015 0.00004 1.56393 A2 1.86997 -0.00011 -0.00001 -0.00058 -0.00058 1.86939 A3 2.09729 -0.00002 0.00035 -0.00023 0.00012 2.09741 A4 1.91085 0.00007 -0.00040 0.00052 0.00011 1.91096 A5 2.27413 -0.00005 0.00012 -0.00027 -0.00016 2.27397 A6 1.95544 -0.00002 0.00022 -0.00017 0.00005 1.95549 A7 1.79384 -0.00013 0.00028 -0.00042 -0.00014 1.79369 A8 1.79186 -0.00014 0.00018 -0.00017 0.00001 1.79187 A9 1.87433 -0.00005 -0.00000 -0.00027 -0.00028 1.87405 A10 1.90503 -0.00003 -0.00004 -0.00047 -0.00051 1.90452 A11 1.93135 0.00001 0.00018 -0.00003 0.00014 1.93150 A12 1.91942 0.00005 0.00077 -0.00035 0.00042 1.91984 A13 1.90850 0.00001 -0.00076 0.00087 0.00012 1.90862 A14 1.92459 0.00001 -0.00014 0.00023 0.00009 1.92469 A15 1.94183 -0.00003 -0.00079 0.00064 -0.00015 1.94168 A16 1.96955 0.00002 0.00010 -0.00008 0.00001 1.96957 A17 1.85541 0.00000 0.00042 -0.00032 0.00010 1.85551 A18 1.92032 -0.00000 0.00020 -0.00003 0.00016 1.92048 A19 1.90025 0.00001 0.00009 -0.00007 0.00002 1.90027 A20 1.87293 -0.00000 0.00002 -0.00018 -0.00015 1.87278 A21 1.94413 -0.00001 0.00027 -0.00039 -0.00012 1.94401 A22 1.89305 -0.00000 0.00033 -0.00023 0.00011 1.89315 A23 1.87800 -0.00002 -0.00013 -0.00003 -0.00016 1.87784 A24 1.89598 0.00002 -0.00043 0.00048 0.00005 1.89603 A25 1.94606 0.00001 -0.00023 0.00028 0.00005 1.94610 A26 1.90569 -0.00000 0.00021 -0.00013 0.00008 1.90576 A27 2.14661 0.00011 -0.00043 0.00035 -0.00008 2.14652 A28 2.10654 -0.00006 0.00015 -0.00008 0.00006 2.10660 A29 2.03004 -0.00005 0.00028 -0.00026 0.00002 2.03006 A30 1.92499 0.00004 -0.00075 0.00074 -0.00002 1.92497 A31 1.93085 -0.00002 -0.00009 0.00001 -0.00009 1.93076 A32 1.92012 -0.00002 0.00027 -0.00025 0.00002 1.92015 A33 1.89959 -0.00001 0.00014 -0.00013 0.00000 1.89959 A34 1.89641 -0.00000 0.00019 -0.00014 0.00005 1.89646 A35 1.89115 0.00001 0.00026 -0.00024 0.00002 1.89117 A36 1.98262 0.00000 0.00008 -0.00009 -0.00001 1.98261 A37 2.10929 0.00003 0.00016 -0.00005 0.00010 2.10939 A38 2.19097 -0.00003 -0.00020 0.00012 -0.00008 2.19088 A39 2.08225 0.00007 -0.00019 0.00028 0.00009 2.08234 A40 2.04309 -0.00009 0.00040 -0.00042 -0.00002 2.04307 A41 2.15784 0.00001 -0.00021 0.00014 -0.00007 2.15778 A42 2.13388 0.00003 -0.00017 0.00018 0.00001 2.13389 A43 2.05650 0.00000 -0.00027 0.00026 -0.00001 2.05649 A44 2.09278 -0.00003 0.00044 -0.00044 -0.00001 2.09277 A45 2.00095 -0.00000 -0.00009 0.00008 -0.00001 2.00094 A46 2.07711 0.00007 -0.00050 0.00056 0.00006 2.07717 A47 2.20512 -0.00007 0.00059 -0.00064 -0.00005 2.20507 A48 2.04860 0.00000 0.00010 -0.00007 0.00003 2.04863 A49 2.11043 0.00001 0.00004 0.00001 0.00004 2.11047 A50 2.12416 -0.00001 -0.00014 0.00006 -0.00007 2.12408 A51 2.06651 -0.00001 0.00012 -0.00014 -0.00002 2.06649 A52 2.12148 0.00000 0.00003 -0.00002 0.00001 2.12149 A53 2.09519 0.00000 -0.00015 0.00016 0.00001 2.09520 A54 1.92668 0.00003 0.00019 -0.00026 -0.00007 1.92661 A55 2.14411 -0.00002 0.00021 -0.00007 0.00014 2.14425 A56 2.21235 -0.00001 -0.00039 0.00032 -0.00007 2.21229 A57 1.92186 0.00003 -0.00010 0.00003 -0.00007 1.92179 A58 2.10730 -0.00001 0.00016 -0.00009 0.00007 2.10737 A59 2.25401 -0.00001 -0.00006 0.00007 0.00001 2.25402 A60 2.06893 -0.00000 -0.00006 0.00001 -0.00006 2.06887 A61 2.08477 -0.00001 0.00019 -0.00015 0.00003 2.08480 A62 2.12949 0.00001 -0.00012 0.00015 0.00002 2.12951 A63 2.12488 -0.00008 0.00065 -0.00069 -0.00005 2.12484 A64 2.08533 0.00006 -0.00046 0.00050 0.00004 2.08537 A65 2.07297 0.00002 -0.00018 0.00019 0.00001 2.07298 A66 2.00150 0.00017 -0.00024 0.00033 0.00009 2.00160 A67 2.12326 -0.00010 0.00025 -0.00035 -0.00010 2.12315 A68 2.15841 -0.00007 -0.00001 0.00002 0.00001 2.15842 A69 2.10941 -0.00002 0.00012 -0.00015 -0.00003 2.10938 A70 2.10100 0.00002 -0.00016 0.00022 0.00006 2.10106 A71 2.07275 -0.00000 0.00004 -0.00007 -0.00003 2.07272 A72 2.11003 0.00001 -0.00014 0.00013 -0.00001 2.11002 A73 2.07367 0.00002 -0.00040 0.00040 -0.00000 2.07366 A74 2.09949 -0.00003 0.00054 -0.00053 0.00002 2.09950 A75 2.09093 -0.00003 0.00034 -0.00030 0.00004 2.09097 A76 2.09903 -0.00001 0.00030 -0.00031 -0.00002 2.09901 A77 2.09322 0.00004 -0.00064 0.00061 -0.00002 2.09320 A78 2.09024 -0.00005 0.00056 -0.00055 0.00001 2.09025 A79 2.10019 0.00001 0.00000 -0.00003 -0.00002 2.10017 A80 2.09276 0.00005 -0.00057 0.00058 0.00001 2.09277 A81 2.09278 0.00007 -0.00070 0.00067 -0.00002 2.09276 A82 2.09462 0.00000 0.00027 -0.00018 0.00010 2.09472 A83 2.09578 -0.00007 0.00042 -0.00050 -0.00007 2.09570 A84 3.14356 -0.00018 0.00068 -0.00707 -0.00639 3.13717 A85 3.14150 -0.00001 0.00009 -0.00053 -0.00044 3.14106 D1 0.00661 -0.00000 -0.00005 0.00009 0.00004 0.00665 D2 3.12278 0.00000 0.00125 -0.00087 0.00037 3.12315 D3 -0.00427 -0.00001 0.00029 -0.00044 -0.00015 -0.00441 D4 3.13176 0.00001 0.00033 0.00012 0.00045 3.13221 D5 -2.80709 -0.00001 -0.00359 0.00066 -0.00292 -2.81002 D6 -0.72684 -0.00000 -0.00269 -0.00017 -0.00286 -0.72970 D7 1.39419 -0.00000 -0.00277 -0.00021 -0.00298 1.39121 D8 3.10151 -0.00001 0.00064 0.00037 0.00100 3.10252 D9 0.00131 -0.00004 -0.00070 0.00004 -0.00066 0.00064 D10 -0.98970 0.00000 0.00274 0.00051 0.00325 -0.98645 D11 1.09608 0.00002 0.00259 0.00072 0.00330 1.09938 D12 -3.12765 0.00000 0.00294 0.00042 0.00337 -3.12428 D13 2.10073 0.00004 0.00438 0.00094 0.00531 2.10604 D14 -2.09668 0.00005 0.00423 0.00115 0.00537 -2.09131 D15 -0.03722 0.00003 0.00458 0.00085 0.00544 -0.03178 D16 -0.00650 0.00003 0.00082 -0.00033 0.00049 -0.00601 D17 -3.13951 0.00001 -0.00014 0.00030 0.00016 -3.13935 D18 -3.10117 -0.00000 -0.00070 -0.00071 -0.00141 -3.10258 D19 0.04901 -0.00002 -0.00166 -0.00008 -0.00174 0.04726 D20 -0.00696 0.00001 -0.00021 0.00030 0.00009 -0.00687 D21 -3.12172 0.00001 -0.00159 0.00131 -0.00027 -3.12200 D22 0.00362 -0.00001 0.00045 -0.00066 -0.00021 0.00341 D23 -3.13388 -0.00001 -0.00012 -0.00027 -0.00038 -3.13426 D24 0.00431 0.00004 0.00038 0.00027 0.00065 0.00496 D25 3.14121 0.00001 0.00006 0.00024 0.00030 3.14151 D26 0.00846 -0.00000 -0.00054 0.00046 -0.00008 0.00838 D27 3.14106 0.00001 0.00047 -0.00021 0.00027 3.14132 D28 -0.00806 -0.00002 0.00009 -0.00046 -0.00037 -0.00843 D29 3.13833 0.00000 0.00041 -0.00042 -0.00001 3.13832 D30 -0.92199 -0.00003 -0.00099 -0.00049 -0.00148 -0.92348 D31 1.24640 -0.00003 -0.00127 -0.00011 -0.00137 1.24502 D32 -2.98835 -0.00002 -0.00092 -0.00056 -0.00149 -2.98984 D33 -2.99299 0.00001 -0.00137 0.00042 -0.00095 -2.99394 D34 -0.82460 0.00001 -0.00165 0.00081 -0.00084 -0.82544 D35 1.22384 0.00002 -0.00131 0.00035 -0.00095 1.22289 D36 1.17449 -0.00003 -0.00121 -0.00020 -0.00141 1.17309 D37 -2.94030 -0.00004 -0.00149 0.00019 -0.00130 -2.94160 D38 -0.89186 -0.00003 -0.00114 -0.00027 -0.00141 -0.89327 D39 1.16549 0.00003 0.00044 0.00035 0.00079 1.16628 D40 -0.91854 0.00003 0.00013 0.00056 0.00070 -0.91785 D41 -3.01941 0.00001 0.00030 0.00024 0.00054 -3.01887 D42 -3.06567 -0.00002 0.00086 -0.00046 0.00040 -3.06527 D43 1.13348 -0.00002 0.00056 -0.00025 0.00031 1.13379 D44 -0.96739 -0.00004 0.00072 -0.00057 0.00015 -0.96724 D45 -0.95963 0.00003 0.00033 0.00055 0.00088 -0.95875 D46 -3.04367 0.00003 0.00002 0.00076 0.00079 -3.04288 D47 1.13865 0.00001 0.00019 0.00044 0.00063 1.13928 D48 -3.09573 0.00000 -0.00054 0.00088 0.00034 -3.09539 D49 0.05021 -0.00001 0.00055 -0.00040 0.00014 0.05035 D50 1.12629 0.00004 -0.00018 0.00070 0.00052 1.12681 D51 -2.01096 0.00004 0.00091 -0.00058 0.00033 -2.01063 D52 -0.98627 -0.00003 -0.00056 0.00042 -0.00014 -0.98641 D53 2.15966 -0.00003 0.00053 -0.00086 -0.00033 2.15933 D54 1.12543 0.00001 0.00016 0.00047 0.00062 1.12606 D55 -0.97714 0.00000 0.00054 0.00015 0.00068 -0.97645 D56 -3.06604 0.00002 0.00009 0.00060 0.00069 -3.06534 D57 -1.07054 -0.00000 0.00046 0.00013 0.00060 -1.06994 D58 3.11008 -0.00000 0.00084 -0.00019 0.00066 3.11073 D59 1.02118 0.00001 0.00040 0.00026 0.00066 1.02184 D60 -3.11858 -0.00000 0.00027 0.00041 0.00068 -3.11791 D61 1.06203 -0.00000 0.00065 0.00008 0.00074 1.06277 D62 -1.02687 0.00001 0.00021 0.00054 0.00075 -1.02612 D63 1.92531 0.00001 -0.00206 -0.00011 -0.00216 1.92314 D64 -1.24492 0.00001 -0.00059 -0.00119 -0.00178 -1.24670 D65 -2.17773 -0.00001 -0.00287 0.00064 -0.00223 -2.17995 D66 0.93523 -0.00001 -0.00140 -0.00044 -0.00184 0.93339 D67 -0.11277 -0.00000 -0.00264 0.00044 -0.00220 -0.11497 D68 3.00019 -0.00000 -0.00117 -0.00065 -0.00182 2.99837 D69 -0.00124 -0.00000 -0.00022 -0.00006 -0.00028 -0.00152 D70 3.14117 -0.00001 0.00034 -0.00063 -0.00029 3.14088 D71 3.13618 0.00001 -0.00126 0.00117 -0.00009 3.13609 D72 -0.00459 0.00000 -0.00070 0.00060 -0.00010 -0.00469 D73 3.14124 0.00001 -0.00041 0.00061 0.00020 3.14143 D74 0.00799 0.00000 -0.00034 0.00056 0.00022 0.00820 D75 0.00371 0.00000 0.00061 -0.00059 0.00001 0.00372 D76 -3.12954 -0.00000 0.00068 -0.00064 0.00004 -3.12951 D77 -3.13866 -0.00001 0.00083 -0.00076 0.00007 -3.13859 D78 0.00296 -0.00000 0.00058 -0.00057 0.00000 0.00297 D79 0.00213 -0.00000 0.00028 -0.00020 0.00008 0.00221 D80 -3.13943 0.00000 0.00003 -0.00002 0.00001 -3.13942 D81 -0.00049 -0.00000 -0.00011 0.00020 0.00009 -0.00041 D82 -3.14085 0.00000 -0.00030 0.00029 -0.00000 -3.14085 D83 3.13259 0.00000 -0.00018 0.00025 0.00007 3.13265 D84 -0.00777 0.00000 -0.00037 0.00035 -0.00003 -0.00779 D85 0.00141 0.00001 -0.00048 0.00071 0.00023 0.00164 D86 -3.13402 -0.00000 -0.00052 0.00009 -0.00043 -3.13444 D87 3.13856 0.00001 0.00013 0.00029 0.00042 3.13898 D88 0.00313 -0.00001 0.00009 -0.00033 -0.00024 0.00289 D89 -3.03717 -0.00003 -0.00277 -0.00114 -0.00392 -3.04109 D90 0.10486 -0.00003 -0.00264 -0.00119 -0.00383 0.10103 D91 0.10904 -0.00002 -0.00341 -0.00071 -0.00411 0.10493 D92 -3.03211 -0.00002 -0.00327 -0.00076 -0.00403 -3.03614 D93 -3.14142 -0.00000 0.00010 -0.00007 0.00003 -3.14139 D94 0.00142 0.00000 0.00027 -0.00024 0.00003 0.00146 D95 0.00014 -0.00000 0.00036 -0.00026 0.00010 0.00024 D96 -3.14020 -0.00000 0.00052 -0.00042 0.00010 -3.14010 D97 3.14065 0.00000 -0.00018 0.00007 -0.00011 3.14054 D98 -0.00220 0.00000 -0.00035 0.00024 -0.00011 -0.00232 D99 -0.00216 0.00000 0.00000 -0.00003 -0.00002 -0.00218 D100 3.13817 -0.00000 -0.00017 0.00014 -0.00002 3.13815 D101 -3.13620 -0.00000 0.00004 -0.00017 -0.00013 -3.13634 D102 0.01311 -0.00001 0.00004 -0.00040 -0.00036 0.01275 D103 0.00495 -0.00000 -0.00009 -0.00012 -0.00022 0.00474 D104 -3.12891 -0.00001 -0.00009 -0.00035 -0.00045 -3.12936 D105 3.13732 0.00000 -0.00013 0.00021 0.00008 3.13740 D106 -0.00227 0.00000 -0.00014 0.00017 0.00003 -0.00224 D107 -0.00385 0.00000 -0.00000 0.00016 0.00016 -0.00369 D108 3.13975 0.00000 -0.00001 0.00012 0.00011 3.13986 D109 -0.00270 0.00000 0.00013 0.00000 0.00014 -0.00256 D110 -3.14047 -0.00000 0.00004 -0.00006 -0.00002 -3.14049 D111 3.13129 0.00001 0.00013 0.00023 0.00036 3.13166 D112 -0.00648 0.00000 0.00004 0.00017 0.00021 -0.00628 D113 0.00051 -0.00000 0.00006 -0.00008 -0.00003 0.00048 D114 -3.13970 -0.00000 -0.00002 -0.00003 -0.00006 -3.13976 D115 3.14007 0.00000 0.00006 -0.00004 0.00002 3.14009 D116 -0.00014 0.00000 -0.00002 0.00001 -0.00001 -0.00015 D117 -0.00073 0.00000 -0.00008 0.00008 -0.00000 -0.00073 D118 -3.14077 -0.00000 -0.00010 0.00001 -0.00009 -3.14086 D119 3.13706 0.00000 0.00001 0.00014 0.00015 3.13721 D120 -0.00298 0.00000 -0.00001 0.00007 0.00006 -0.00292 D121 0.00182 -0.00000 -0.00001 -0.00004 -0.00005 0.00177 D122 -3.14133 0.00000 0.00001 0.00003 0.00004 -3.14129 D123 -3.14115 -0.00000 0.00007 -0.00009 -0.00002 -3.14118 D124 -0.00111 0.00000 0.00009 -0.00002 0.00006 -0.00105 Item Value Threshold Converged? Maximum Force 0.000180 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.024368 0.000006 NO RMS Displacement 0.004296 0.000004 NO Predicted change in Energy=-1.640791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751346 -1.694442 2.572507 2 9 0 -3.563264 -1.120494 1.736744 3 9 0 -6.998840 -1.098668 -1.434514 4 8 0 -0.862492 0.281378 -1.254242 5 7 0 -2.129517 2.035920 0.722510 6 7 0 1.549741 -1.022788 0.234916 7 7 0 -1.824568 2.734123 -0.391563 8 7 0 -3.510251 3.732845 0.719401 9 7 0 8.650291 0.938705 -1.670127 10 6 0 -1.553194 -0.211599 -0.134959 11 6 0 -0.885105 -1.562603 0.266811 12 6 0 -1.430211 0.804148 1.023719 13 6 0 -3.028650 -0.455229 -0.473665 14 6 0 -0.804162 -2.517255 -0.925576 15 6 0 0.478913 -1.381538 0.875740 16 6 0 -3.961476 -0.893809 0.466590 17 6 0 -3.506405 -0.247126 -1.768930 18 6 0 2.650597 -0.967110 1.059091 19 6 0 -5.296644 -1.117259 0.175686 20 6 0 -4.838016 -0.458115 -2.112165 21 6 0 -3.136457 2.641424 1.368295 22 6 0 2.403240 -1.299544 2.368010 23 6 0 -5.711947 -0.890064 -1.127498 24 6 0 3.945977 -0.567252 0.492031 25 6 0 -2.682551 3.740053 -0.350235 26 6 0 5.126299 -0.605135 1.249070 27 6 0 4.012153 -0.134602 -0.840177 28 6 0 6.336001 -0.218325 0.698106 29 6 0 5.216989 0.253780 -1.402929 30 6 0 6.388137 0.214936 -0.634627 31 6 0 7.633984 0.614241 -1.208025 32 1 0 -1.527361 -2.007153 1.033364 33 1 0 -0.372541 1.034597 1.175377 34 1 0 -1.846658 0.406756 1.949318 35 1 0 -0.148872 -2.106694 -1.695177 36 1 0 -1.795452 -2.680257 -1.356255 37 1 0 -0.404999 -3.483049 -0.605188 38 1 0 -1.062130 1.235201 -1.317845 39 1 0 -2.799797 0.082851 -2.522081 40 1 0 -5.984084 -1.456318 0.941377 41 1 0 -5.196503 -0.293513 -3.121953 42 1 0 -3.551946 2.263860 2.292361 43 1 0 3.085953 -1.328592 3.205268 44 1 0 -2.701914 4.501282 -1.118209 45 1 0 5.107022 -0.946277 2.278807 46 1 0 3.100534 -0.106622 -1.426359 47 1 0 7.243052 -0.252431 1.292014 48 1 0 5.257374 0.588579 -2.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432130 0.000000 3 F 8.745087 4.675525 0.000000 4 O 4.599168 4.266780 6.292201 0.000000 5 N 5.063344 3.612097 6.179701 2.931096 0.000000 6 N 2.559860 5.329901 8.710395 3.120466 4.809405 7 N 5.918887 4.734007 6.523122 2.772321 1.349682 8 N 7.144974 4.959102 6.336649 4.776873 2.187691 9 N 9.344878 12.845933 15.782957 9.544532 11.096525 10 C 3.852285 2.893050 5.668403 1.404596 2.473610 11 C 2.830474 3.086859 6.362979 2.390477 3.834787 12 C 3.660722 2.960163 6.377558 2.405141 1.448108 13 C 5.010308 2.369451 4.135172 2.417464 2.906046 14 C 3.915765 4.080629 6.375378 2.818469 5.020374 15 C 1.746753 4.141094 7.831608 3.016866 4.301907 16 C 5.223656 1.350277 3.589115 3.734438 3.464806 17 C 6.250699 3.613274 3.610272 2.744903 3.649027 18 C 2.535073 6.252584 9.967297 4.387713 5.655171 19 C 6.531161 2.332706 2.343195 4.864420 4.502471 20 C 7.397001 4.108265 2.353440 4.133723 4.646672 21 C 5.946837 3.803938 6.063170 4.197432 1.340746 22 C 1.710707 6.002477 10.143897 5.126893 5.863350 23 C 7.490741 3.588010 1.339354 4.990546 4.981738 24 C 3.975501 7.631782 11.125781 5.185656 6.613717 25 C 7.061714 5.362467 6.574134 4.011518 2.088228 26 C 4.698754 8.718482 12.428363 6.551191 7.739464 27 C 4.971155 8.062223 11.069085 4.909853 6.698751 28 C 6.072946 9.994404 13.532962 7.475271 8.760548 29 C 6.288213 9.425445 12.290508 6.081362 7.852685 30 C 6.760536 10.316838 13.475033 7.277359 8.815227 31 C 8.184934 11.707234 14.734480 8.503119 10.053561 32 H 2.767536 2.329336 6.070654 3.303417 4.099471 33 H 3.265386 3.891049 7.434392 2.590452 2.072366 34 H 3.398973 2.307469 6.345203 3.353670 2.058942 35 H 4.381036 4.940521 6.928645 2.531119 5.189356 36 H 4.784682 3.889044 5.439007 3.106783 5.164803 37 H 3.825441 4.587042 7.060581 3.847270 5.932602 38 H 5.196763 4.597334 6.380053 0.976565 2.437933 39 H 6.459428 4.490937 4.495638 2.323785 3.845924 40 H 6.934212 2.570166 2.608160 5.837039 5.205892 41 H 8.352627 5.192138 2.596949 4.754208 5.441743 42 H 5.853628 3.429678 6.089111 4.872555 2.130655 43 H 2.446349 6.812632 11.103310 6.170045 6.684696 44 H 7.995835 6.363728 7.065625 4.605384 3.129520 45 H 4.429213 8.688961 12.663486 7.044478 7.980166 46 H 4.902121 7.445761 10.147984 3.985693 6.046616 47 H 6.772098 10.850243 14.525204 8.512827 9.664675 48 H 7.112103 9.905556 12.412117 6.240117 8.162400 6 7 8 9 10 6 N 0.000000 7 N 5.088498 0.000000 8 N 6.960911 2.252379 0.000000 9 N 7.608841 10.704248 12.704166 0.000000 10 C 3.228473 2.969304 4.485381 10.382247 0.000000 11 C 2.494171 4.447236 5.927732 10.046494 1.559800 12 C 3.583297 2.425560 3.605058 10.435106 1.545770 13 C 4.667534 3.410062 4.381246 11.822531 1.533313 14 C 3.020105 5.376185 7.006612 10.093795 2.549935 15 C 1.298472 4.883722 6.488049 8.867716 2.553376 16 C 5.517591 4.297056 4.655475 12.922087 2.574314 17 C 5.493783 3.689656 4.693824 12.214795 2.546793 18 C 1.376317 5.985869 7.756353 6.861275 4.434908 19 C 6.847292 5.216342 5.197147 14.217982 3.863953 20 C 6.828695 4.715053 5.229233 13.567643 3.841896 21 C 6.055695 2.196985 1.323626 12.290593 3.592525 22 C 2.314118 6.462204 7.938024 7.768008 4.806439 23 C 7.389580 5.365449 5.443325 14.488365 4.329049 24 C 2.452666 6.706639 8.610335 5.391975 5.546215 25 C 6.398386 1.322776 1.352501 11.748318 4.115501 26 C 3.740951 7.883963 9.679288 4.829459 6.832718 27 C 2.829872 6.519060 8.600930 4.832508 5.610379 28 C 4.875448 8.746383 10.609471 3.507590 7.933060 29 C 4.214365 7.533823 9.631869 3.511137 6.903601 30 C 5.069333 8.593829 10.591844 2.591032 7.968459 31 C 6.463742 9.727523 11.731778 1.162625 9.286427 32 H 3.327920 4.959682 6.080955 10.934878 2.142349 33 H 2.968580 2.729848 4.163373 9.461374 2.159613 34 H 4.064270 3.301038 3.917028 11.116173 2.193786 35 H 2.790233 5.285913 7.157463 9.311303 2.828035 36 H 4.058244 5.499726 6.955341 11.059338 2.764873 37 H 3.252641 6.380756 7.966572 10.133325 3.498836 38 H 3.785690 1.919916 4.047455 9.723330 1.932251 39 H 5.267062 3.538279 4.932992 11.513593 2.709072 40 H 7.579284 6.052941 5.752959 15.057258 4.726585 41 H 7.570483 5.290705 5.814724 13.977120 4.711957 42 H 6.407990 3.226210 2.152640 12.897750 4.001849 43 H 3.358044 7.318201 8.677995 7.737698 5.824644 44 H 7.100905 2.102523 2.149585 11.910883 4.949504 45 H 4.103364 8.289943 9.928913 5.630452 7.122113 46 H 2.450338 5.779037 7.940294 5.652604 4.830727 47 H 5.841635 9.694105 11.482327 3.489041 8.911334 48 H 4.844212 7.676521 9.833710 3.495432 7.232559 11 12 13 14 15 11 C 0.000000 12 C 2.543927 0.000000 13 C 2.523761 2.526500 0.000000 14 C 1.529607 3.901718 3.066679 0.000000 15 C 1.504700 2.905834 3.870651 2.486136 0.000000 16 C 3.154561 3.098508 1.395205 3.813441 4.485792 17 C 3.570145 3.635196 1.396161 3.628614 4.915681 18 C 3.671989 4.448775 5.904677 4.275186 2.218463 19 C 4.434897 4.400030 2.450252 4.832717 5.823828 20 C 4.743936 4.800022 2.441003 4.681882 6.168469 21 C 4.894456 2.530927 3.604678 6.108470 5.431181 22 C 3.911195 4.574712 6.188168 4.755834 2.436520 23 C 5.069005 5.082455 2.795828 5.174444 6.525431 24 C 4.937692 5.573763 7.042056 5.326908 3.582015 25 C 5.632914 3.475002 4.211344 6.558449 6.142357 26 C 6.165919 6.710043 8.336275 6.599671 4.726561 27 C 5.219937 5.828781 7.057623 5.374125 4.121045 28 C 7.357816 7.839995 9.440649 7.674852 5.974119 29 C 6.582008 7.097661 8.328073 6.645357 5.505993 30 C 7.541371 8.013978 9.441976 7.699265 6.304670 31 C 8.915641 9.336829 10.741267 9.004907 7.714937 32 H 1.094404 2.812996 2.633149 2.149573 2.107457 33 H 2.798868 1.093056 3.463212 4.149211 2.579237 34 H 2.762931 1.089992 2.830366 4.231034 3.123914 35 H 2.165057 4.184164 3.537308 1.090986 2.744008 36 H 2.170767 4.235417 2.692673 1.093028 3.441106 37 H 2.163099 4.699411 4.008558 1.093041 2.718603 38 H 3.220277 2.409193 2.727159 3.781712 3.746191 39 H 3.761846 3.868945 2.130237 3.645810 4.943638 40 H 5.144504 5.084707 3.426238 5.607378 6.463762 41 H 5.628718 5.707575 3.426246 5.390896 7.026784 42 H 5.084950 2.870884 3.913846 6.384708 5.616366 43 H 4.945563 5.450089 7.189276 5.797395 3.496593 44 H 6.479952 4.458013 5.008911 7.273130 6.978614 45 H 6.350871 6.882924 8.602697 6.904936 4.855661 46 H 4.568591 5.230682 6.212572 4.616123 3.714562 47 H 8.296657 8.741500 10.424328 8.648976 6.870353 48 H 7.046435 7.531691 8.578509 6.975951 6.137566 16 17 18 19 20 16 C 0.000000 17 C 2.371252 0.000000 18 C 6.638971 6.813571 0.000000 19 C 1.384640 2.782735 7.997598 0.000000 20 C 2.758284 1.391228 8.148329 2.424680 0.000000 21 C 3.740535 4.280510 6.826940 4.496267 4.961456 22 C 6.655045 7.290114 1.372941 8.007979 8.556621 23 C 2.367547 2.385208 8.644029 1.386500 1.385607 24 C 7.914234 7.794384 1.469508 9.264374 9.162548 25 C 4.876016 4.311500 7.251624 5.541079 5.037365 26 C 9.125966 9.152053 2.509227 10.490575 10.516990 27 C 8.115589 7.576540 2.480751 9.415481 8.946961 28 C 10.322204 10.146923 3.777988 11.679016 11.524486 29 C 9.436963 8.745425 3.760117 10.719526 10.105094 30 C 10.466922 9.970060 4.270259 11.788360 11.342954 31 C 11.812418 11.187709 5.698652 13.119218 12.550625 32 H 2.735997 3.855795 4.305541 3.966738 4.822272 33 H 4.135406 4.486965 3.627632 5.465954 5.742524 34 H 2.891782 4.124038 4.785949 4.167828 5.117799 35 H 4.547557 3.838809 4.089214 5.565848 4.987962 36 H 3.347509 3.002962 5.341921 4.128940 3.842721 37 H 4.527847 4.630790 4.293768 5.489528 5.574302 38 H 4.015358 2.894003 4.927914 5.069103 4.213737 39 H 3.351943 1.084167 6.605604 3.866841 2.148258 40 H 2.152390 3.866109 8.649329 1.083429 3.410865 41 H 3.842302 2.165469 8.916941 3.400442 1.084102 42 H 3.670426 4.775061 7.101526 4.353877 5.335070 43 H 7.573351 8.328949 2.219523 8.915770 9.582386 44 H 5.762386 4.859838 7.955710 6.322561 5.490582 45 H 9.247947 9.542751 2.742657 10.615489 10.882220 46 H 7.353564 6.617306 2.668397 8.608166 7.975867 47 H 11.253183 11.176772 4.653565 12.618957 12.553204 48 H 9.777440 8.828624 4.627898 11.004901 10.154608 21 22 23 24 25 21 C 0.000000 22 C 6.871601 0.000000 23 C 5.033243 8.845479 0.000000 24 C 7.824596 2.536846 9.798090 0.000000 25 C 2.089584 7.658437 5.587429 7.949822 0.000000 26 C 8.878485 3.024777 11.099406 1.402748 9.078357 27 C 7.980369 3.773348 9.757632 1.402263 7.750616 28 C 9.917397 4.407291 12.203979 2.424134 9.904648 29 C 9.119242 4.954793 10.992082 2.424961 8.698562 30 C 10.030823 5.214295 12.160426 2.800949 9.735743 31 C 11.258298 6.619009 13.430684 4.229362 10.813759 32 H 4.930582 4.210893 4.840244 5.685402 6.023221 33 H 3.202864 3.817794 6.125096 4.656445 3.870804 34 H 2.644790 4.598738 5.107739 6.052024 4.134916 35 H 6.391803 4.865620 5.722783 4.890966 6.512515 36 H 6.127133 5.779753 4.312313 6.391007 6.558918 37 H 6.990327 4.636142 5.929593 5.351333 7.577958 38 H 3.673642 5.658555 5.116031 5.621888 3.136291 39 H 4.668475 7.272936 3.372246 7.417073 4.255090 40 H 5.008266 8.509234 2.162162 9.979903 6.290521 41 H 5.746301 9.429098 2.144622 9.834672 5.502003 42 H 1.081242 6.940304 5.129159 8.214331 3.149334 43 H 7.606174 1.080714 9.816731 2.946343 8.462175 44 H 3.135379 8.477376 6.174706 8.513364 1.081494 45 H 9.036347 2.728221 11.342669 2.164313 9.463138 46 H 7.366268 4.038133 8.852283 2.146433 7.028444 47 H 10.775640 5.067345 13.194415 3.407314 10.823793 48 H 9.440780 5.896676 11.145377 3.408462 8.792977 26 27 28 29 30 26 C 0.000000 27 C 2.414058 0.000000 28 C 1.384399 2.788116 0.000000 29 C 2.789096 1.385337 2.426812 0.000000 30 C 2.411030 2.410337 1.402359 1.401208 0.000000 31 C 3.716541 3.716683 2.451788 2.451486 1.428414 32 H 6.803189 6.140263 8.071231 7.518883 8.388980 33 H 5.738588 4.965383 6.841209 6.204851 7.046611 34 H 7.080706 6.511530 8.301335 7.820234 8.632810 35 H 6.225006 4.683407 7.165704 5.869388 7.017636 36 H 7.681438 6.361995 8.740826 7.601650 8.710569 37 H 6.505069 5.547842 7.602504 6.797575 7.734510 38 H 6.947844 5.277582 7.804431 6.355923 7.550775 39 H 8.804425 7.019882 9.691394 8.096331 9.380728 40 H 11.147188 10.239415 12.384518 11.570836 12.583668 41 H 11.214419 9.488472 12.148957 10.568604 11.859561 42 H 9.199539 8.531179 10.318643 9.725729 10.562698 43 H 2.917724 4.318459 4.252219 5.317960 5.294496 44 H 9.641599 8.163787 10.356525 8.990626 10.061592 45 H 1.084945 3.403765 2.130473 3.873939 3.387885 46 H 3.392663 1.084178 3.872218 2.147049 3.396847 47 H 2.146366 3.872832 1.084726 3.409383 2.158994 48 H 3.873946 2.148016 3.409529 1.084858 2.157807 31 32 33 34 35 31 C 0.000000 32 H 9.789064 0.000000 33 H 8.364314 3.256689 0.000000 34 H 9.994720 2.601515 1.779379 0.000000 35 H 8.259155 3.058607 4.261199 4.741545 0.000000 36 H 9.989492 2.497042 4.715292 4.523172 1.776252 37 H 9.043033 2.474433 4.855986 4.871803 1.774269 38 H 8.718947 4.032057 2.594596 3.460659 3.484921 39 H 10.529620 4.316063 4.524222 4.583318 3.536280 40 H 13.941266 4.491576 6.144007 4.648148 6.436156 41 H 13.004174 5.802225 6.595569 6.117976 5.549945 42 H 11.836341 4.891378 3.587110 2.544509 6.825183 43 H 6.628449 5.143956 4.654708 5.377685 5.923167 44 H 11.043004 6.954751 4.764915 5.187131 7.107479 45 H 4.580256 6.833127 5.930180 7.091750 6.690556 46 H 4.595593 5.574915 4.487055 6.011111 3.825074 47 H 2.674723 8.947966 7.724461 9.137253 8.185484 48 H 2.674332 8.049433 6.702446 8.349502 6.085878 36 37 38 39 40 36 H 0.000000 37 H 1.772551 0.000000 38 H 3.983723 4.816802 0.000000 39 H 3.162692 4.703741 2.407816 0.000000 40 H 4.931711 6.133979 6.047643 4.950179 0.000000 41 H 4.514574 6.282178 4.762858 2.499140 4.299191 42 H 6.390772 7.164220 4.504544 5.338669 4.645447 43 H 6.816349 5.598929 6.651179 8.332872 9.349176 44 H 7.242433 8.323975 3.660059 4.637129 7.106864 45 H 7.991528 6.718260 7.466806 9.307277 11.183089 46 H 5.531654 4.935924 4.374933 6.004200 9.484626 47 H 9.726368 8.516393 8.831787 10.747955 13.286437 48 H 7.847883 7.210086 6.449817 8.073507 11.914085 41 42 43 44 45 41 H 0.000000 42 H 6.209631 0.000000 43 H 10.473977 7.602685 0.000000 44 H 5.764375 4.166605 9.283280 0.000000 45 H 11.651478 9.234874 2.255929 10.109159 0.000000 46 H 8.470584 7.981451 4.790135 7.415938 4.296425 47 H 13.199520 11.129438 4.701078 11.283143 2.453122 48 H 10.513556 10.136547 6.339751 8.966099 4.958764 46 47 48 46 H 0.000000 47 H 4.956941 0.000000 48 H 2.480058 4.305080 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760535 0.0624875 0.0596231 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0538034778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000069 -0.000169 -0.000033 Rot= 1.000000 -0.000055 0.000021 0.000024 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 4.00D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1448 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 3491 3064. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75126751 A.U. after 7 cycles NFock= 7 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 0.000062165 -0.000009039 0.000086946 2 9 -0.000037274 -0.000002080 -0.000006428 3 9 0.000005349 -0.000002923 -0.000008675 4 8 0.000041763 -0.000099584 -0.000002981 5 7 -0.000029755 -0.000022970 -0.000135871 6 7 -0.000033795 0.000041293 -0.000084795 7 7 0.000036352 -0.000014732 0.000019037 8 7 -0.000153388 0.000101147 0.000052732 9 7 0.000024106 0.000062870 -0.000206308 10 6 -0.000007100 0.000079111 -0.000053251 11 6 -0.000003127 -0.000078783 0.000066282 12 6 0.000047198 -0.000007943 0.000078016 13 6 0.000008749 -0.000032400 0.000069623 14 6 0.000003174 0.000012270 0.000000656 15 6 -0.000029192 -0.000000212 -0.000053318 16 6 -0.000029986 0.000001647 -0.000034331 17 6 -0.000044705 -0.000005184 -0.000048915 18 6 0.000048554 -0.000026940 0.000040479 19 6 0.000038318 -0.000013500 0.000054594 20 6 0.000046469 0.000032287 -0.000024418 21 6 0.000038339 0.000076473 0.000033245 22 6 -0.000046029 -0.000011248 -0.000041143 23 6 -0.000028963 0.000004079 0.000015279 24 6 -0.000042479 0.000002091 0.000014370 25 6 0.000045668 -0.000091563 0.000079545 26 6 0.000018652 -0.000018027 0.000075079 27 6 0.000023630 0.000015538 -0.000088273 28 6 0.000128372 -0.000005343 0.000062964 29 6 -0.000061145 0.000010368 -0.000068308 30 6 -0.000089448 0.000045099 -0.000207271 31 6 -0.000003857 -0.000114092 0.000417772 32 1 0.000027054 0.000037485 -0.000044141 33 1 -0.000010101 0.000002980 0.000027191 34 1 0.000006499 0.000020065 -0.000031847 35 1 0.000008110 -0.000013489 -0.000033059 36 1 0.000018948 0.000007401 0.000008320 37 1 -0.000010512 0.000015429 0.000001393 38 1 -0.000016610 0.000023928 0.000012616 39 1 -0.000019497 0.000001818 -0.000010220 40 1 -0.000010247 -0.000003573 0.000006466 41 1 -0.000005116 0.000004088 -0.000015260 42 1 0.000020183 -0.000014693 -0.000026440 43 1 -0.000003200 -0.000014550 0.000010817 44 1 0.000003750 -0.000017321 0.000013709 45 1 0.000018638 0.000022885 -0.000032062 46 1 0.000029504 0.000008779 0.000000997 47 1 -0.000015183 -0.000009122 0.000011849 48 1 -0.000018833 0.000000182 -0.000002663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417772 RMS 0.000060714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391638 RMS 0.000039805 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= -7.10D-07 DEPred=-1.64D-06 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.75D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00365 0.00437 0.00676 0.00772 Eigenvalues --- 0.00993 0.01139 0.01274 0.01496 0.01642 Eigenvalues --- 0.01698 0.01704 0.01794 0.01825 0.01982 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02180 0.02182 0.02183 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02389 0.02497 0.02510 0.02552 Eigenvalues --- 0.02649 0.02891 0.03856 0.04781 0.04889 Eigenvalues --- 0.05288 0.05482 0.05616 0.05696 0.05837 Eigenvalues --- 0.06580 0.07110 0.07820 0.09334 0.12770 Eigenvalues --- 0.14189 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16014 0.16038 0.16125 0.16159 0.16953 Eigenvalues --- 0.17398 0.18693 0.19303 0.21837 0.22247 Eigenvalues --- 0.22498 0.23078 0.23304 0.23640 0.24088 Eigenvalues --- 0.24191 0.24502 0.24704 0.24933 0.24990 Eigenvalues --- 0.25000 0.25063 0.25151 0.25761 0.25885 Eigenvalues --- 0.27123 0.27723 0.29044 0.29438 0.29974 Eigenvalues --- 0.31218 0.31941 0.33287 0.33629 0.34432 Eigenvalues --- 0.34444 0.34490 0.34621 0.34800 0.35150 Eigenvalues --- 0.35373 0.35398 0.35408 0.35480 0.35483 Eigenvalues --- 0.35568 0.35642 0.35800 0.35859 0.35985 Eigenvalues --- 0.36525 0.40020 0.41313 0.41720 0.42364 Eigenvalues --- 0.42930 0.42993 0.44948 0.45819 0.46329 Eigenvalues --- 0.46736 0.46827 0.47383 0.47619 0.47760 Eigenvalues --- 0.47928 0.48189 0.48726 0.50469 0.52642 Eigenvalues --- 0.52755 0.53731 0.55801 0.56787 0.60493 Eigenvalues --- 0.62767 0.65512 1.27013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.67258057D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74121 0.70236 -0.05085 -0.15884 -0.13723 RFO-DIIS coefs: -0.01294 -0.03676 -0.04695 Iteration 1 RMS(Cart)= 0.00266367 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30089 0.00007 -0.00037 0.00028 -0.00009 3.30080 R2 3.23277 -0.00005 0.00013 -0.00017 -0.00004 3.23273 R3 2.55165 -0.00002 -0.00005 -0.00001 -0.00007 2.55159 R4 2.53101 -0.00000 0.00007 -0.00002 0.00005 2.53106 R5 2.65430 -0.00002 0.00018 -0.00013 0.00005 2.65435 R6 1.84544 0.00002 0.00007 -0.00001 0.00006 1.84550 R7 2.55053 -0.00009 0.00013 -0.00018 -0.00005 2.55048 R8 2.73653 0.00004 0.00021 -0.00012 0.00008 2.73661 R9 2.53364 0.00007 -0.00016 0.00015 -0.00001 2.53364 R10 2.45376 0.00005 -0.00002 0.00009 0.00007 2.45383 R11 2.60086 0.00007 -0.00020 0.00022 0.00002 2.60088 R12 2.49969 0.00001 0.00002 -0.00003 -0.00001 2.49968 R13 2.50129 0.00001 0.00007 -0.00005 0.00002 2.50131 R14 2.55586 0.00005 -0.00020 0.00021 0.00001 2.55586 R15 2.19704 0.00012 -0.00009 0.00011 0.00002 2.19706 R16 2.94759 0.00003 -0.00023 0.00025 0.00002 2.94761 R17 2.92108 0.00008 -0.00008 0.00013 0.00004 2.92113 R18 2.89754 0.00008 -0.00043 0.00055 0.00012 2.89766 R19 2.89054 -0.00000 -0.00015 0.00017 0.00002 2.89056 R20 2.84347 -0.00000 0.00004 -0.00001 0.00003 2.84350 R21 2.06812 -0.00006 0.00020 -0.00027 -0.00007 2.06806 R22 2.06558 -0.00001 0.00001 -0.00001 0.00000 2.06558 R23 2.05979 -0.00004 0.00015 -0.00018 -0.00003 2.05976 R24 2.63655 0.00003 -0.00007 0.00017 0.00010 2.63666 R25 2.63836 0.00008 -0.00026 0.00027 0.00001 2.63837 R26 2.06167 0.00002 -0.00008 0.00009 0.00001 2.06167 R27 2.06552 -0.00002 0.00010 -0.00012 -0.00002 2.06550 R28 2.06555 -0.00002 0.00005 -0.00006 -0.00002 2.06553 R29 2.61659 -0.00002 0.00004 -0.00007 -0.00003 2.61656 R30 2.62904 -0.00003 0.00011 -0.00008 0.00002 2.62906 R31 2.04878 -0.00000 0.00002 -0.00002 -0.00000 2.04877 R32 2.59448 -0.00000 0.00006 -0.00005 0.00001 2.59449 R33 2.77697 0.00002 -0.00004 0.00008 0.00004 2.77701 R34 2.62010 0.00003 -0.00005 0.00008 0.00003 2.62013 R35 2.04738 0.00001 -0.00004 0.00005 0.00001 2.04740 R36 2.61842 0.00003 -0.00010 0.00008 -0.00002 2.61839 R37 2.04866 0.00002 -0.00006 0.00008 0.00001 2.04867 R38 2.04325 -0.00003 0.00007 -0.00009 -0.00002 2.04323 R39 2.04225 0.00001 -0.00006 0.00006 0.00001 2.04226 R40 2.65081 0.00008 -0.00012 0.00018 0.00006 2.65087 R41 2.64989 0.00009 -0.00029 0.00037 0.00008 2.64997 R42 2.04373 -0.00002 0.00005 -0.00006 -0.00001 2.04371 R43 2.61614 -0.00000 0.00002 -0.00005 -0.00004 2.61610 R44 2.05025 -0.00004 0.00008 -0.00010 -0.00002 2.05023 R45 2.61791 -0.00004 0.00013 -0.00016 -0.00003 2.61788 R46 2.04880 -0.00003 0.00008 -0.00011 -0.00003 2.04876 R47 2.65007 0.00005 -0.00018 0.00025 0.00006 2.65014 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64790 0.00007 -0.00014 0.00017 0.00003 2.64793 R50 2.05008 0.00000 -0.00002 0.00003 0.00001 2.05010 R51 2.69931 -0.00008 0.00021 -0.00027 -0.00006 2.69925 A1 1.56393 -0.00001 0.00005 -0.00003 0.00003 1.56396 A2 1.86939 -0.00003 0.00010 -0.00045 -0.00035 1.86904 A3 2.09741 0.00004 0.00033 -0.00021 0.00011 2.09752 A4 1.91096 0.00001 -0.00028 0.00035 0.00006 1.91102 A5 2.27397 -0.00005 -0.00001 -0.00012 -0.00013 2.27384 A6 1.95549 -0.00004 0.00007 -0.00011 -0.00005 1.95544 A7 1.79369 -0.00005 0.00045 -0.00057 -0.00012 1.79358 A8 1.79187 -0.00013 0.00039 -0.00052 -0.00013 1.79175 A9 1.87405 -0.00004 0.00013 -0.00037 -0.00024 1.87381 A10 1.90452 0.00005 0.00018 -0.00032 -0.00013 1.90439 A11 1.93150 -0.00001 0.00010 -0.00003 0.00007 1.93157 A12 1.91984 -0.00003 0.00039 -0.00029 0.00009 1.91993 A13 1.90862 0.00003 -0.00046 0.00059 0.00013 1.90875 A14 1.92469 0.00000 -0.00032 0.00039 0.00007 1.92476 A15 1.94168 0.00002 -0.00032 0.00033 0.00000 1.94169 A16 1.96957 -0.00000 0.00020 -0.00022 -0.00002 1.96955 A17 1.85551 -0.00001 0.00023 -0.00021 0.00002 1.85553 A18 1.92048 -0.00002 0.00019 -0.00014 0.00005 1.92053 A19 1.90027 0.00000 -0.00020 0.00018 -0.00002 1.90025 A20 1.87278 0.00002 -0.00011 0.00007 -0.00004 1.87274 A21 1.94401 0.00009 0.00024 -0.00021 0.00003 1.94405 A22 1.89315 -0.00002 0.00018 -0.00012 0.00005 1.89321 A23 1.87784 -0.00005 -0.00017 0.00000 -0.00017 1.87768 A24 1.89603 -0.00001 -0.00009 0.00020 0.00011 1.89614 A25 1.94610 -0.00002 -0.00018 0.00018 -0.00000 1.94610 A26 1.90576 0.00000 0.00003 -0.00006 -0.00003 1.90573 A27 2.14652 0.00007 -0.00047 0.00045 -0.00001 2.14651 A28 2.10660 -0.00004 0.00025 -0.00022 0.00003 2.10663 A29 2.03006 -0.00004 0.00022 -0.00023 -0.00002 2.03004 A30 1.92497 0.00005 -0.00026 0.00042 0.00015 1.92512 A31 1.93076 -0.00001 -0.00004 -0.00002 -0.00006 1.93070 A32 1.92015 -0.00002 0.00013 -0.00017 -0.00004 1.92010 A33 1.89959 -0.00001 0.00003 -0.00005 -0.00003 1.89956 A34 1.89646 -0.00001 0.00006 -0.00007 -0.00001 1.89645 A35 1.89117 0.00001 0.00010 -0.00012 -0.00002 1.89115 A36 1.98261 0.00001 0.00001 0.00000 0.00002 1.98262 A37 2.10939 0.00000 0.00003 -0.00002 0.00001 2.10940 A38 2.19088 -0.00001 -0.00003 0.00000 -0.00002 2.19086 A39 2.08234 0.00003 -0.00018 0.00025 0.00006 2.08241 A40 2.04307 -0.00006 0.00033 -0.00038 -0.00005 2.04302 A41 2.15778 0.00002 -0.00015 0.00013 -0.00002 2.15776 A42 2.13389 0.00002 -0.00011 0.00014 0.00003 2.13392 A43 2.05649 0.00001 0.00003 0.00006 0.00009 2.05658 A44 2.09277 -0.00003 0.00009 -0.00020 -0.00012 2.09266 A45 2.00094 0.00000 -0.00001 0.00002 0.00001 2.00095 A46 2.07717 0.00005 -0.00020 0.00030 0.00010 2.07727 A47 2.20507 -0.00005 0.00022 -0.00032 -0.00011 2.20496 A48 2.04863 -0.00000 0.00001 -0.00002 -0.00000 2.04863 A49 2.11047 0.00001 -0.00002 0.00003 0.00002 2.11049 A50 2.12408 -0.00000 0.00001 -0.00002 -0.00001 2.12407 A51 2.06649 -0.00001 0.00001 -0.00005 -0.00004 2.06646 A52 2.12149 0.00000 -0.00004 0.00002 -0.00001 2.12148 A53 2.09520 0.00000 0.00003 0.00002 0.00005 2.09525 A54 1.92661 0.00006 -0.00004 0.00007 0.00003 1.92664 A55 2.14425 -0.00005 0.00017 -0.00017 0.00000 2.14426 A56 2.21229 -0.00001 -0.00013 0.00010 -0.00003 2.21226 A57 1.92179 0.00004 -0.00012 0.00012 -0.00001 1.92178 A58 2.10737 -0.00004 0.00007 -0.00010 -0.00003 2.10733 A59 2.25402 -0.00001 0.00006 -0.00001 0.00004 2.25406 A60 2.06887 0.00001 -0.00008 0.00005 -0.00003 2.06884 A61 2.08480 -0.00001 0.00005 -0.00007 -0.00002 2.08479 A62 2.12951 0.00000 0.00002 0.00002 0.00005 2.12956 A63 2.12484 -0.00005 0.00031 -0.00039 -0.00009 2.12475 A64 2.08537 0.00004 -0.00018 0.00026 0.00008 2.08544 A65 2.07298 0.00001 -0.00013 0.00014 0.00001 2.07299 A66 2.00160 0.00011 -0.00052 0.00067 0.00015 2.00175 A67 2.12315 -0.00006 0.00032 -0.00044 -0.00012 2.12304 A68 2.15842 -0.00005 0.00020 -0.00023 -0.00003 2.15839 A69 2.10938 -0.00000 0.00008 -0.00008 -0.00000 2.10938 A70 2.10106 0.00002 -0.00006 0.00013 0.00007 2.10113 A71 2.07272 -0.00002 -0.00002 -0.00005 -0.00007 2.07265 A72 2.11002 0.00000 -0.00003 0.00004 0.00002 2.11003 A73 2.07366 0.00002 -0.00011 0.00017 0.00006 2.07373 A74 2.09950 -0.00002 0.00014 -0.00022 -0.00008 2.09942 A75 2.09097 -0.00005 0.00016 -0.00021 -0.00004 2.09093 A76 2.09901 0.00000 0.00010 -0.00014 -0.00004 2.09897 A77 2.09320 0.00005 -0.00026 0.00034 0.00008 2.09328 A78 2.09025 -0.00004 0.00025 -0.00031 -0.00006 2.09019 A79 2.10017 0.00000 -0.00003 -0.00000 -0.00003 2.10014 A80 2.09277 0.00004 -0.00022 0.00031 0.00009 2.09286 A81 2.09276 0.00007 -0.00034 0.00042 0.00008 2.09284 A82 2.09472 -0.00012 0.00014 -0.00022 -0.00009 2.09464 A83 2.09570 0.00005 0.00020 -0.00020 0.00000 2.09571 A84 3.13717 0.00039 0.00244 0.00149 0.00394 3.14111 A85 3.14106 0.00002 0.00023 -0.00014 0.00009 3.14115 D1 0.00665 -0.00000 -0.00001 0.00001 -0.00000 0.00665 D2 3.12315 -0.00000 0.00042 -0.00037 0.00006 3.12321 D3 -0.00441 -0.00000 0.00027 -0.00034 -0.00007 -0.00448 D4 3.13221 0.00000 0.00019 0.00005 0.00024 3.13245 D5 -2.81002 0.00001 -0.00274 0.00119 -0.00156 -2.81157 D6 -0.72970 -0.00002 -0.00211 0.00045 -0.00166 -0.73136 D7 1.39121 0.00001 -0.00232 0.00072 -0.00161 1.38960 D8 3.10252 0.00001 0.00049 0.00024 0.00073 3.10324 D9 0.00064 -0.00001 -0.00023 -0.00009 -0.00032 0.00033 D10 -0.98645 -0.00002 0.00165 -0.00011 0.00153 -0.98492 D11 1.09938 0.00001 0.00179 -0.00006 0.00172 1.10111 D12 -3.12428 -0.00002 0.00183 -0.00020 0.00162 -3.12266 D13 2.10604 0.00001 0.00253 0.00030 0.00283 2.10887 D14 -2.09131 0.00004 0.00267 0.00035 0.00302 -2.08829 D15 -0.03178 0.00001 0.00271 0.00021 0.00292 -0.02886 D16 -0.00601 0.00002 0.00037 -0.00003 0.00034 -0.00567 D17 -3.13935 0.00000 -0.00000 0.00014 0.00013 -3.13922 D18 -3.10258 -0.00001 -0.00045 -0.00040 -0.00085 -3.10343 D19 0.04726 -0.00002 -0.00083 -0.00023 -0.00106 0.04620 D20 -0.00687 0.00000 -0.00026 0.00034 0.00007 -0.00680 D21 -3.12200 0.00001 -0.00072 0.00073 0.00001 -3.12199 D22 0.00341 -0.00001 0.00049 -0.00062 -0.00013 0.00328 D23 -3.13426 -0.00000 -0.00003 -0.00017 -0.00020 -3.13446 D24 0.00496 0.00000 0.00002 0.00018 0.00020 0.00516 D25 3.14151 0.00001 0.00003 0.00017 0.00021 -3.14147 D26 0.00838 -0.00002 -0.00033 0.00013 -0.00020 0.00817 D27 3.14132 -0.00000 0.00007 -0.00005 0.00002 3.14134 D28 -0.00843 0.00001 0.00020 -0.00020 -0.00000 -0.00843 D29 3.13832 0.00000 0.00018 -0.00019 -0.00001 3.13831 D30 -0.92348 0.00001 -0.00078 -0.00020 -0.00098 -0.92445 D31 1.24502 -0.00001 -0.00062 -0.00030 -0.00092 1.24410 D32 -2.98984 0.00001 -0.00050 -0.00046 -0.00096 -2.99080 D33 -2.99394 -0.00000 -0.00129 0.00056 -0.00073 -2.99466 D34 -0.82544 -0.00002 -0.00113 0.00046 -0.00067 -0.82611 D35 1.22289 -0.00001 -0.00101 0.00030 -0.00071 1.22217 D36 1.17309 -0.00001 -0.00084 -0.00011 -0.00096 1.17213 D37 -2.94160 -0.00003 -0.00069 -0.00022 -0.00090 -2.94250 D38 -0.89327 -0.00001 -0.00056 -0.00038 -0.00094 -0.89422 D39 1.16628 0.00004 0.00047 0.00024 0.00071 1.16699 D40 -0.91785 0.00001 0.00017 0.00038 0.00055 -0.91730 D41 -3.01887 0.00002 0.00030 0.00022 0.00052 -3.01835 D42 -3.06527 -0.00000 0.00096 -0.00057 0.00039 -3.06488 D43 1.13379 -0.00003 0.00066 -0.00042 0.00023 1.13402 D44 -0.96724 -0.00002 0.00079 -0.00059 0.00020 -0.96703 D45 -0.95875 0.00002 0.00043 0.00023 0.00066 -0.95810 D46 -3.04288 -0.00001 0.00013 0.00037 0.00050 -3.04238 D47 1.13928 0.00000 0.00026 0.00021 0.00047 1.13974 D48 -3.09539 -0.00002 -0.00015 0.00026 0.00011 -3.09528 D49 0.05035 -0.00003 0.00030 -0.00032 -0.00002 0.05034 D50 1.12681 0.00001 -0.00008 0.00037 0.00029 1.12710 D51 -2.01063 0.00001 0.00036 -0.00021 0.00015 -2.01048 D52 -0.98641 0.00003 -0.00006 0.00010 0.00004 -0.98637 D53 2.15933 0.00003 0.00038 -0.00047 -0.00009 2.15924 D54 1.12606 0.00000 0.00012 0.00018 0.00030 1.12635 D55 -0.97645 -0.00001 0.00028 -0.00002 0.00027 -0.97619 D56 -3.06534 0.00001 0.00011 0.00025 0.00036 -3.06499 D57 -1.06994 0.00001 -0.00005 0.00033 0.00028 -1.06967 D58 3.11073 -0.00000 0.00012 0.00013 0.00025 3.11098 D59 1.02184 0.00001 -0.00006 0.00040 0.00034 1.02218 D60 -3.11791 -0.00000 0.00009 0.00022 0.00031 -3.11760 D61 1.06277 -0.00001 0.00025 0.00002 0.00028 1.06305 D62 -1.02612 0.00000 0.00008 0.00029 0.00037 -1.02575 D63 1.92314 -0.00000 -0.00135 0.00022 -0.00112 1.92202 D64 -1.24670 -0.00000 -0.00086 -0.00020 -0.00106 -1.24776 D65 -2.17995 0.00000 -0.00147 0.00038 -0.00109 -2.18104 D66 0.93339 -0.00000 -0.00098 -0.00004 -0.00102 0.93237 D67 -0.11497 0.00000 -0.00167 0.00056 -0.00111 -0.11609 D68 2.99837 0.00000 -0.00118 0.00014 -0.00105 2.99732 D69 -0.00152 0.00000 -0.00019 0.00004 -0.00015 -0.00167 D70 3.14088 0.00000 0.00007 -0.00022 -0.00015 3.14073 D71 3.13609 0.00000 -0.00061 0.00059 -0.00002 3.13607 D72 -0.00469 0.00000 -0.00035 0.00033 -0.00002 -0.00471 D73 3.14143 0.00000 -0.00014 0.00028 0.00015 3.14158 D74 0.00820 0.00000 -0.00007 0.00022 0.00015 0.00835 D75 0.00372 0.00000 0.00028 -0.00026 0.00002 0.00375 D76 -3.12951 -0.00000 0.00035 -0.00032 0.00003 -3.12948 D77 -3.13859 -0.00001 0.00042 -0.00042 -0.00000 -3.13859 D78 0.00297 -0.00000 0.00028 -0.00030 -0.00002 0.00295 D79 0.00221 -0.00000 0.00016 -0.00016 0.00000 0.00221 D80 -3.13942 -0.00000 0.00003 -0.00004 -0.00002 -3.13944 D81 -0.00041 -0.00000 -0.00003 0.00003 -0.00000 -0.00041 D82 -3.14085 0.00000 -0.00014 0.00017 0.00002 -3.14083 D83 3.13265 -0.00000 -0.00010 0.00010 -0.00001 3.13265 D84 -0.00779 0.00000 -0.00021 0.00023 0.00002 -0.00777 D85 0.00164 0.00000 -0.00049 0.00061 0.00013 0.00177 D86 -3.13444 -0.00000 -0.00039 0.00018 -0.00021 -3.13466 D87 3.13898 0.00000 0.00008 0.00013 0.00020 3.13918 D88 0.00289 -0.00000 0.00018 -0.00031 -0.00014 0.00275 D89 -3.04109 -0.00002 -0.00149 -0.00082 -0.00231 -3.04340 D90 0.10103 -0.00002 -0.00143 -0.00090 -0.00232 0.09871 D91 0.10493 -0.00002 -0.00208 -0.00031 -0.00239 0.10254 D92 -3.03614 -0.00002 -0.00201 -0.00039 -0.00240 -3.03854 D93 -3.14139 -0.00000 0.00012 -0.00014 -0.00002 -3.14141 D94 0.00146 0.00000 0.00011 -0.00009 0.00002 0.00148 D95 0.00024 -0.00001 0.00026 -0.00026 -0.00001 0.00023 D96 -3.14010 -0.00000 0.00025 -0.00021 0.00004 -3.14006 D97 3.14054 0.00001 -0.00018 0.00020 0.00002 3.14057 D98 -0.00232 0.00000 -0.00017 0.00015 -0.00002 -0.00234 D99 -0.00218 0.00000 -0.00007 0.00007 0.00000 -0.00218 D100 3.13815 -0.00000 -0.00007 0.00002 -0.00005 3.13810 D101 -3.13634 -0.00000 0.00001 -0.00014 -0.00013 -3.13647 D102 0.01275 -0.00001 -0.00002 -0.00027 -0.00030 0.01246 D103 0.00474 -0.00000 -0.00006 -0.00006 -0.00012 0.00462 D104 -3.12936 -0.00001 -0.00009 -0.00019 -0.00028 -3.12964 D105 3.13740 0.00000 -0.00005 0.00015 0.00010 3.13750 D106 -0.00224 0.00000 -0.00004 0.00012 0.00008 -0.00216 D107 -0.00369 0.00000 0.00002 0.00007 0.00009 -0.00360 D108 3.13986 0.00000 0.00003 0.00004 0.00007 3.13993 D109 -0.00256 0.00000 0.00007 0.00001 0.00007 -0.00249 D110 -3.14049 -0.00000 0.00001 -0.00003 -0.00002 -3.14051 D111 3.13166 0.00001 0.00010 0.00014 0.00024 3.13189 D112 -0.00628 0.00000 0.00004 0.00010 0.00014 -0.00613 D113 0.00048 -0.00000 0.00002 -0.00004 -0.00002 0.00046 D114 -3.13976 -0.00000 -0.00001 -0.00002 -0.00003 -3.13979 D115 3.14009 0.00000 0.00001 -0.00000 0.00000 3.14009 D116 -0.00015 0.00000 -0.00002 0.00002 -0.00001 -0.00016 D117 -0.00073 -0.00000 -0.00003 0.00003 -0.00000 -0.00074 D118 -3.14086 -0.00000 -0.00006 0.00000 -0.00006 -3.14092 D119 3.13721 0.00000 0.00003 0.00006 0.00009 3.13730 D120 -0.00292 0.00000 0.00000 0.00004 0.00004 -0.00288 D121 0.00177 0.00000 -0.00001 -0.00001 -0.00002 0.00174 D122 -3.14129 0.00000 0.00001 0.00002 0.00003 -3.14126 D123 -3.14118 0.00000 0.00002 -0.00003 -0.00001 -3.14119 D124 -0.00105 0.00000 0.00004 -0.00001 0.00004 -0.00101 Item Value Threshold Converged? Maximum Force 0.000392 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.014886 0.000006 NO RMS Displacement 0.002663 0.000004 NO Predicted change in Energy=-1.431882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751670 -1.692202 2.572875 2 9 0 -3.564516 -1.121473 1.735613 3 9 0 -6.997884 -1.098911 -1.437940 4 8 0 -0.861852 0.282785 -1.252781 5 7 0 -2.131549 2.035730 0.724198 6 7 0 1.550193 -1.022438 0.234784 7 7 0 -1.828235 2.733897 -0.390312 8 7 0 -3.512047 3.732885 0.723466 9 7 0 8.649829 0.935576 -1.674887 10 6 0 -1.553271 -0.211001 -0.134264 11 6 0 -0.884750 -1.561924 0.267100 12 6 0 -1.431344 0.804304 1.024945 13 6 0 -3.028463 -0.454993 -0.474145 14 6 0 -0.803756 -2.516304 -0.925512 15 6 0 0.479302 -1.380596 0.875907 16 6 0 -3.961847 -0.894256 0.465316 17 6 0 -3.505422 -0.246409 -1.769629 18 6 0 2.651049 -0.966332 1.058949 19 6 0 -5.296753 -1.117863 0.173401 20 6 0 -4.836765 -0.457535 -2.113870 21 6 0 -3.137179 2.641479 1.371783 22 6 0 2.403596 -1.297645 2.368140 23 6 0 -5.711221 -0.890127 -1.129970 24 6 0 3.946633 -0.567319 0.491700 25 6 0 -2.686114 3.739850 -0.347540 26 6 0 5.126372 -0.602338 1.249843 27 6 0 4.013662 -0.138464 -0.841736 28 6 0 6.336316 -0.216558 0.698736 29 6 0 5.218732 0.248888 -1.404658 30 6 0 6.389262 0.212839 -0.635250 31 6 0 7.635367 0.611116 -1.208720 32 1 0 -1.526730 -2.006820 1.033632 33 1 0 -0.373905 1.035456 1.177153 34 1 0 -1.847860 0.406221 1.950201 35 1 0 -0.148495 -2.105675 -1.695105 36 1 0 -1.795052 -2.679228 -1.356177 37 1 0 -0.404620 -3.482154 -0.605286 38 1 0 -1.063142 1.236272 -1.316649 39 1 0 -2.798466 0.084066 -2.522235 40 1 0 -5.984650 -1.457464 0.938451 41 1 0 -5.194585 -0.292562 -3.123841 42 1 0 -3.551121 2.264008 2.296570 43 1 0 3.086293 -1.326343 3.205429 44 1 0 -2.706700 4.500977 -1.115574 45 1 0 5.106464 -0.940257 2.280619 46 1 0 3.102551 -0.112622 -1.428772 47 1 0 7.242866 -0.248420 1.293536 48 1 0 5.259731 0.580702 -2.436719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433531 0.000000 3 F 8.746097 4.675464 0.000000 4 O 4.597790 4.266946 6.292396 0.000000 5 N 5.062414 3.611687 6.179160 2.931449 0.000000 6 N 2.559862 5.331280 8.710538 3.120003 4.811148 7 N 5.918339 4.732664 6.520215 2.772309 1.349656 8 N 7.143610 4.959031 6.337900 4.778313 2.187718 9 N 9.345032 12.847303 15.781198 9.543395 11.099733 10 C 3.851663 2.893183 5.668489 1.404622 2.473694 11 C 2.830449 3.087341 6.363329 2.390295 3.834913 12 C 3.659806 2.960420 6.377648 2.405066 1.448153 13 C 5.010431 2.369510 4.135195 2.417600 2.905887 14 C 3.916274 4.080310 6.374858 2.818755 5.020517 15 C 1.746706 4.142306 7.832084 3.016098 4.302423 16 C 5.224535 1.350242 3.589121 3.734602 3.464365 17 C 6.250639 3.613302 3.610273 2.745112 3.648953 18 C 2.535054 6.254214 9.967645 4.386897 5.656649 19 C 6.532286 2.332631 2.343208 4.864582 4.501893 20 C 7.397336 4.108278 2.353440 4.133942 4.646416 21 C 5.945297 3.804576 6.065484 4.198677 1.340742 22 C 1.710687 6.004122 10.144632 5.125620 5.863572 23 C 7.491552 3.587956 1.339379 4.990710 4.981227 24 C 3.975479 7.633594 11.126030 5.185308 6.616208 25 C 7.060763 5.361304 6.572210 4.012318 2.088107 26 C 4.698535 8.719920 12.428529 6.550222 7.740357 27 C 4.971344 8.064602 11.069420 4.910911 6.703946 28 C 6.072742 9.996022 13.533101 7.474716 8.762316 29 C 6.288342 9.427865 12.290784 6.082575 7.858210 30 C 6.760450 10.318870 13.475187 7.277699 8.819028 31 C 8.184804 11.709327 14.734611 8.503674 10.057751 32 H 2.767555 2.330061 6.071779 3.303338 4.099239 33 H 3.264211 3.891558 7.434469 2.590210 2.072445 34 H 3.398332 2.307987 6.345681 3.353586 2.058849 35 H 4.381428 4.940413 6.927758 2.531653 5.190064 36 H 4.785130 3.888029 5.438156 3.107261 5.164496 37 H 3.826440 4.586672 7.060049 3.847476 5.932694 38 H 5.195950 4.596970 6.378789 0.976594 2.438376 39 H 6.459004 4.491038 4.495579 2.324107 3.846179 40 H 6.935738 2.570099 2.608148 5.837210 5.205256 41 H 8.352815 5.192159 2.596987 4.754415 5.441556 42 H 5.851662 3.431666 6.093928 4.873942 2.130645 43 H 2.446311 6.814366 11.104198 6.168693 6.684752 44 H 7.995026 6.362159 7.062360 4.606022 3.129377 45 H 4.428890 8.689981 12.663653 7.042837 7.979210 46 H 4.902539 7.448550 10.148480 3.987959 6.053636 47 H 6.771768 10.851597 14.525263 8.511896 9.665462 48 H 7.112295 9.908233 12.412404 6.242134 8.169426 6 7 8 9 10 6 N 0.000000 7 N 5.090636 0.000000 8 N 6.962628 2.252488 0.000000 9 N 7.608252 10.708591 12.707803 0.000000 10 C 3.228950 2.968769 4.486284 10.382264 0.000000 11 C 2.494200 4.447069 5.928403 10.045746 1.559809 12 C 3.584816 2.425656 3.605108 10.437260 1.545793 13 C 4.667833 3.408312 4.382516 11.821927 1.533376 14 C 3.019768 5.375928 7.007591 10.091943 2.549955 15 C 1.298509 4.884372 6.488590 8.867284 2.553380 16 C 5.518348 4.295101 4.656113 12.922195 2.574407 17 C 5.493554 3.687505 4.695780 12.212952 2.546874 18 C 1.376328 5.987991 7.757509 6.861230 4.435154 19 C 6.847886 5.213870 5.197836 14.217593 3.864029 20 C 6.828508 4.712445 5.231154 13.565459 3.841998 21 C 6.057104 2.197011 1.323635 12.293326 3.593548 22 C 2.314140 6.463032 7.937633 7.768447 4.806206 23 C 7.389736 5.362669 5.444614 14.486887 4.329110 24 C 2.452766 6.710072 8.612629 5.391925 5.546867 25 C 6.400375 1.322773 1.352504 11.752847 4.115586 26 C 3.741108 7.885882 9.679541 4.830526 6.832754 27 C 2.830015 6.525489 8.606596 4.831330 5.612176 28 C 4.875620 8.749348 10.610795 3.509109 7.933442 29 C 4.214525 7.540816 9.638135 3.509557 6.905463 30 C 5.069463 8.599011 10.595884 2.591015 7.969596 31 C 6.463864 9.733229 11.736423 1.162635 9.287701 32 H 3.327855 4.959125 6.081275 10.934173 2.142348 33 H 2.970714 2.730700 4.162919 9.464242 2.159716 34 H 4.065770 3.300979 3.916770 11.118586 2.193796 35 H 2.789877 5.286347 7.159032 9.309142 2.828322 36 H 4.057927 5.498719 6.956161 11.057302 2.764720 37 H 3.252263 6.380610 7.967338 10.131310 3.498815 38 H 3.786587 1.919985 4.048737 9.724226 1.932061 39 H 5.266530 3.536672 4.935347 11.511149 2.709239 40 H 7.580123 6.050529 5.753234 15.057363 4.726681 41 H 7.570014 5.288095 5.816952 13.974105 4.712047 42 H 6.408986 3.226216 2.152623 12.899628 4.003253 43 H 3.358079 7.318981 8.677213 7.738650 5.824353 44 H 7.103008 2.102446 2.149562 11.916193 4.949354 45 H 4.103567 8.289954 9.926819 5.632070 7.121485 46 H 2.450510 5.787376 7.948142 5.650804 4.833436 47 H 5.841797 9.696104 11.482331 3.491837 8.911343 48 H 4.844343 7.685264 9.842109 3.492720 7.234990 11 12 13 14 15 11 C 0.000000 12 C 2.544037 0.000000 13 C 2.523934 2.526635 0.000000 14 C 1.529616 3.901870 3.066278 0.000000 15 C 1.504713 2.906298 3.870891 2.486198 0.000000 16 C 3.154932 3.098666 1.395258 3.813002 4.486526 17 C 3.570261 3.635305 1.396165 3.628217 4.915614 18 C 3.672006 4.449971 5.904972 4.275064 2.218469 19 C 4.435284 4.400141 2.450276 4.832212 5.824548 20 C 4.744166 4.800134 2.441037 4.681441 6.168579 21 C 4.895136 2.530885 3.606578 6.109431 5.431566 22 C 3.911193 4.574836 6.188369 4.756089 2.436503 23 C 5.069314 5.082529 2.795826 5.173922 6.525847 24 C 4.937807 5.575691 7.042544 5.326652 3.582097 25 C 5.633072 3.474996 4.210694 6.558719 6.142935 26 C 6.166050 6.710653 8.336377 6.600140 4.726603 27 C 5.220172 5.832787 7.058813 5.372956 4.121273 28 C 7.357996 7.841244 9.440952 7.675131 5.974194 29 C 6.582272 7.101759 8.329317 6.644263 5.506215 30 C 7.541569 8.016730 9.442748 7.698830 6.304781 31 C 8.915859 9.339798 10.742134 9.004430 7.715041 32 H 1.094369 2.812755 2.633773 2.149538 2.107415 33 H 2.799203 1.093059 3.463366 4.149816 2.579926 34 H 2.762970 1.089978 2.830718 4.230961 3.124501 35 H 2.165176 4.184776 3.536906 1.090989 2.744080 36 H 2.170725 4.235212 2.691933 1.093017 3.441124 37 H 2.163069 4.699525 4.008174 1.093033 2.718786 38 H 3.220246 2.409405 2.726293 3.781812 3.746256 39 H 3.761912 3.869141 2.130294 3.645589 4.943315 40 H 5.144960 5.084847 3.426284 5.606886 6.464712 41 H 5.628893 5.707672 3.426275 5.390460 7.026720 42 H 5.085866 2.870752 3.917014 6.386017 5.616559 43 H 4.945549 5.450065 7.189489 5.797685 3.496572 44 H 6.479973 4.457998 5.007654 7.273208 6.979219 45 H 6.351014 6.882089 8.602398 6.906077 4.855692 46 H 4.568920 5.236190 6.214327 4.614130 3.714935 47 H 8.296807 8.741985 10.424374 8.649601 6.870374 48 H 7.046710 7.536817 8.580123 6.974315 6.137808 16 17 18 19 20 16 C 0.000000 17 C 2.371289 0.000000 18 C 6.639879 6.813316 0.000000 19 C 1.384626 2.782744 7.998420 0.000000 20 C 2.758334 1.391240 8.148190 2.424712 0.000000 21 C 3.742082 4.282986 6.827719 4.498058 4.964096 22 C 6.655999 7.289906 1.372947 8.009031 8.556694 23 C 2.367544 2.385181 8.644347 1.386514 1.385593 24 C 7.915279 7.794210 1.469530 9.265236 9.162375 25 C 4.874748 4.310901 7.253391 5.539331 5.036195 26 C 9.126687 9.151599 2.509214 10.491236 10.516636 27 C 8.117164 7.576890 2.480863 9.416664 8.947077 28 C 10.323077 10.146601 3.777976 11.679753 11.524172 29 C 9.438571 8.745821 3.760202 10.720714 10.105198 30 C 10.468160 9.970080 4.270245 11.789302 11.342812 31 C 11.813717 11.187812 5.698604 13.120189 12.550513 32 H 2.736892 3.856494 4.305473 3.967785 4.823213 33 H 4.135678 4.486993 3.629253 5.466145 5.742558 34 H 2.892242 4.124388 4.787318 4.168299 5.118232 35 H 4.547154 3.838147 4.089054 5.565218 4.987143 36 H 3.346486 3.002484 5.341784 4.127879 3.842139 37 H 4.527391 4.630412 4.293734 5.489007 5.573872 38 H 4.014603 2.892795 4.928504 5.068102 4.212454 39 H 3.352018 1.084165 6.604955 3.866848 2.148197 40 H 2.152392 3.866126 8.650494 1.083436 3.410889 41 H 3.842360 2.165477 8.916483 3.400494 1.084109 42 H 3.673801 4.778940 7.101670 4.357996 5.339631 43 H 7.574377 8.328755 2.219554 8.916957 9.582515 44 H 5.760481 4.858336 7.957732 6.319904 5.488225 45 H 9.248336 9.542040 2.742667 10.615972 10.881744 46 H 7.355559 6.618111 2.668600 8.609633 7.976281 47 H 11.253828 11.176255 4.653516 12.619536 12.552754 48 H 9.779305 8.829327 4.627983 11.006235 10.154870 21 22 23 24 25 21 C 0.000000 22 C 6.870925 0.000000 23 C 5.035543 8.846078 0.000000 24 C 7.826322 2.536802 9.798375 0.000000 25 C 2.089486 7.658748 5.585710 7.952947 0.000000 26 C 8.878260 3.024491 11.099539 1.402780 9.079712 27 C 7.985128 3.773502 9.758147 1.402305 7.757097 28 C 9.918088 4.407034 12.204139 2.424146 9.907174 29 C 9.124383 4.954873 10.992574 2.424996 8.705797 30 C 10.033920 5.214158 12.160714 2.800911 9.740895 31 C 11.261843 6.618816 13.430985 4.229290 10.819592 32 H 4.930981 4.210855 4.841296 5.685381 6.022958 33 H 3.202011 3.817895 6.125164 4.658946 3.871014 34 H 2.644482 4.599208 5.108182 6.054019 4.134654 35 H 6.393239 4.865804 5.721963 4.890678 6.513494 36 H 6.128050 5.779962 4.311431 6.390756 6.558651 37 H 6.991034 4.636747 5.929074 5.350985 7.578192 38 H 3.674765 5.658328 5.114788 5.623248 3.137054 39 H 4.671023 7.272300 3.372179 7.416500 4.255195 40 H 5.009710 8.510713 2.162175 9.981099 6.288576 41 H 5.749100 9.428913 2.144648 9.834099 5.500966 42 H 1.081233 6.938958 5.133787 8.215247 3.149233 43 H 7.605095 1.080718 9.817444 2.946290 8.462304 44 H 3.135281 8.477936 6.171819 8.516911 1.081487 45 H 9.033962 2.727798 11.342705 2.164376 9.462289 46 H 7.373087 4.038485 8.853044 2.146494 7.036992 47 H 10.775109 5.066970 13.194451 3.407315 10.825160 48 H 9.447729 5.896810 11.145973 3.408492 8.802348 26 27 28 29 30 26 C 0.000000 27 C 2.414126 0.000000 28 C 1.384381 2.788166 0.000000 29 C 2.789175 1.385322 2.426912 0.000000 30 C 2.411013 2.410296 1.402392 1.401224 0.000000 31 C 3.716458 3.716624 2.451727 2.451474 1.428380 32 H 6.803167 6.140334 8.071226 7.518959 8.388980 33 H 5.739399 4.970387 6.842768 6.209833 7.049960 34 H 7.081497 6.515292 8.302695 7.824101 8.635516 35 H 6.225509 4.682063 7.166032 5.868173 7.017198 36 H 7.681857 6.360919 8.741084 7.600617 8.710154 37 H 6.505898 5.545934 7.602947 6.795716 7.733738 38 H 6.948198 5.281041 7.805413 6.359609 7.553149 39 H 8.803567 7.019879 9.690680 8.096395 9.380386 40 H 11.148230 10.240854 12.385618 11.572276 12.584918 41 H 11.213708 9.488075 12.148233 10.568157 11.858922 42 H 9.198395 8.535033 10.318318 9.729857 10.564757 43 H 2.917263 4.318635 4.251798 5.318041 5.294290 44 H 9.643445 8.170842 10.359681 8.998683 10.067540 45 H 1.084935 3.403849 2.130406 3.874009 3.387845 46 H 3.392735 1.084160 3.872251 2.146973 3.396773 47 H 2.146326 3.872884 1.084728 3.409499 2.159078 48 H 3.874031 2.147990 3.409654 1.084865 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.789063 0.000000 33 H 8.367848 3.256539 0.000000 34 H 9.997617 2.601152 1.779349 0.000000 35 H 8.258694 3.058646 4.262321 4.741911 0.000000 36 H 9.989039 2.497062 4.715538 4.522712 1.776228 37 H 9.042145 2.474226 4.856628 4.871644 1.774261 38 H 8.721613 4.031920 2.595077 3.460790 3.485458 39 H 10.529387 4.316631 4.524280 4.583679 3.535739 40 H 13.942534 4.492650 6.144273 4.648655 6.435566 41 H 13.003538 5.803139 6.595540 6.118396 5.549026 42 H 11.838776 4.892151 3.585685 2.544099 6.826819 43 H 6.628162 5.143902 4.654564 5.378033 5.923381 44 H 11.049798 6.954339 4.765329 5.186868 7.108313 45 H 4.580130 6.833140 5.929210 7.091178 6.691725 46 H 4.595502 5.575093 4.493849 6.016081 3.822629 47 H 2.674723 8.947924 7.725094 9.137892 8.186183 48 H 2.674426 8.049513 6.708556 8.354242 6.084038 36 37 38 39 40 36 H 0.000000 37 H 1.772521 0.000000 38 H 3.983516 4.816974 0.000000 39 H 3.162645 4.703522 2.406734 0.000000 40 H 4.930595 6.133452 6.046729 4.950194 0.000000 41 H 4.514159 6.281750 4.761523 2.499033 4.299234 42 H 6.392333 7.165167 4.505733 5.342239 4.649290 43 H 6.816603 5.599601 6.650864 8.332213 9.350850 44 H 7.241846 8.324082 3.660602 4.636402 7.104013 45 H 7.992574 6.720248 7.466034 9.306158 11.183995 46 H 5.529851 4.932761 4.380079 6.004695 9.486284 47 H 9.726961 8.517429 8.832166 10.747047 13.287403 48 H 7.846316 7.207345 6.454693 8.073940 11.915620 41 42 43 44 45 41 H 0.000000 42 H 6.214329 0.000000 43 H 10.473839 7.600783 0.000000 44 H 5.762008 4.166510 9.283721 0.000000 45 H 11.650722 9.231541 2.255090 10.108743 0.000000 46 H 8.470426 7.987359 4.790532 7.425011 4.296537 47 H 13.198688 11.127827 4.700463 11.285143 2.452995 48 H 10.513204 10.142419 6.339913 8.976525 4.958840 46 47 48 46 H 0.000000 47 H 4.956976 0.000000 48 H 2.479935 4.305238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760114 0.0624651 0.0596228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.9426933814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000068 -0.000006 -0.000222 Rot= 1.000000 -0.000026 -0.000007 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1633 1435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3375 2954. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75126891 A.U. after 8 cycles NFock= 8 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 0.000057837 -0.000013275 0.000103014 2 9 -0.000011230 -0.000000387 0.000004905 3 9 0.000020607 0.000001059 -0.000004409 4 8 -0.000011802 -0.000055360 -0.000006870 5 7 0.000011048 -0.000048457 -0.000082533 6 7 -0.000039610 0.000016509 -0.000060766 7 7 -0.000012898 -0.000012284 0.000040082 8 7 -0.000110357 0.000070308 0.000036631 9 7 0.000077397 0.000027458 -0.000058435 10 6 0.000018559 0.000073994 -0.000069896 11 6 -0.000004462 -0.000062921 0.000059811 12 6 0.000015231 -0.000013979 0.000073792 13 6 0.000010022 -0.000033022 0.000110423 14 6 0.000003433 0.000014211 0.000008357 15 6 -0.000013491 0.000022332 -0.000092916 16 6 -0.000005470 0.000016202 -0.000066376 17 6 -0.000044721 -0.000007022 -0.000050060 18 6 0.000054168 -0.000006261 0.000037613 19 6 0.000026332 -0.000012170 0.000034542 20 6 0.000059752 0.000031595 -0.000018472 21 6 0.000015653 0.000059455 0.000023032 22 6 -0.000047024 -0.000017944 -0.000041938 23 6 -0.000056664 -0.000007602 0.000019141 24 6 -0.000038888 0.000003273 0.000009479 25 6 0.000052467 -0.000030892 0.000027558 26 6 -0.000003034 -0.000019482 0.000063043 27 6 0.000024308 0.000001387 -0.000043194 28 6 0.000087203 0.000001089 0.000025716 29 6 -0.000032829 0.000017779 -0.000071393 30 6 -0.000000048 0.000004656 -0.000023578 31 6 -0.000118617 -0.000039276 0.000101321 32 1 0.000001613 0.000025852 -0.000028751 33 1 -0.000005372 -0.000006865 0.000015459 34 1 0.000005055 0.000009524 -0.000017995 35 1 0.000007953 -0.000006636 -0.000024616 36 1 0.000014789 0.000003643 0.000005497 37 1 -0.000004521 0.000010480 0.000000833 38 1 0.000004396 0.000005681 -0.000001755 39 1 -0.000012873 0.000002129 -0.000006362 40 1 -0.000005937 -0.000001351 0.000002650 41 1 -0.000005575 0.000003379 -0.000008377 42 1 0.000018965 -0.000022708 -0.000021645 43 1 -0.000007504 -0.000014287 0.000006357 44 1 0.000001162 -0.000007555 0.000011507 45 1 0.000012177 0.000018145 -0.000028564 46 1 0.000015174 0.000005820 0.000001217 47 1 -0.000013251 -0.000005998 0.000002971 48 1 -0.000009123 -0.000000224 0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118617 RMS 0.000037721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097845 RMS 0.000022358 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= -1.39D-06 DEPred=-1.43D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 4.2426D-01 3.0021D-02 Trust test= 9.74D-01 RLast= 1.00D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00218 0.00364 0.00437 0.00681 0.00773 Eigenvalues --- 0.00997 0.01173 0.01275 0.01497 0.01640 Eigenvalues --- 0.01701 0.01711 0.01796 0.01824 0.01984 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 0.02389 0.02509 0.02527 0.02588 Eigenvalues --- 0.02682 0.02881 0.03879 0.04852 0.04905 Eigenvalues --- 0.05385 0.05617 0.05683 0.05756 0.05851 Eigenvalues --- 0.06672 0.07557 0.08589 0.09317 0.12788 Eigenvalues --- 0.14596 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16016 0.16043 0.16083 0.16257 0.17028 Eigenvalues --- 0.17547 0.18759 0.19824 0.21980 0.22309 Eigenvalues --- 0.22610 0.23054 0.23337 0.23668 0.24124 Eigenvalues --- 0.24237 0.24582 0.24811 0.24929 0.25000 Eigenvalues --- 0.25011 0.25069 0.25169 0.25781 0.25876 Eigenvalues --- 0.26910 0.27753 0.29048 0.29622 0.29910 Eigenvalues --- 0.30781 0.31988 0.33397 0.33540 0.34428 Eigenvalues --- 0.34444 0.34479 0.34558 0.34782 0.35075 Eigenvalues --- 0.35373 0.35403 0.35421 0.35470 0.35483 Eigenvalues --- 0.35532 0.35615 0.35833 0.35840 0.35976 Eigenvalues --- 0.36157 0.40044 0.41213 0.41691 0.42397 Eigenvalues --- 0.42952 0.43126 0.45076 0.45784 0.46209 Eigenvalues --- 0.46751 0.46926 0.47539 0.47624 0.47684 Eigenvalues --- 0.48012 0.48177 0.48700 0.49607 0.52277 Eigenvalues --- 0.52881 0.53594 0.55560 0.56923 0.60420 Eigenvalues --- 0.62968 0.65205 1.26791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.07785909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47793 -0.22992 0.00864 -0.12789 -0.07600 RFO-DIIS coefs: -0.02517 -0.00264 -0.00701 -0.01794 Iteration 1 RMS(Cart)= 0.00419920 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30080 0.00009 -0.00019 0.00032 0.00013 3.30092 R2 3.23273 -0.00005 0.00012 -0.00022 -0.00009 3.23264 R3 2.55159 0.00000 -0.00002 -0.00002 -0.00003 2.55156 R4 2.53106 -0.00002 -0.00002 -0.00000 -0.00002 2.53104 R5 2.65435 -0.00001 0.00008 -0.00005 0.00003 2.65438 R6 1.84550 0.00000 0.00008 -0.00002 0.00006 1.84556 R7 2.55048 -0.00007 0.00008 -0.00019 -0.00011 2.55037 R8 2.73661 0.00002 0.00009 0.00003 0.00013 2.73674 R9 2.53364 0.00005 -0.00006 0.00011 0.00005 2.53369 R10 2.45383 0.00002 -0.00002 0.00007 0.00004 2.45387 R11 2.60088 0.00006 -0.00007 0.00014 0.00007 2.60096 R12 2.49968 0.00001 -0.00001 0.00002 0.00001 2.49969 R13 2.50131 0.00002 -0.00000 0.00004 0.00003 2.50134 R14 2.55586 0.00004 -0.00009 0.00012 0.00003 2.55589 R15 2.19706 0.00010 -0.00004 0.00010 0.00005 2.19712 R16 2.94761 0.00002 0.00010 -0.00002 0.00007 2.94769 R17 2.92113 0.00005 -0.00001 0.00015 0.00015 2.92127 R18 2.89766 0.00002 -0.00004 0.00013 0.00009 2.89775 R19 2.89056 -0.00001 0.00000 -0.00002 -0.00002 2.89053 R20 2.84350 -0.00001 0.00006 -0.00006 -0.00000 2.84349 R21 2.06806 -0.00003 0.00003 -0.00010 -0.00007 2.06799 R22 2.06558 -0.00000 0.00001 -0.00001 0.00000 2.06559 R23 2.05976 -0.00002 0.00005 -0.00010 -0.00005 2.05971 R24 2.63666 -0.00002 0.00006 -0.00004 0.00002 2.63667 R25 2.63837 0.00007 -0.00010 0.00017 0.00007 2.63844 R26 2.06167 0.00002 -0.00005 0.00008 0.00002 2.06170 R27 2.06550 -0.00002 0.00002 -0.00007 -0.00005 2.06545 R28 2.06553 -0.00001 0.00000 -0.00003 -0.00003 2.06550 R29 2.61656 -0.00001 -0.00004 -0.00001 -0.00005 2.61651 R30 2.62906 -0.00003 0.00006 -0.00008 -0.00002 2.62904 R31 2.04877 -0.00000 0.00001 -0.00001 -0.00000 2.04877 R32 2.59449 -0.00000 0.00001 -0.00000 0.00000 2.59450 R33 2.77701 0.00000 0.00006 -0.00001 0.00005 2.77706 R34 2.62013 0.00002 0.00004 0.00002 0.00006 2.62020 R35 2.04740 0.00001 0.00000 0.00002 0.00002 2.04742 R36 2.61839 0.00004 -0.00006 0.00009 0.00003 2.61842 R37 2.04867 0.00001 -0.00000 0.00003 0.00003 2.04870 R38 2.04323 -0.00002 0.00004 -0.00008 -0.00004 2.04319 R39 2.04226 0.00000 -0.00001 0.00001 -0.00000 2.04226 R40 2.65087 0.00005 -0.00003 0.00013 0.00010 2.65097 R41 2.64997 0.00005 0.00000 0.00011 0.00012 2.65009 R42 2.04371 -0.00001 0.00002 -0.00004 -0.00002 2.04369 R43 2.61610 0.00002 -0.00007 0.00006 -0.00000 2.61610 R44 2.05023 -0.00003 0.00005 -0.00011 -0.00006 2.05017 R45 2.61788 -0.00002 -0.00000 -0.00005 -0.00005 2.61783 R46 2.04876 -0.00001 -0.00001 -0.00004 -0.00005 2.04872 R47 2.65014 0.00003 0.00001 0.00007 0.00008 2.65022 R48 2.04984 -0.00001 0.00002 -0.00003 -0.00001 2.04983 R49 2.64793 0.00004 -0.00005 0.00010 0.00006 2.64799 R50 2.05010 -0.00001 0.00003 -0.00003 0.00000 2.05010 R51 2.69925 -0.00006 0.00004 -0.00017 -0.00013 2.69912 A1 1.56396 -0.00001 0.00006 -0.00011 -0.00005 1.56391 A2 1.86904 0.00001 -0.00024 0.00002 -0.00023 1.86881 A3 2.09752 0.00004 0.00022 0.00011 0.00032 2.09785 A4 1.91102 -0.00002 -0.00005 -0.00002 -0.00007 1.91095 A5 2.27384 -0.00002 -0.00010 -0.00006 -0.00017 2.27367 A6 1.95544 -0.00003 0.00009 -0.00015 -0.00006 1.95538 A7 1.79358 0.00000 0.00021 -0.00021 -0.00000 1.79357 A8 1.79175 -0.00009 0.00032 -0.00054 -0.00021 1.79153 A9 1.87381 -0.00002 -0.00001 -0.00023 -0.00024 1.87357 A10 1.90439 0.00005 -0.00014 0.00047 0.00033 1.90472 A11 1.93157 -0.00002 0.00013 -0.00001 0.00012 1.93169 A12 1.91993 -0.00005 0.00031 -0.00054 -0.00023 1.91970 A13 1.90875 0.00002 -0.00016 0.00008 -0.00008 1.90867 A14 1.92476 0.00000 -0.00012 0.00021 0.00009 1.92485 A15 1.94169 0.00003 -0.00016 0.00021 0.00006 1.94174 A16 1.96955 -0.00001 0.00010 -0.00021 -0.00011 1.96944 A17 1.85553 -0.00002 0.00009 -0.00018 -0.00008 1.85545 A18 1.92053 -0.00003 0.00019 -0.00024 -0.00005 1.92048 A19 1.90025 0.00000 -0.00007 0.00014 0.00008 1.90033 A20 1.87274 0.00002 -0.00017 0.00029 0.00013 1.87287 A21 1.94405 0.00008 0.00006 0.00027 0.00033 1.94438 A22 1.89321 -0.00002 0.00011 0.00003 0.00014 1.89335 A23 1.87768 -0.00003 -0.00016 -0.00015 -0.00031 1.87737 A24 1.89614 -0.00001 -0.00000 0.00008 0.00008 1.89621 A25 1.94610 -0.00002 -0.00006 -0.00009 -0.00016 1.94595 A26 1.90573 0.00001 0.00006 -0.00015 -0.00009 1.90564 A27 2.14651 0.00004 -0.00025 0.00028 0.00003 2.14654 A28 2.10663 -0.00002 0.00016 -0.00015 0.00002 2.10664 A29 2.03004 -0.00002 0.00009 -0.00014 -0.00005 2.02999 A30 1.92512 0.00003 -0.00012 0.00031 0.00019 1.92532 A31 1.93070 -0.00000 -0.00005 -0.00001 -0.00006 1.93064 A32 1.92010 -0.00002 0.00006 -0.00016 -0.00011 1.92000 A33 1.89956 -0.00001 0.00002 -0.00002 -0.00001 1.89956 A34 1.89645 -0.00001 0.00006 -0.00006 -0.00000 1.89645 A35 1.89115 0.00000 0.00004 -0.00006 -0.00002 1.89113 A36 1.98262 0.00001 -0.00004 0.00008 0.00003 1.98266 A37 2.10940 -0.00000 0.00010 -0.00008 0.00001 2.10941 A38 2.19086 -0.00000 -0.00005 -0.00000 -0.00005 2.19081 A39 2.08241 0.00000 -0.00004 0.00005 0.00001 2.08242 A40 2.04302 -0.00003 0.00012 -0.00017 -0.00005 2.04297 A41 2.15776 0.00003 -0.00008 0.00012 0.00004 2.15779 A42 2.13392 0.00001 -0.00004 0.00007 0.00004 2.13396 A43 2.05658 0.00001 -0.00001 0.00010 0.00008 2.05666 A44 2.09266 -0.00002 0.00005 -0.00017 -0.00012 2.09254 A45 2.00095 -0.00000 -0.00001 0.00000 -0.00001 2.00094 A46 2.07727 0.00002 -0.00000 0.00009 0.00009 2.07736 A47 2.20496 -0.00002 0.00002 -0.00009 -0.00008 2.20488 A48 2.04863 -0.00000 0.00002 -0.00002 -0.00000 2.04862 A49 2.11049 0.00000 0.00003 0.00002 0.00005 2.11054 A50 2.12407 -0.00000 -0.00005 0.00001 -0.00005 2.12403 A51 2.06646 -0.00000 -0.00001 -0.00001 -0.00002 2.06644 A52 2.12148 0.00000 0.00000 0.00000 0.00001 2.12149 A53 2.09525 -0.00000 0.00000 0.00001 0.00001 2.09526 A54 1.92664 0.00005 -0.00016 0.00032 0.00016 1.92680 A55 2.14426 -0.00005 0.00015 -0.00034 -0.00019 2.14407 A56 2.21226 0.00000 0.00001 0.00002 0.00003 2.21229 A57 1.92178 0.00004 -0.00009 0.00018 0.00009 1.92187 A58 2.10733 -0.00003 0.00008 -0.00022 -0.00014 2.10720 A59 2.25406 -0.00000 0.00001 0.00004 0.00005 2.25411 A60 2.06884 0.00001 -0.00005 0.00007 0.00001 2.06885 A61 2.08479 -0.00001 0.00004 -0.00005 -0.00001 2.08478 A62 2.12956 -0.00001 0.00002 -0.00002 -0.00000 2.12956 A63 2.12475 -0.00002 0.00003 -0.00009 -0.00006 2.12469 A64 2.08544 0.00001 -0.00002 0.00007 0.00005 2.08549 A65 2.07299 0.00001 -0.00002 0.00003 0.00001 2.07300 A66 2.00175 0.00005 -0.00032 0.00046 0.00014 2.00189 A67 2.12304 -0.00003 0.00014 -0.00025 -0.00011 2.12292 A68 2.15839 -0.00002 0.00019 -0.00021 -0.00002 2.15837 A69 2.10938 -0.00001 0.00001 -0.00002 -0.00001 2.10937 A70 2.10113 0.00002 0.00002 0.00010 0.00012 2.10125 A71 2.07265 -0.00001 -0.00003 -0.00008 -0.00011 2.07254 A72 2.11003 0.00001 -0.00003 0.00007 0.00004 2.11008 A73 2.07373 0.00000 -0.00004 0.00005 0.00001 2.07374 A74 2.09942 -0.00001 0.00007 -0.00013 -0.00006 2.09937 A75 2.09093 -0.00003 0.00006 -0.00014 -0.00008 2.09085 A76 2.09897 0.00000 0.00002 -0.00005 -0.00003 2.09894 A77 2.09328 0.00003 -0.00008 0.00019 0.00011 2.09339 A78 2.09019 -0.00003 0.00008 -0.00019 -0.00011 2.09008 A79 2.10014 0.00001 -0.00003 0.00002 -0.00000 2.10013 A80 2.09286 0.00002 -0.00005 0.00016 0.00011 2.09297 A81 2.09284 0.00005 -0.00010 0.00024 0.00014 2.09298 A82 2.09464 -0.00004 0.00003 -0.00013 -0.00009 2.09454 A83 2.09571 -0.00001 0.00007 -0.00012 -0.00005 2.09566 A84 3.14111 0.00004 0.00086 -0.00047 0.00039 3.14150 A85 3.14115 0.00001 0.00001 0.00058 0.00059 3.14174 D1 0.00665 -0.00000 0.00002 -0.00003 -0.00001 0.00664 D2 3.12321 -0.00000 0.00021 -0.00036 -0.00015 3.12306 D3 -0.00448 0.00000 0.00006 -0.00001 0.00005 -0.00443 D4 3.13245 0.00000 0.00041 0.00006 0.00047 3.13292 D5 -2.81157 0.00002 -0.00302 0.00078 -0.00224 -2.81381 D6 -0.73136 -0.00002 -0.00274 0.00027 -0.00247 -0.73383 D7 1.38960 0.00001 -0.00290 0.00083 -0.00207 1.38754 D8 3.10324 0.00002 0.00105 0.00082 0.00187 3.10511 D9 0.00033 0.00000 -0.00034 0.00023 -0.00011 0.00022 D10 -0.98492 -0.00002 0.00243 -0.00104 0.00139 -0.98353 D11 1.10111 0.00000 0.00254 -0.00076 0.00178 1.10289 D12 -3.12266 -0.00002 0.00258 -0.00100 0.00158 -3.12108 D13 2.10887 0.00000 0.00416 -0.00032 0.00384 2.11271 D14 -2.08829 0.00002 0.00426 -0.00003 0.00423 -2.08406 D15 -0.02886 0.00000 0.00431 -0.00028 0.00403 -0.02484 D16 -0.00567 0.00001 0.00037 0.00009 0.00046 -0.00520 D17 -3.13922 -0.00000 0.00005 -0.00008 -0.00003 -3.13925 D18 -3.10343 -0.00001 -0.00121 -0.00058 -0.00179 -3.10522 D19 0.04620 -0.00002 -0.00154 -0.00075 -0.00229 0.04392 D20 -0.00680 0.00000 -0.00009 0.00006 -0.00003 -0.00683 D21 -3.12199 0.00000 -0.00030 0.00041 0.00011 -3.12187 D22 0.00328 0.00000 0.00014 -0.00007 0.00007 0.00335 D23 -3.13446 -0.00000 -0.00025 0.00002 -0.00022 -3.13469 D24 0.00516 -0.00001 0.00021 -0.00049 -0.00027 0.00488 D25 -3.14147 0.00000 0.00020 0.00006 0.00027 -3.14121 D26 0.00817 -0.00001 -0.00022 -0.00036 -0.00059 0.00759 D27 3.14134 -0.00000 0.00012 -0.00019 -0.00007 3.14127 D28 -0.00843 0.00001 -0.00000 0.00054 0.00054 -0.00789 D29 3.13831 0.00000 0.00001 -0.00002 -0.00001 3.13830 D30 -0.92445 0.00002 -0.00102 0.00025 -0.00077 -0.92522 D31 1.24410 0.00000 -0.00082 -0.00006 -0.00088 1.24322 D32 -2.99080 0.00001 -0.00091 0.00007 -0.00084 -2.99164 D33 -2.99466 -0.00001 -0.00102 0.00012 -0.00090 -2.99556 D34 -0.82611 -0.00003 -0.00082 -0.00019 -0.00101 -0.82711 D35 1.22217 -0.00002 -0.00091 -0.00006 -0.00097 1.22121 D36 1.17213 0.00000 -0.00096 0.00015 -0.00081 1.17132 D37 -2.94250 -0.00002 -0.00077 -0.00015 -0.00092 -2.94342 D38 -0.89422 -0.00001 -0.00086 -0.00002 -0.00088 -0.89510 D39 1.16699 0.00002 0.00003 0.00028 0.00031 1.16730 D40 -0.91730 0.00000 -0.00014 0.00002 -0.00012 -0.91741 D41 -3.01835 0.00001 -0.00017 0.00021 0.00004 -3.01831 D42 -3.06488 0.00000 0.00011 -0.00004 0.00008 -3.06480 D43 1.13402 -0.00002 -0.00006 -0.00029 -0.00035 1.13367 D44 -0.96703 -0.00000 -0.00009 -0.00010 -0.00019 -0.96722 D45 -0.95810 0.00000 0.00004 -0.00015 -0.00011 -0.95821 D46 -3.04238 -0.00002 -0.00013 -0.00041 -0.00054 -3.04292 D47 1.13974 -0.00000 -0.00016 -0.00022 -0.00038 1.13937 D48 -3.09528 -0.00002 0.00042 -0.00044 -0.00002 -3.09529 D49 0.05034 -0.00002 0.00038 -0.00021 0.00017 0.05051 D50 1.12710 -0.00000 0.00046 -0.00021 0.00025 1.12735 D51 -2.01048 -0.00000 0.00042 0.00002 0.00044 -2.01003 D52 -0.98637 0.00004 0.00025 0.00028 0.00053 -0.98583 D53 2.15924 0.00004 0.00021 0.00051 0.00072 2.15997 D54 1.12635 0.00000 0.00053 -0.00021 0.00032 1.12667 D55 -0.97619 -0.00001 0.00061 -0.00037 0.00024 -0.97595 D56 -3.06499 0.00000 0.00056 -0.00019 0.00037 -3.06461 D57 -1.06967 0.00001 0.00038 0.00009 0.00046 -1.06920 D58 3.11098 0.00000 0.00046 -0.00008 0.00038 3.11136 D59 1.02218 0.00001 0.00041 0.00010 0.00051 1.02270 D60 -3.11760 -0.00000 0.00051 -0.00022 0.00029 -3.11730 D61 1.06305 -0.00001 0.00060 -0.00038 0.00022 1.06326 D62 -1.02575 -0.00000 0.00055 -0.00020 0.00035 -1.02540 D63 1.92202 -0.00000 -0.00190 0.00029 -0.00161 1.92041 D64 -1.24776 -0.00001 -0.00168 -0.00008 -0.00176 -1.24952 D65 -2.18104 0.00001 -0.00189 0.00023 -0.00166 -2.18270 D66 0.93237 0.00000 -0.00167 -0.00014 -0.00181 0.93055 D67 -0.11609 0.00001 -0.00196 0.00044 -0.00152 -0.11761 D68 2.99732 0.00000 -0.00174 0.00007 -0.00168 2.99564 D69 -0.00167 0.00000 -0.00019 0.00017 -0.00002 -0.00169 D70 3.14073 0.00000 -0.00017 0.00028 0.00011 3.14085 D71 3.13607 0.00000 -0.00015 -0.00005 -0.00020 3.13587 D72 -0.00471 0.00000 -0.00013 0.00006 -0.00007 -0.00478 D73 3.14158 -0.00000 0.00007 -0.00010 -0.00003 3.14155 D74 0.00835 -0.00000 0.00009 -0.00015 -0.00006 0.00830 D75 0.00375 0.00000 0.00003 0.00012 0.00015 0.00389 D76 -3.12948 0.00000 0.00006 0.00006 0.00012 -3.12936 D77 -3.13859 -0.00000 0.00013 -0.00004 0.00009 -3.13850 D78 0.00295 -0.00000 0.00005 0.00003 0.00008 0.00303 D79 0.00221 -0.00000 0.00010 -0.00014 -0.00003 0.00217 D80 -3.13944 -0.00000 0.00003 -0.00008 -0.00005 -3.13948 D81 -0.00041 -0.00000 0.00009 -0.00021 -0.00012 -0.00053 D82 -3.14083 0.00000 -0.00003 0.00005 0.00001 -3.14082 D83 3.13265 -0.00000 0.00006 -0.00015 -0.00009 3.13255 D84 -0.00777 0.00000 -0.00006 0.00010 0.00004 -0.00774 D85 0.00177 -0.00000 -0.00012 0.00005 -0.00008 0.00169 D86 -3.13466 -0.00000 -0.00052 -0.00003 -0.00055 -3.13520 D87 3.13918 -0.00000 0.00030 -0.00006 0.00024 3.13942 D88 0.00275 -0.00000 -0.00010 -0.00013 -0.00023 0.00253 D89 -3.04340 -0.00002 -0.00309 -0.00104 -0.00413 -3.04753 D90 0.09871 -0.00002 -0.00300 -0.00127 -0.00428 0.09443 D91 0.10254 -0.00002 -0.00352 -0.00094 -0.00446 0.09808 D92 -3.03854 -0.00002 -0.00344 -0.00117 -0.00461 -3.04315 D93 -3.14141 -0.00000 0.00008 -0.00017 -0.00009 -3.14150 D94 0.00148 0.00000 0.00002 0.00005 0.00007 0.00155 D95 0.00023 -0.00000 0.00016 -0.00023 -0.00007 0.00016 D96 -3.14006 -0.00000 0.00010 -0.00002 0.00008 -3.13998 D97 3.14057 0.00001 -0.00017 0.00034 0.00016 3.14073 D98 -0.00234 0.00000 -0.00011 0.00012 0.00001 -0.00233 D99 -0.00218 0.00000 -0.00006 0.00009 0.00003 -0.00215 D100 3.13810 -0.00000 0.00001 -0.00013 -0.00012 3.13798 D101 -3.13647 -0.00000 -0.00008 -0.00023 -0.00032 -3.13678 D102 0.01246 -0.00001 -0.00026 -0.00036 -0.00062 0.01184 D103 0.00462 -0.00000 -0.00017 -0.00000 -0.00017 0.00445 D104 -3.12964 -0.00000 -0.00034 -0.00014 -0.00048 -3.13012 D105 3.13750 0.00000 0.00004 0.00021 0.00025 3.13775 D106 -0.00216 0.00000 0.00001 0.00020 0.00022 -0.00195 D107 -0.00360 0.00000 0.00012 -0.00001 0.00011 -0.00349 D108 3.13993 0.00000 0.00009 -0.00002 0.00007 3.14000 D109 -0.00249 0.00000 0.00012 0.00001 0.00013 -0.00236 D110 -3.14051 -0.00000 -0.00002 -0.00002 -0.00004 -3.14055 D111 3.13189 0.00000 0.00029 0.00014 0.00043 3.13232 D112 -0.00613 0.00000 0.00016 0.00011 0.00026 -0.00587 D113 0.00046 0.00000 -0.00002 0.00001 -0.00001 0.00045 D114 -3.13979 -0.00000 -0.00004 -0.00001 -0.00005 -3.13984 D115 3.14009 0.00000 0.00001 0.00002 0.00003 3.14012 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D117 -0.00074 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D118 -3.14092 -0.00000 -0.00010 0.00001 -0.00009 -3.14100 D119 3.13730 0.00000 0.00012 0.00002 0.00014 3.13745 D120 -0.00288 0.00000 0.00003 0.00005 0.00008 -0.00280 D121 0.00174 -0.00000 -0.00003 -0.00000 -0.00004 0.00171 D122 -3.14126 0.00000 0.00005 -0.00002 0.00003 -3.14123 D123 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14119 D124 -0.00101 0.00000 0.00007 -0.00000 0.00007 -0.00094 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.025286 0.000006 NO RMS Displacement 0.004199 0.000004 NO Predicted change in Energy=-5.265178D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751620 -1.688526 2.573169 2 9 0 -3.565865 -1.122793 1.733987 3 9 0 -6.996655 -1.101518 -1.442295 4 8 0 -0.861633 0.284852 -1.251558 5 7 0 -2.134009 2.035818 0.726884 6 7 0 1.550483 -1.021678 0.234246 7 7 0 -1.831883 2.734994 -0.387244 8 7 0 -3.512941 3.734448 0.730505 9 7 0 8.651522 0.929211 -1.677416 10 6 0 -1.553709 -0.209952 -0.133879 11 6 0 -0.884533 -1.560746 0.266979 12 6 0 -1.433266 0.804339 1.026476 13 6 0 -3.028513 -0.454833 -0.475011 14 6 0 -0.803003 -2.514662 -0.925953 15 6 0 0.479459 -1.378848 0.875746 16 6 0 -3.962336 -0.895213 0.463504 17 6 0 -3.504617 -0.246179 -1.770839 18 6 0 2.651282 -0.964822 1.058502 19 6 0 -5.296809 -1.119746 0.170447 20 6 0 -4.835521 -0.458112 -2.116228 21 6 0 -3.137754 2.642047 1.376997 22 6 0 2.403596 -1.294598 2.368040 23 6 0 -5.710439 -0.891760 -1.133182 24 6 0 3.947160 -0.567052 0.490988 25 6 0 -2.688567 3.741850 -0.341719 26 6 0 5.125924 -0.596862 1.250967 27 6 0 4.015554 -0.144926 -0.844589 28 6 0 6.336225 -0.212721 0.699504 29 6 0 5.220936 0.240791 -1.407900 30 6 0 6.390437 0.209857 -0.636653 31 6 0 7.636854 0.606493 -1.210416 32 1 0 -1.526321 -2.006135 1.033334 33 1 0 -0.376077 1.035784 1.179990 34 1 0 -1.850413 0.405024 1.950886 35 1 0 -0.147676 -2.103755 -1.695361 36 1 0 -1.794164 -2.677689 -1.356823 37 1 0 -0.403757 -3.480496 -0.605866 38 1 0 -1.065165 1.237855 -1.316073 39 1 0 -2.797378 0.085046 -2.522846 40 1 0 -5.985081 -1.460243 0.934775 41 1 0 -5.192642 -0.293078 -3.126452 42 1 0 -3.550406 2.263806 2.302019 43 1 0 3.086232 -1.322918 3.205390 44 1 0 -2.709723 4.503755 -1.108950 45 1 0 5.105017 -0.929079 2.283539 46 1 0 3.105246 -0.123048 -1.432983 47 1 0 7.241959 -0.240486 1.295741 48 1 0 5.262947 0.567321 -2.441605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434519 0.000000 3 F 8.746674 4.675419 0.000000 4 O 4.596231 4.267062 6.292607 0.000000 5 N 5.060273 3.611273 6.180092 2.932415 0.000000 6 N 2.559967 5.332586 8.710381 3.119765 4.813155 7 N 5.916593 4.731685 6.519726 2.773377 1.349596 8 N 7.140766 4.960098 6.343808 4.780975 2.187878 9 N 9.344970 12.849629 15.781146 9.544458 11.105536 10 C 3.850823 2.893264 5.668554 1.404637 2.474095 11 C 2.830520 3.087630 6.363218 2.390127 3.835098 12 C 3.657918 2.960134 6.377964 2.405425 1.448219 13 C 5.010270 2.369513 4.135214 2.417752 2.906550 14 C 3.917042 4.079950 6.373767 2.818996 5.020988 15 C 1.746774 4.143283 7.832146 3.015268 4.302595 16 C 5.225075 1.350225 3.589113 3.734748 3.464547 17 C 6.250306 3.613310 3.610246 2.745362 3.650301 18 C 2.535090 6.255730 9.967716 4.386186 5.657988 19 C 6.533000 2.332559 2.343234 4.864749 4.502278 20 C 7.397332 4.108282 2.353435 4.134179 4.647703 21 C 5.942383 3.805883 6.070733 4.200761 1.340769 22 C 1.710638 6.005498 10.144982 5.124243 5.863014 23 C 7.492001 3.587928 1.339366 4.990926 4.982109 24 C 3.975507 7.635407 11.126110 5.185238 6.619003 25 C 7.058360 5.361246 6.574884 4.014515 2.088059 26 C 4.698349 8.721073 12.428406 6.549113 7.740304 27 C 4.971623 8.067416 11.069827 4.912971 6.711356 28 C 6.072597 9.997489 13.533032 7.474181 8.763649 29 C 6.288558 9.430731 12.291155 6.084737 7.866044 30 C 6.760405 10.321040 13.475274 7.278479 8.823807 31 C 8.184685 11.711570 14.734675 8.504671 10.063095 32 H 2.767848 2.330440 6.072201 3.303204 4.098852 33 H 3.261060 3.891159 7.434816 2.590770 2.072607 34 H 3.397170 2.307390 6.345640 3.353770 2.058664 35 H 4.381952 4.940317 6.926545 2.532221 5.191229 36 H 4.785843 3.887124 5.436684 3.107627 5.164734 37 H 3.827835 4.586132 7.058715 3.847650 5.932935 38 H 5.195249 4.596633 6.377396 0.976628 2.439846 39 H 6.458352 4.491110 4.495492 2.324479 3.847897 40 H 6.936829 2.570062 2.608147 5.837391 5.205422 41 H 8.352677 5.192177 2.597002 4.754669 5.443087 42 H 5.848237 3.433941 6.100977 4.875824 2.130541 43 H 2.446177 6.815825 11.104711 6.167248 6.683938 44 H 7.992699 6.361864 7.064559 4.608136 3.129288 45 H 4.428623 8.690439 12.663413 7.040699 7.976045 46 H 4.903013 7.452042 10.149182 3.991920 6.064283 47 H 6.771495 10.852631 14.525025 8.510753 9.665089 48 H 7.112586 9.911609 12.412957 6.245517 8.179901 6 7 8 9 10 6 N 0.000000 7 N 5.093058 0.000000 8 N 6.964572 2.252604 0.000000 9 N 7.608231 10.715745 12.713835 0.000000 10 C 3.229616 2.968886 4.488211 10.383975 0.000000 11 C 2.494187 4.447344 5.929795 10.045740 1.559849 12 C 3.586743 2.425887 3.605300 10.441723 1.545871 13 C 4.668143 3.408023 4.386116 11.823052 1.533422 14 C 3.018934 5.376588 7.009921 10.090243 2.550026 15 C 1.298532 4.884787 6.488925 8.867265 2.553318 16 C 5.519033 4.294299 4.659078 12.923678 2.574477 17 C 5.493251 3.687786 4.701296 12.213189 2.546958 18 C 1.376368 5.989791 7.758116 6.861158 4.435487 19 C 6.848291 5.213037 5.201832 14.218606 3.864083 20 C 6.828132 4.712447 5.237430 13.565307 3.842081 21 C 6.058739 2.196926 1.323653 12.298385 3.595252 22 C 2.314166 6.462854 7.935883 7.768373 4.805863 23 C 7.389704 5.362179 5.450150 14.487168 4.329188 24 C 2.452888 6.713578 8.614718 5.391828 5.547750 25 C 6.402537 1.322777 1.352520 11.759790 4.116775 26 C 3.741386 7.886449 9.677867 4.830545 6.832642 27 C 2.830044 6.534189 8.614447 4.831105 5.614804 28 C 4.875880 8.751460 10.610710 3.509182 7.933826 29 C 4.214581 7.550169 9.646710 3.509342 6.908119 30 C 5.069546 8.604945 10.600413 2.590977 7.971103 31 C 6.463892 9.739873 11.741772 1.162664 9.289347 32 H 3.327825 4.958802 6.082159 10.934025 2.142291 33 H 2.973082 2.731833 4.162300 9.469618 2.159844 34 H 4.067976 3.300902 3.916426 11.123398 2.193735 35 H 2.788910 5.287837 7.162015 9.307261 2.828718 36 H 4.057158 5.498968 6.958925 11.055535 2.764622 37 H 3.251250 6.381196 7.969212 10.128762 3.498803 38 H 3.788217 1.921460 4.051305 9.728300 1.931943 39 H 5.265955 3.537683 4.941099 11.511068 2.709409 40 H 7.580753 6.049529 5.756563 15.058658 4.726765 41 H 7.569338 5.288401 5.823958 13.973352 4.712137 42 H 6.410082 3.226061 2.152637 12.903646 4.004981 43 H 3.358120 7.318574 8.674739 7.738627 5.823956 44 H 7.105205 2.102374 2.149555 11.923858 4.950370 45 H 4.104009 8.287285 9.921169 5.632061 7.120371 46 H 2.450403 5.799761 7.959985 5.650502 4.837467 47 H 5.842083 9.696419 11.479872 3.492094 8.911146 48 H 4.844325 7.697781 9.854400 3.492476 7.238547 11 12 13 14 15 11 C 0.000000 12 C 2.543929 0.000000 13 C 2.523934 2.526815 0.000000 14 C 1.529604 3.901920 3.065801 0.000000 15 C 1.504712 2.906465 3.870945 2.486143 0.000000 16 C 3.155064 3.098646 1.395267 3.812426 4.487024 17 C 3.570102 3.635802 1.396202 3.627474 4.915304 18 C 3.672005 4.451347 5.905237 4.274594 2.218475 19 C 4.435311 4.400211 2.450284 4.831374 5.824934 20 C 4.744026 4.800595 2.441082 4.680529 6.168361 21 C 4.896184 2.530872 3.610060 6.111161 5.431673 22 C 3.911149 4.574586 6.188372 4.756177 2.436461 23 C 5.069256 5.082822 2.795858 5.172976 6.525939 24 C 4.937900 5.578211 7.043135 5.325876 3.582178 25 C 5.634055 3.475156 4.212538 6.560536 6.143302 26 C 6.166271 6.710941 8.336307 6.600691 4.726725 27 C 5.220247 5.838803 7.060560 5.370360 4.121417 28 C 7.358233 7.842596 9.441209 7.675261 5.974330 29 C 6.582363 7.107895 8.331121 6.641734 5.506348 30 C 7.541669 8.020582 9.443758 7.697551 6.304839 31 C 8.915921 9.343977 10.743243 9.002984 7.715047 32 H 1.094332 2.812023 2.634051 2.149556 2.107481 33 H 2.798944 1.093061 3.463580 4.150052 2.579720 34 H 2.762738 1.089953 2.830592 4.230584 3.125129 35 H 2.165316 4.185469 3.536583 1.091002 2.743972 36 H 2.170650 4.234959 2.691152 1.092989 3.441034 37 H 2.162971 4.699387 4.007631 1.093018 2.718855 38 H 3.220380 2.410596 2.725310 3.781839 3.746607 39 H 3.761745 3.869867 2.130379 3.645007 4.942779 40 H 5.145061 5.084856 3.426317 5.606072 6.465322 41 H 5.628691 5.708244 3.426333 5.389486 7.026323 42 H 5.086793 2.870424 3.921131 6.387627 5.616315 43 H 4.945482 5.449656 7.189508 5.797793 3.496518 44 H 6.480947 4.458146 5.009102 7.275112 6.979607 45 H 6.351395 6.879977 8.601675 6.907938 4.855920 46 H 4.568937 5.244719 6.216976 4.609914 3.715107 47 H 8.297067 8.742065 10.424208 8.650389 6.870493 48 H 7.046745 7.544736 8.582575 6.970766 6.137927 16 17 18 19 20 16 C 0.000000 17 C 2.371295 0.000000 18 C 6.640693 6.812981 0.000000 19 C 1.384600 2.782743 7.999049 0.000000 20 C 2.758356 1.391228 8.147876 2.424753 0.000000 21 C 3.745211 4.287809 6.828168 4.502040 4.969509 22 C 6.656715 7.289478 1.372950 8.009758 8.556470 23 C 2.367548 2.385169 8.644489 1.386548 1.385608 24 C 7.916348 7.794087 1.469555 9.266023 9.162146 25 C 4.875779 4.314243 7.254472 5.540790 5.039641 26 C 9.127189 9.150985 2.509241 10.491630 10.516066 27 C 8.119160 7.577675 2.480972 9.418103 8.947440 28 C 10.323848 10.146226 3.778008 11.680329 11.523736 29 C 9.440611 8.746665 3.760287 10.722182 10.105569 30 C 10.469548 9.970278 4.270211 11.790292 11.342728 31 C 11.815174 11.188097 5.698504 13.121216 12.550459 32 H 2.737339 3.856746 4.305500 3.968229 4.823580 33 H 4.135620 4.487603 3.630714 5.466177 5.743120 34 H 2.891909 4.124523 4.789372 4.168037 5.118329 35 H 4.546746 3.837361 4.088410 5.564448 4.986097 36 H 3.345412 3.001550 5.341319 4.126531 3.840973 37 H 4.526668 4.629612 4.293250 5.487965 5.572839 38 H 4.013785 2.891383 4.929743 5.067034 4.210955 39 H 3.352062 1.084164 6.604254 3.866847 2.148112 40 H 2.152407 3.866135 8.651446 1.083446 3.410920 41 H 3.842396 2.165482 8.915841 3.400555 1.084123 42 H 3.678209 4.784379 7.101500 4.363708 5.346145 43 H 7.575168 8.328356 2.219582 8.917821 9.582363 44 H 5.761120 4.861257 7.958866 6.320889 5.491244 45 H 9.248273 9.540971 2.742774 10.616002 10.880903 46 H 7.358234 6.619638 2.668738 8.611558 7.977147 47 H 11.254222 11.175547 4.653522 12.619829 12.552069 48 H 9.781846 8.830736 4.628067 11.008064 10.155612 21 22 23 24 25 21 C 0.000000 22 C 6.869199 0.000000 23 C 5.040585 8.846377 0.000000 24 C 7.828111 2.536776 9.798600 0.000000 25 C 2.089335 7.657593 5.588243 7.955684 0.000000 26 C 8.876643 3.024196 11.099454 1.402834 9.078951 27 C 7.992025 3.773743 9.758892 1.402367 7.765639 28 C 9.917912 4.406818 12.204177 2.424183 9.908060 29 C 9.131778 4.955052 10.993320 2.425055 8.715182 30 C 10.037767 5.214064 12.161057 2.800851 9.746296 31 C 11.266337 6.618646 13.431342 4.229164 10.825868 32 H 4.931573 4.210935 4.841742 5.685427 6.023365 33 H 3.200898 3.816900 6.125488 4.661993 3.871176 34 H 2.644024 4.599927 5.108123 6.057069 4.134362 35 H 6.395513 4.865691 5.720953 4.889710 6.516102 36 H 6.130138 5.780028 4.310077 6.389991 6.560555 37 H 6.992282 4.637186 5.927941 5.349927 7.579737 38 H 3.676956 5.658472 5.113441 5.625527 3.139235 39 H 4.675776 7.271472 3.372126 7.416011 4.259269 40 H 5.013144 8.511850 2.162186 9.982192 6.289532 41 H 5.754874 9.428431 2.144682 9.833459 5.505068 42 H 1.081209 6.936623 5.140422 8.216269 3.149083 43 H 7.602760 1.080717 9.817867 2.946271 8.460624 44 H 3.135139 8.476814 6.173853 8.519798 1.081476 45 H 9.028733 2.727346 11.342374 2.164471 9.457775 46 H 7.383548 4.038888 8.854214 2.146537 7.049580 47 H 10.772838 5.066630 13.194258 3.407342 10.823846 48 H 9.458223 5.897060 11.147022 3.408548 8.815540 26 27 28 29 30 26 C 0.000000 27 C 2.414233 0.000000 28 C 1.384378 2.788249 0.000000 29 C 2.789312 1.385295 2.427075 0.000000 30 C 2.410995 2.410224 1.402436 1.401254 0.000000 31 C 3.716347 3.716487 2.451641 2.451407 1.428313 32 H 6.803365 6.140282 8.071394 7.518894 8.388953 33 H 5.739563 4.977893 6.844314 6.217374 7.054648 34 H 7.082580 6.521249 8.304734 7.830223 8.639738 35 H 6.225949 4.679029 7.166057 5.865282 7.015739 36 H 7.682319 6.358466 8.741154 7.598142 8.708861 37 H 6.506961 5.541960 7.603269 6.791789 7.731800 38 H 6.948774 5.286594 7.806875 6.365346 7.556745 39 H 8.802578 7.020361 9.689938 8.096957 9.380259 40 H 11.148984 10.242505 12.386535 11.573956 12.586186 41 H 11.212800 9.487872 12.147394 10.567925 11.858321 42 H 9.196023 8.540894 10.317302 9.736145 10.567633 43 H 2.916724 4.318986 4.251407 5.318327 5.294193 44 H 9.642762 8.179821 10.360735 9.008750 10.073407 45 H 1.084901 3.403969 2.130307 3.874113 3.387772 46 H 3.392820 1.084134 3.872308 2.146893 3.396682 47 H 2.146302 3.872962 1.084723 3.409668 2.159177 48 H 3.874169 2.147964 3.409832 1.084865 2.157977 31 32 33 34 35 31 C 0.000000 32 H 9.788974 0.000000 33 H 8.372896 3.255433 0.000000 34 H 10.002133 2.600121 1.779271 0.000000 35 H 8.257090 3.058752 4.263393 4.742194 0.000000 36 H 9.987561 2.497112 4.715535 4.521860 1.776212 37 H 9.039933 2.474038 4.856628 4.871043 1.774258 38 H 8.725532 4.031854 2.597307 3.461682 3.485972 39 H 10.529367 4.316831 4.525218 4.584038 3.535039 40 H 13.943829 4.493135 6.144201 4.648353 6.434829 41 H 13.002938 5.803472 6.596258 6.118595 5.547815 42 H 11.842241 4.892737 3.583762 2.543293 6.828851 43 H 6.627982 5.143953 4.653311 5.378664 5.923279 44 H 11.056699 6.954746 4.765708 5.186579 7.111058 45 H 4.579946 6.833571 5.926289 7.090028 6.693452 46 H 4.595349 5.574957 4.504457 6.023951 3.817532 47 H 2.674722 8.948134 7.725072 9.138771 8.186891 48 H 2.674470 8.049350 6.718185 8.361831 6.079998 36 37 38 39 40 36 H 0.000000 37 H 1.772475 0.000000 38 H 3.983037 4.817124 0.000000 39 H 3.162080 4.702905 2.405376 0.000000 40 H 4.929238 6.132388 6.045794 4.950203 0.000000 41 H 4.513049 6.280637 4.759968 2.498921 4.299279 42 H 6.394519 7.166184 4.507725 5.347276 4.654625 43 H 6.816704 5.600075 6.650961 8.331381 9.352180 44 H 7.243813 8.325793 3.662455 4.640234 7.104509 45 H 7.994283 6.723465 7.464847 9.304710 11.184435 46 H 5.525958 4.926427 4.388400 6.006003 9.488331 47 H 9.727670 8.518847 8.832631 10.745970 13.288066 48 H 7.842810 7.201826 6.462309 8.075149 11.917597 41 42 43 44 45 41 H 0.000000 42 H 6.221164 0.000000 43 H 10.473421 7.597738 0.000000 44 H 5.765831 4.166392 9.282065 0.000000 45 H 11.649647 9.225573 2.253977 10.104198 0.000000 46 H 8.470637 7.996563 4.791092 7.438156 4.296662 47 H 13.197646 11.124712 4.699840 11.283897 2.452841 48 H 10.513261 10.151612 6.340320 8.990826 4.958945 46 47 48 46 H 0.000000 47 H 4.957027 0.000000 48 H 2.479839 4.305438 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758991 0.0624325 0.0596242 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7204307753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000039 -0.000007 -0.000157 Rot= 1.000000 -0.000038 -0.000003 0.000023 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3445 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3364 2815. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75126937 A.U. after 8 cycles NFock= 8 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 0.000042009 -0.000018359 0.000063600 2 9 -0.000003129 -0.000003549 0.000017741 3 9 0.000011756 0.000004994 -0.000002266 4 8 -0.000086093 0.000057758 0.000021208 5 7 0.000009564 -0.000023069 -0.000040779 6 7 -0.000041229 0.000001960 -0.000008008 7 7 0.000020673 0.000002652 0.000015054 8 7 -0.000000593 0.000032186 0.000059393 9 7 0.000026775 0.000026930 -0.000013257 10 6 0.000002484 0.000041667 -0.000042400 11 6 0.000010662 -0.000017393 0.000032122 12 6 -0.000010805 -0.000002728 0.000009640 13 6 0.000013817 -0.000011680 0.000088331 14 6 0.000002627 0.000011274 0.000014633 15 6 0.000005123 0.000009304 -0.000090193 16 6 0.000019814 0.000019528 -0.000066300 17 6 -0.000026413 0.000004434 -0.000026289 18 6 0.000056936 0.000004541 0.000025938 19 6 -0.000012470 -0.000004981 -0.000006466 20 6 0.000043177 0.000018777 -0.000010964 21 6 -0.000032054 -0.000000181 0.000027508 22 6 -0.000032930 -0.000009845 -0.000030632 23 6 -0.000034070 -0.000016813 0.000031671 24 6 -0.000025804 -0.000004093 -0.000006293 25 6 0.000014018 -0.000046875 -0.000057672 26 6 -0.000020888 -0.000007039 0.000013457 27 6 0.000009733 -0.000015289 0.000015671 28 6 0.000041484 0.000010968 -0.000016292 29 6 -0.000005325 0.000012867 -0.000028021 30 6 -0.000004597 0.000009321 0.000014471 31 6 -0.000029695 -0.000040255 0.000013028 32 1 -0.000006916 0.000005662 -0.000011586 33 1 -0.000004764 0.000006487 -0.000004907 34 1 0.000010138 -0.000008827 -0.000002747 35 1 0.000002244 -0.000001035 -0.000008248 36 1 0.000002133 -0.000002816 -0.000003538 37 1 0.000003081 0.000000269 -0.000002986 38 1 0.000043651 -0.000034245 0.000020589 39 1 -0.000007644 0.000001833 -0.000004311 40 1 0.000002395 0.000000448 0.000000073 41 1 -0.000002387 0.000003245 0.000002168 42 1 0.000004933 -0.000021627 -0.000002934 43 1 -0.000006985 -0.000009499 0.000001274 44 1 -0.000000389 0.000003435 0.000007835 45 1 0.000005622 0.000007753 -0.000010080 46 1 -0.000002968 0.000002661 -0.000001333 47 1 -0.000007024 -0.000001629 -0.000005139 48 1 0.000000323 0.000000874 0.000008237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090193 RMS 0.000024882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081488 RMS 0.000014435 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= -4.59D-07 DEPred=-5.27D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.39D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00364 0.00437 0.00687 0.00763 Eigenvalues --- 0.00997 0.01143 0.01274 0.01503 0.01654 Eigenvalues --- 0.01705 0.01740 0.01796 0.01963 0.02022 Eigenvalues --- 0.02073 0.02084 0.02138 0.02144 0.02170 Eigenvalues --- 0.02180 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02217 0.02236 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02393 0.02509 0.02529 0.02674 Eigenvalues --- 0.02884 0.02934 0.03878 0.04857 0.04910 Eigenvalues --- 0.05386 0.05617 0.05691 0.05782 0.05861 Eigenvalues --- 0.06735 0.07770 0.08453 0.09344 0.12794 Eigenvalues --- 0.14656 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16028 0.16074 0.16393 0.16992 Eigenvalues --- 0.17620 0.18920 0.19631 0.21984 0.22311 Eigenvalues --- 0.22630 0.23157 0.23370 0.23634 0.24100 Eigenvalues --- 0.24284 0.24703 0.24809 0.24930 0.25000 Eigenvalues --- 0.25001 0.25142 0.25397 0.25751 0.25961 Eigenvalues --- 0.26746 0.27785 0.29042 0.29492 0.30389 Eigenvalues --- 0.31798 0.32943 0.33348 0.33877 0.34433 Eigenvalues --- 0.34444 0.34494 0.34581 0.34781 0.35048 Eigenvalues --- 0.35349 0.35403 0.35414 0.35476 0.35485 Eigenvalues --- 0.35534 0.35618 0.35837 0.35875 0.36013 Eigenvalues --- 0.36180 0.41137 0.41412 0.41679 0.42406 Eigenvalues --- 0.42948 0.43096 0.45098 0.45608 0.46329 Eigenvalues --- 0.46744 0.46853 0.47579 0.47618 0.47684 Eigenvalues --- 0.48164 0.48393 0.49077 0.49645 0.52305 Eigenvalues --- 0.53218 0.53979 0.55607 0.56973 0.60647 Eigenvalues --- 0.62980 0.65296 1.26500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.36815875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06923 0.44730 -0.36450 -0.25833 0.01539 RFO-DIIS coefs: 0.01939 0.03073 0.00848 0.01197 0.02034 Iteration 1 RMS(Cart)= 0.00162156 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30092 0.00006 0.00012 0.00011 0.00023 3.30115 R2 3.23264 -0.00003 0.00002 -0.00009 -0.00007 3.23257 R3 2.55156 0.00002 0.00005 -0.00001 0.00004 2.55160 R4 2.53104 -0.00001 -0.00008 0.00003 -0.00006 2.53098 R5 2.65438 -0.00004 -0.00010 0.00001 -0.00009 2.65429 R6 1.84556 -0.00005 0.00001 -0.00006 -0.00004 1.84551 R7 2.55037 -0.00001 -0.00007 0.00002 -0.00005 2.55032 R8 2.73674 -0.00004 -0.00004 -0.00001 -0.00006 2.73668 R9 2.53369 0.00001 0.00009 -0.00004 0.00005 2.53373 R10 2.45387 -0.00001 -0.00003 0.00000 -0.00003 2.45384 R11 2.60096 0.00004 0.00004 0.00004 0.00008 2.60104 R12 2.49969 -0.00002 0.00000 -0.00002 -0.00002 2.49967 R13 2.50134 0.00001 -0.00009 0.00009 0.00000 2.50135 R14 2.55589 0.00006 0.00002 0.00006 0.00008 2.55597 R15 2.19712 0.00004 0.00001 0.00002 0.00003 2.19715 R16 2.94769 0.00003 0.00015 -0.00001 0.00014 2.94783 R17 2.92127 -0.00005 0.00006 -0.00013 -0.00007 2.92120 R18 2.89775 -0.00001 0.00018 -0.00019 -0.00001 2.89774 R19 2.89053 -0.00001 0.00004 -0.00008 -0.00003 2.89050 R20 2.84349 -0.00000 -0.00000 -0.00001 -0.00001 2.84349 R21 2.06799 -0.00001 -0.00007 0.00005 -0.00002 2.06797 R22 2.06559 -0.00000 0.00001 -0.00001 -0.00001 2.06558 R23 2.05971 -0.00000 -0.00004 0.00002 -0.00002 2.05969 R24 2.63667 -0.00003 0.00005 -0.00012 -0.00006 2.63661 R25 2.63844 0.00003 0.00006 0.00002 0.00008 2.63852 R26 2.06170 0.00000 0.00001 0.00000 0.00001 2.06171 R27 2.06545 -0.00000 -0.00003 0.00001 -0.00002 2.06543 R28 2.06550 0.00000 -0.00002 0.00002 -0.00000 2.06550 R29 2.61651 0.00001 -0.00005 0.00005 -0.00000 2.61651 R30 2.62904 -0.00002 -0.00003 -0.00003 -0.00005 2.62899 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59450 -0.00001 -0.00002 0.00000 -0.00002 2.59448 R33 2.77706 -0.00001 0.00005 -0.00006 -0.00001 2.77705 R34 2.62020 -0.00001 0.00005 -0.00005 0.00001 2.62020 R35 2.04742 -0.00000 0.00002 -0.00002 0.00000 2.04742 R36 2.61842 0.00002 0.00002 0.00004 0.00005 2.61847 R37 2.04870 -0.00000 0.00003 -0.00002 0.00001 2.04871 R38 2.04319 -0.00000 -0.00002 0.00000 -0.00001 2.04318 R39 2.04226 -0.00000 0.00001 -0.00002 -0.00000 2.04226 R40 2.65097 0.00001 0.00003 0.00000 0.00003 2.65100 R41 2.65009 -0.00001 0.00012 -0.00010 0.00002 2.65011 R42 2.04369 0.00000 -0.00002 0.00002 -0.00000 2.04369 R43 2.61610 0.00002 -0.00004 0.00007 0.00004 2.61613 R44 2.05017 -0.00001 -0.00001 -0.00002 -0.00004 2.05013 R45 2.61783 0.00001 -0.00006 0.00005 -0.00001 2.61781 R46 2.04872 0.00000 -0.00004 0.00003 -0.00001 2.04871 R47 2.65022 -0.00001 0.00008 -0.00007 0.00000 2.65022 R48 2.04983 -0.00001 0.00001 -0.00003 -0.00002 2.04981 R49 2.64799 0.00001 0.00003 -0.00001 0.00003 2.64801 R50 2.05010 -0.00001 0.00002 -0.00004 -0.00002 2.05008 R51 2.69912 -0.00001 -0.00007 0.00002 -0.00005 2.69907 A1 1.56391 -0.00000 -0.00003 -0.00002 -0.00005 1.56386 A2 1.86881 0.00001 -0.00019 0.00026 0.00006 1.86888 A3 2.09785 -0.00003 0.00000 0.00003 0.00003 2.09787 A4 1.91095 0.00003 0.00007 -0.00005 0.00002 1.91097 A5 2.27367 0.00001 -0.00005 0.00003 -0.00002 2.27365 A6 1.95538 0.00000 0.00002 -0.00001 0.00001 1.95539 A7 1.79357 -0.00001 -0.00016 0.00016 0.00000 1.79357 A8 1.79153 -0.00001 -0.00012 0.00009 -0.00004 1.79150 A9 1.87357 0.00002 -0.00016 0.00024 0.00008 1.87365 A10 1.90472 -0.00002 -0.00011 0.00012 0.00001 1.90473 A11 1.93169 -0.00001 0.00004 -0.00005 -0.00002 1.93167 A12 1.91970 -0.00000 0.00000 -0.00008 -0.00008 1.91963 A13 1.90867 0.00000 0.00008 -0.00009 -0.00001 1.90866 A14 1.92485 0.00000 0.00014 -0.00013 0.00000 1.92485 A15 1.94174 0.00002 -0.00001 0.00006 0.00006 1.94180 A16 1.96944 0.00001 -0.00007 0.00009 0.00002 1.96945 A17 1.85545 -0.00001 -0.00004 -0.00005 -0.00008 1.85536 A18 1.92048 -0.00003 -0.00002 -0.00011 -0.00013 1.92034 A19 1.90033 0.00000 0.00012 -0.00009 0.00003 1.90035 A20 1.87287 0.00001 0.00003 0.00010 0.00012 1.87299 A21 1.94438 -0.00008 0.00000 -0.00014 -0.00014 1.94424 A22 1.89335 0.00001 0.00002 -0.00003 -0.00000 1.89335 A23 1.87737 0.00004 -0.00006 0.00014 0.00008 1.87745 A24 1.89621 0.00002 0.00001 0.00000 0.00001 1.89622 A25 1.94595 0.00002 0.00001 0.00002 0.00002 1.94597 A26 1.90564 -0.00001 0.00002 0.00001 0.00004 1.90568 A27 2.14654 0.00004 0.00013 0.00001 0.00014 2.14668 A28 2.10664 -0.00003 -0.00007 -0.00001 -0.00008 2.10657 A29 2.02999 -0.00002 -0.00006 -0.00000 -0.00006 2.02993 A30 1.92532 0.00001 0.00003 0.00003 0.00005 1.92537 A31 1.93064 0.00001 -0.00003 0.00005 0.00002 1.93066 A32 1.92000 -0.00001 -0.00003 -0.00003 -0.00006 1.91994 A33 1.89956 -0.00000 0.00001 -0.00000 0.00001 1.89957 A34 1.89645 -0.00000 0.00002 -0.00004 -0.00002 1.89643 A35 1.89113 -0.00000 -0.00000 -0.00001 -0.00001 1.89112 A36 1.98266 -0.00001 -0.00001 -0.00001 -0.00002 1.98264 A37 2.10941 -0.00000 0.00006 -0.00005 0.00001 2.10942 A38 2.19081 0.00001 -0.00005 0.00005 0.00000 2.19081 A39 2.08242 0.00000 0.00008 -0.00007 0.00000 2.08242 A40 2.04297 -0.00002 -0.00011 0.00004 -0.00006 2.04291 A41 2.15779 0.00002 0.00003 0.00003 0.00006 2.15786 A42 2.13396 0.00001 0.00003 -0.00001 0.00003 2.13398 A43 2.05666 0.00001 -0.00006 0.00007 0.00002 2.05668 A44 2.09254 -0.00001 0.00002 -0.00006 -0.00004 2.09249 A45 2.00094 -0.00001 -0.00002 -0.00002 -0.00004 2.00090 A46 2.07736 -0.00000 0.00006 -0.00006 0.00000 2.07736 A47 2.20488 0.00001 -0.00005 0.00008 0.00003 2.20492 A48 2.04862 0.00000 0.00002 -0.00001 0.00000 2.04863 A49 2.11054 -0.00000 0.00004 -0.00002 0.00002 2.11055 A50 2.12403 0.00000 -0.00005 0.00003 -0.00002 2.12401 A51 2.06644 0.00000 0.00001 0.00001 0.00002 2.06646 A52 2.12149 -0.00000 0.00003 -0.00002 0.00002 2.12150 A53 2.09526 -0.00000 -0.00004 0.00001 -0.00004 2.09523 A54 1.92680 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0.00010 0.00002 0.00305 D79 0.00217 -0.00000 -0.00002 -0.00001 -0.00003 0.00214 D80 -3.13948 0.00000 -0.00000 -0.00000 -0.00001 -3.13949 D81 -0.00053 -0.00000 0.00003 -0.00008 -0.00006 -0.00059 D82 -3.14082 0.00000 0.00003 -0.00002 0.00002 -3.14080 D83 3.13255 -0.00000 0.00004 -0.00012 -0.00008 3.13248 D84 -0.00774 -0.00000 0.00005 -0.00005 -0.00000 -0.00774 D85 0.00169 0.00000 0.00017 -0.00015 0.00002 0.00171 D86 -3.13520 -0.00000 -0.00012 -0.00013 -0.00025 -3.13546 D87 3.13942 0.00000 0.00012 0.00003 0.00015 3.13957 D88 0.00253 -0.00000 -0.00017 0.00005 -0.00012 0.00240 D89 -3.04753 -0.00001 -0.00132 -0.00064 -0.00197 -3.04949 D90 0.09443 -0.00001 -0.00133 -0.00071 -0.00204 0.09239 D91 0.09808 -0.00001 -0.00128 -0.00083 -0.00210 0.09598 D92 -3.04315 -0.00001 -0.00129 -0.00089 -0.00218 -3.04532 D93 -3.14150 0.00000 -0.00004 0.00002 -0.00002 -3.14152 D94 0.00155 -0.00000 -0.00001 0.00000 -0.00001 0.00154 D95 0.00016 -0.00000 -0.00006 0.00001 -0.00005 0.00011 D96 -3.13998 -0.00000 -0.00003 -0.00000 -0.00003 -3.14002 D97 3.14073 0.00000 0.00004 0.00003 0.00006 3.14079 D98 -0.00233 0.00000 0.00001 0.00004 0.00005 -0.00228 D99 -0.00215 -0.00000 0.00003 -0.00004 -0.00001 -0.00216 D100 3.13798 0.00000 0.00000 -0.00002 -0.00002 3.13796 D101 -3.13678 -0.00000 -0.00008 -0.00009 -0.00016 -3.13694 D102 0.01184 -0.00000 -0.00017 -0.00015 -0.00032 0.01152 D103 0.00445 -0.00000 -0.00007 -0.00002 -0.00009 0.00436 D104 -3.13012 -0.00000 -0.00016 -0.00009 -0.00025 -3.13037 D105 3.13775 0.00000 0.00006 0.00007 0.00013 3.13788 D106 -0.00195 0.00000 0.00004 0.00007 0.00011 -0.00183 D107 -0.00349 0.00000 0.00005 0.00001 0.00006 -0.00343 D108 3.14000 0.00000 0.00003 0.00001 0.00004 3.14004 D109 -0.00236 0.00000 0.00005 -0.00000 0.00004 -0.00232 D110 -3.14055 0.00000 -0.00001 0.00000 -0.00001 -3.14056 D111 3.13232 0.00000 0.00014 0.00006 0.00020 3.13252 D112 -0.00587 0.00000 0.00008 0.00007 0.00015 -0.00572 D113 0.00045 0.00000 -0.00001 0.00003 0.00002 0.00047 D114 -3.13984 -0.00000 -0.00002 -0.00002 -0.00004 -3.13987 D115 3.14012 0.00000 0.00001 0.00003 0.00004 3.14016 D116 -0.00017 -0.00000 0.00001 -0.00002 -0.00002 -0.00019 D117 -0.00076 0.00000 -0.00001 0.00005 0.00004 -0.00072 D118 -3.14100 0.00000 -0.00004 0.00007 0.00003 -3.14097 D119 3.13745 0.00000 0.00005 0.00004 0.00009 3.13753 D120 -0.00280 0.00000 0.00002 0.00007 0.00008 -0.00271 D121 0.00171 -0.00000 -0.00001 -0.00006 -0.00007 0.00164 D122 -3.14123 -0.00000 0.00002 -0.00009 -0.00007 -3.14130 D123 -3.14119 -0.00000 -0.00001 -0.00001 -0.00001 -3.14120 D124 -0.00094 -0.00000 0.00003 -0.00004 -0.00001 -0.00095 Item Value Threshold Converged? Maximum Force 0.000081 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009717 0.000006 NO RMS Displacement 0.001622 0.000004 NO Predicted change in Energy=-1.966155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751996 -1.688110 2.573469 2 9 0 -3.566962 -1.122797 1.733503 3 9 0 -6.995857 -1.102176 -1.444804 4 8 0 -0.861476 0.286026 -1.250449 5 7 0 -2.135031 2.035692 0.728051 6 7 0 1.550564 -1.021441 0.234308 7 7 0 -1.832957 2.735098 -0.385917 8 7 0 -3.513460 3.734758 0.732562 9 7 0 8.651500 0.928061 -1.678893 10 6 0 -1.553825 -0.209429 -0.133286 11 6 0 -0.884482 -1.560285 0.267374 12 6 0 -1.434079 0.804342 1.027545 13 6 0 -3.028431 -0.454518 -0.475102 14 6 0 -0.802871 -2.514070 -0.925636 15 6 0 0.479582 -1.378390 0.875970 16 6 0 -3.962706 -0.895190 0.462776 17 6 0 -3.503880 -0.245883 -1.771218 18 6 0 2.651504 -0.964600 1.058446 19 6 0 -5.296951 -1.120069 0.168950 20 6 0 -4.834508 -0.458092 -2.117387 21 6 0 -3.138484 2.642005 1.378587 22 6 0 2.403915 -1.294273 2.368017 23 6 0 -5.709918 -0.892087 -1.134893 24 6 0 3.947366 -0.567109 0.490713 25 6 0 -2.689507 3.742042 -0.340039 26 6 0 5.125868 -0.594733 1.251215 27 6 0 4.016041 -0.147565 -0.845675 28 6 0 6.336191 -0.211062 0.699427 29 6 0 5.221406 0.237690 -1.409320 30 6 0 6.390639 0.208858 -0.637560 31 6 0 7.637061 0.604942 -1.211629 32 1 0 -1.526248 -2.005758 1.033682 33 1 0 -0.377017 1.036034 1.181530 34 1 0 -1.851472 0.404532 1.951614 35 1 0 -0.147605 -2.103062 -1.695052 36 1 0 -1.794012 -2.677222 -1.356478 37 1 0 -0.403489 -3.479860 -0.605592 38 1 0 -1.064887 1.239064 -1.314454 39 1 0 -2.796311 0.085540 -2.522827 40 1 0 -5.985576 -1.460801 0.932856 41 1 0 -5.191095 -0.293085 -3.127809 42 1 0 -3.550999 2.263442 2.303529 43 1 0 3.086658 -1.322799 3.205271 44 1 0 -2.710638 4.504142 -1.107075 45 1 0 5.104773 -0.924699 2.284484 46 1 0 3.105929 -0.127354 -1.434423 47 1 0 7.241704 -0.237114 1.296062 48 1 0 5.263636 0.562179 -2.443650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436048 0.000000 3 F 8.747517 4.675402 0.000000 4 O 4.595960 4.267131 6.292496 0.000000 5 N 5.060355 3.610736 6.180222 2.932190 0.000000 6 N 2.560045 5.333566 8.710180 3.119600 4.813881 7 N 5.916478 4.730969 6.519313 2.772932 1.349571 8 N 7.140766 4.959897 6.345387 4.781120 2.187901 9 N 9.345004 12.850731 15.780254 9.544238 11.107181 10 C 3.850951 2.893417 5.668579 1.404591 2.473917 11 C 2.830631 3.088143 6.363200 2.390226 3.834990 12 C 3.658021 2.959971 6.378141 2.405365 1.448190 13 C 5.010705 2.369504 4.135244 2.417698 2.906353 14 C 3.917085 4.080057 6.373073 2.819481 5.020923 15 C 1.746893 4.144298 7.832271 3.015025 4.302794 16 C 5.226104 1.350247 3.589109 3.734707 3.464223 17 C 6.250504 3.613313 3.610219 2.745255 3.650436 18 C 2.535131 6.257000 9.967786 4.385896 5.658783 19 C 6.534075 2.332530 2.343246 4.864692 4.502128 20 C 7.397708 4.108267 2.353432 4.134038 4.647865 21 C 5.942514 3.805692 6.072047 4.200861 1.340795 22 C 1.710601 6.006945 10.145453 5.123809 5.863462 23 C 7.492792 3.587923 1.339336 4.990861 4.982195 24 C 3.975538 7.636651 11.125944 5.185021 6.620155 25 C 7.058259 5.360612 6.575074 4.014298 2.088035 26 C 4.698360 8.722198 12.428283 6.548461 7.740380 27 C 4.971701 8.068778 11.069423 4.913452 6.714083 28 C 6.072638 9.998651 13.532749 7.473655 8.764150 29 C 6.288636 9.432056 12.290566 6.085148 7.868820 30 C 6.760435 10.322260 13.474743 7.278376 8.825489 31 C 8.184691 11.712772 14.734005 8.504607 10.064948 32 H 2.768075 2.331070 6.072559 3.303248 4.098456 33 H 3.260846 3.891140 7.434959 2.590702 2.072577 34 H 3.397631 2.307209 6.345906 3.353706 2.058688 35 H 4.381978 4.940437 6.925529 2.532790 5.191395 36 H 4.785914 3.886846 5.435785 3.108328 5.164602 37 H 3.827786 4.586357 7.058113 3.848050 5.932803 38 H 5.194743 4.596609 6.377680 0.976604 2.439601 39 H 6.458215 4.491138 4.495440 2.324377 3.848193 40 H 6.938167 2.570015 2.608169 5.837348 5.205200 41 H 8.352903 5.192166 2.596978 4.754520 5.443381 42 H 5.848367 3.433919 6.102822 4.875908 2.130485 43 H 2.446073 6.817387 11.105358 6.166808 6.684468 44 H 7.992510 6.361180 7.064556 4.607869 3.129258 45 H 4.428654 8.691479 12.663504 7.039725 7.975033 46 H 4.903076 7.453465 10.148717 3.993123 6.068173 47 H 6.771519 10.853711 14.524765 8.509989 9.664959 48 H 7.112677 9.912982 12.412208 6.246357 8.183593 6 7 8 9 10 6 N 0.000000 7 N 5.093572 0.000000 8 N 6.965200 2.252643 0.000000 9 N 7.608166 10.717323 12.715302 0.000000 10 C 3.229817 2.968497 4.488481 10.384192 0.000000 11 C 2.494172 4.447102 5.930042 10.045635 1.559923 12 C 3.587589 2.425860 3.605298 10.443132 1.545832 13 C 4.668175 3.407457 4.386768 11.822920 1.533418 14 C 3.018620 5.376444 7.010332 10.089637 2.550122 15 C 1.298517 4.884770 6.489162 8.867203 2.553392 16 C 5.519445 4.293612 4.659509 12.923977 2.574542 17 C 5.492816 3.687451 4.702607 12.212286 2.546933 18 C 1.376410 5.990354 7.758669 6.861133 4.435685 19 C 6.848536 5.212431 5.202676 14.218602 3.864143 20 C 6.827662 4.712087 5.239023 13.564147 3.842053 21 C 6.059486 2.196939 1.323655 12.299980 3.595494 22 C 2.314165 6.463054 7.936069 7.768434 4.805945 23 C 7.389590 5.361741 5.451560 14.486518 4.329244 24 C 2.452921 6.714550 8.615594 5.391809 5.548009 25 C 6.403034 1.322769 1.352562 11.761355 4.116630 26 C 3.741521 7.886268 9.677369 4.830581 6.832539 27 C 2.829947 6.536965 8.617229 4.831015 5.615579 28 C 4.875990 8.751732 10.610665 3.509226 7.933837 29 C 4.214500 7.553042 9.649613 3.509249 6.908830 30 C 5.069528 8.606552 10.601904 2.590969 7.971434 31 C 6.463846 9.741695 11.743498 1.162681 9.289694 32 H 3.327859 4.958332 6.082204 10.933979 2.142282 33 H 2.974222 2.731936 4.161966 9.471420 2.159813 34 H 4.068954 3.300899 3.916465 11.125066 2.193707 35 H 2.788568 5.287915 7.162572 9.306568 2.828855 36 H 4.056895 5.498792 6.959459 11.054896 2.764759 37 H 3.250782 6.381014 7.969522 10.127911 3.498866 38 H 3.788024 1.920998 4.051453 9.728192 1.931930 39 H 5.265218 3.537597 4.942534 11.509754 2.709370 40 H 7.581188 6.048882 5.757196 15.058947 4.726839 41 H 7.568639 5.288191 5.825843 13.971686 4.712102 42 H 6.410778 3.226027 2.152700 12.905190 4.005229 43 H 3.358128 7.318864 8.674948 7.738792 5.824057 44 H 7.105576 2.102358 2.149590 11.925330 4.950175 45 H 4.104264 8.285968 9.919322 5.632082 7.119982 46 H 2.450146 5.803929 7.964172 5.650400 4.838699 47 H 5.842223 9.696008 11.478974 3.492208 8.910955 48 H 4.844194 7.701784 9.858549 3.492327 7.239539 11 12 13 14 15 11 C 0.000000 12 C 2.543890 0.000000 13 C 2.523987 2.526783 0.000000 14 C 1.529588 3.901948 3.065592 0.000000 15 C 1.504708 2.906784 3.871058 2.486008 0.000000 16 C 3.155312 3.098601 1.395233 3.812220 4.487553 17 C 3.569980 3.635949 1.396244 3.627001 4.915094 18 C 3.672034 4.452201 5.905389 4.274359 2.218505 19 C 4.435465 4.400264 2.450294 4.830954 5.825370 20 C 4.743903 4.800755 2.441111 4.679895 6.168199 21 C 4.896382 2.530856 3.610641 6.111436 5.431998 22 C 3.911141 4.575068 6.188611 4.755999 2.436460 23 C 5.069287 5.082992 2.795919 5.172401 6.526099 24 C 4.937918 5.579338 7.043239 5.325547 3.582196 25 C 5.633980 3.475121 4.212389 6.560584 6.143340 26 C 6.166404 6.711210 8.336212 6.600945 4.726828 27 C 5.220133 5.841137 7.060888 5.369232 4.121351 28 C 7.358342 7.843201 9.441130 7.675342 5.974420 29 C 6.582241 7.110196 8.331371 6.640636 5.506284 30 C 7.541628 8.022056 9.443799 7.697006 6.304818 31 C 8.915849 9.345547 10.743261 9.002359 7.714998 32 H 1.094320 2.811618 2.634261 2.149554 2.107561 33 H 2.798941 1.093057 3.463549 4.150270 2.580033 34 H 2.762651 1.089940 2.830575 4.230410 3.125641 35 H 2.165344 4.185755 3.536261 1.091010 2.743842 36 H 2.170642 4.234902 2.690916 1.092979 3.440932 37 H 2.162913 4.699323 4.007498 1.093015 2.718643 38 H 3.220417 2.410445 2.725480 3.782307 3.746253 39 H 3.761522 3.870076 2.130427 3.644557 4.942306 40 H 5.145282 5.084876 3.426318 5.605694 6.465933 41 H 5.628497 5.708457 3.426373 5.388771 7.026003 42 H 5.086957 2.870272 3.921884 6.387828 5.616623 43 H 4.945462 5.450164 7.189810 5.797581 3.496509 44 H 6.480836 4.458108 5.008861 7.275149 6.979552 45 H 6.351683 6.879394 8.601477 6.908779 4.856145 46 H 4.568675 5.247954 6.217533 4.608036 3.714931 47 H 8.297221 8.742193 10.424009 8.650760 6.870610 48 H 7.046550 7.547663 8.582962 6.969230 6.137822 16 17 18 19 20 16 C 0.000000 17 C 2.371255 0.000000 18 C 6.641341 6.812658 0.000000 19 C 1.384598 2.782724 7.999581 0.000000 20 C 2.758321 1.391199 8.147566 2.424748 0.000000 21 C 3.745638 4.288903 6.828912 4.502822 4.970809 22 C 6.657558 7.289337 1.372939 8.010592 8.556449 23 C 2.367553 2.385182 8.644615 1.386551 1.385637 24 C 7.916922 7.793625 1.469550 9.266428 9.161625 25 C 4.875394 4.314513 7.254973 5.540573 5.039952 26 C 9.127655 9.150374 2.509270 10.492017 10.515475 27 C 8.119815 7.577302 2.480964 9.418441 8.946837 28 C 10.324307 10.145556 3.778046 11.680654 11.523019 29 C 9.441190 8.746167 3.760288 10.722419 10.104794 30 C 10.470024 9.969627 4.270195 11.790515 11.341897 31 C 11.815609 11.187386 5.698463 13.121369 12.549520 32 H 2.737814 3.856897 4.305605 3.968678 4.823804 33 H 4.135626 4.487684 3.631752 5.466246 5.743213 34 H 2.891925 4.124679 4.790518 4.168168 5.118534 35 H 4.546446 3.836600 4.088136 5.563860 4.985113 36 H 3.344929 3.001177 5.341118 4.125801 3.840330 37 H 4.526582 4.629223 4.292848 5.487667 5.572300 38 H 4.013844 2.891779 4.929336 5.067185 4.211304 39 H 3.352034 1.084163 6.603559 3.866827 2.148060 40 H 2.152416 3.866117 8.652233 1.083447 3.410919 41 H 3.842365 2.165470 8.915269 3.400548 1.084129 42 H 3.678972 4.785656 7.102220 4.364965 5.347770 43 H 7.576124 8.328288 2.219577 8.918814 9.582446 44 H 5.760633 4.861384 7.959220 6.320522 5.491386 45 H 9.248712 9.540357 2.742862 10.616474 10.880418 46 H 7.358977 6.619445 2.668685 8.611892 7.976614 47 H 11.254609 11.174786 4.653561 12.620137 12.551308 48 H 9.782465 8.830315 4.628062 11.008252 10.154797 21 22 23 24 25 21 C 0.000000 22 C 6.869603 0.000000 23 C 5.041792 8.846831 0.000000 24 C 7.829176 2.536784 9.798538 0.000000 25 C 2.089339 7.657740 5.588365 7.956571 0.000000 26 C 8.876497 3.024174 11.099378 1.402851 9.078535 27 C 7.994765 3.773818 9.758701 1.402379 7.768467 28 C 9.918201 4.406851 12.203986 2.424215 9.908116 29 C 9.134600 4.955143 10.992977 2.425079 8.718165 30 C 10.039384 5.214102 12.160711 2.800841 9.747869 31 C 11.268150 6.618663 13.430891 4.229128 10.827700 32 H 4.931528 4.211038 4.842115 5.685505 6.023079 33 H 3.200574 3.817284 6.125627 4.663430 3.871081 34 H 2.644059 4.600831 5.108362 6.058451 4.134362 35 H 6.395958 4.865483 5.720102 4.889326 6.516331 36 H 6.130445 5.779879 4.309307 6.389687 6.560640 37 H 6.992453 4.636881 5.927471 5.349387 7.579727 38 H 3.677026 5.657825 5.113742 5.625262 3.139072 39 H 4.676925 7.270941 3.372124 7.415157 4.259809 40 H 5.013744 8.512989 2.162178 9.982861 6.289189 41 H 5.756351 9.428185 2.144689 9.832612 5.505620 42 H 1.081202 6.937038 5.142086 8.217287 3.149108 43 H 7.603212 1.080715 9.818467 2.946304 8.460846 44 H 3.135143 8.476823 6.173794 8.520536 1.081475 45 H 9.027364 2.727306 11.342431 2.164503 9.456077 46 H 7.387494 4.038945 8.854022 2.146521 7.053863 47 H 10.772392 5.066643 13.194053 3.407366 10.823098 48 H 9.462071 5.897165 11.146596 3.408570 8.819818 26 27 28 29 30 26 C 0.000000 27 C 2.414253 0.000000 28 C 1.384397 2.788273 0.000000 29 C 2.789355 1.385288 2.427126 0.000000 30 C 2.410990 2.410200 1.402438 1.401267 0.000000 31 C 3.716303 3.716447 2.451583 2.451396 1.428288 32 H 6.803598 6.140181 8.071592 7.518786 8.388961 33 H 5.739860 4.980906 6.845059 6.220305 7.056520 34 H 7.083245 6.523599 8.305706 7.832581 8.641441 35 H 6.226159 4.677751 7.166087 5.864046 7.015119 36 H 7.682548 6.357420 8.741218 7.597078 8.708318 37 H 6.507340 5.540224 7.603381 6.790111 7.730966 38 H 6.947727 5.287563 7.806058 6.366257 7.556744 39 H 8.801538 7.019638 9.688833 8.096100 9.379205 40 H 11.149691 10.243052 12.387182 11.574416 12.586686 41 H 11.211894 9.486868 12.146308 10.566698 11.857059 42 H 9.195899 8.543450 10.317599 9.738790 10.569176 43 H 2.916641 4.319154 4.251432 5.318527 5.294300 44 H 9.642141 8.182598 10.360585 9.011731 10.074877 45 H 1.084882 3.403993 2.130275 3.874137 3.387734 46 H 3.392822 1.084129 3.872327 2.146888 3.396667 47 H 2.146314 3.872977 1.084714 3.409711 2.159188 48 H 3.874203 2.147965 3.409870 1.084857 2.157993 31 32 33 34 35 31 C 0.000000 32 H 9.788943 0.000000 33 H 8.374873 3.255010 0.000000 34 H 10.003926 2.599590 1.779281 0.000000 35 H 8.256392 3.058776 4.263951 4.742296 0.000000 36 H 9.986927 2.497083 4.715678 4.521502 1.776217 37 H 9.038990 2.474022 4.856727 4.870776 1.774252 38 H 8.725628 4.031807 2.596984 3.461555 3.486556 39 H 10.528261 4.316867 4.525338 4.584223 3.534238 40 H 13.944259 4.493635 6.144262 4.648457 6.434308 41 H 13.001530 5.803651 6.596387 6.118848 5.546676 42 H 11.843971 4.892668 3.583236 2.543184 6.829210 43 H 6.628074 5.144038 4.653672 5.379633 5.923042 44 H 11.058461 6.954453 4.765635 5.186574 7.111259 45 H 4.579857 6.834005 5.925454 7.089922 6.694230 46 H 4.595329 5.574676 4.508613 6.026938 3.815342 47 H 2.674673 8.948403 7.725214 9.139327 8.187210 48 H 2.674482 8.049140 6.721862 8.364685 6.078275 36 37 38 39 40 36 H 0.000000 37 H 1.772458 0.000000 38 H 3.983803 4.817486 0.000000 39 H 3.161934 4.702495 2.405953 0.000000 40 H 4.928483 6.132138 6.045896 4.950184 0.000000 41 H 4.512416 6.279990 4.760392 2.498870 4.299275 42 H 6.394749 7.166263 4.507761 5.348507 4.655738 43 H 6.816520 5.599707 6.650292 8.330897 9.353520 44 H 7.243921 8.325785 3.662272 4.640661 7.104018 45 H 7.995071 6.724756 7.463172 9.303653 11.185265 46 H 5.524249 4.923645 4.390581 6.005530 9.488813 47 H 9.728013 8.519429 8.831384 10.744755 13.288727 48 H 7.841304 7.199503 6.464012 8.074416 11.917970 41 42 43 44 45 41 H 0.000000 42 H 6.222956 0.000000 43 H 10.473271 7.598208 0.000000 44 H 5.766231 4.166433 9.282145 0.000000 45 H 11.648895 9.224262 2.253690 10.102259 0.000000 46 H 8.469690 8.000181 4.791265 7.442470 4.296674 47 H 13.196525 11.124307 4.699808 11.282893 2.452800 48 H 10.511943 10.155186 6.340558 8.995251 4.958961 46 47 48 46 H 0.000000 47 H 4.957038 0.000000 48 H 2.479857 4.305469 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758413 0.0624233 0.0596259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6612904617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000025 -0.000021 -0.000117 Rot= 1.000000 -0.000033 -0.000001 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1271 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3491 3063. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75126956 A.U. after 7 cycles NFock= 7 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 0.000015878 -0.000001374 0.000016818 2 9 0.000001950 -0.000004900 0.000008319 3 9 -0.000008903 0.000002265 -0.000003838 4 8 -0.000048252 0.000012672 0.000005392 5 7 -0.000012026 0.000011594 0.000006066 6 7 -0.000024738 0.000010568 0.000013527 7 7 -0.000007034 0.000001106 0.000003065 8 7 -0.000018568 -0.000017003 0.000000561 9 7 0.000003165 -0.000018033 0.000001143 10 6 0.000009637 0.000004239 -0.000013658 11 6 0.000004574 0.000018124 0.000004611 12 6 -0.000006310 -0.000011374 -0.000013402 13 6 0.000004998 -0.000009382 0.000035852 14 6 -0.000000573 0.000006102 0.000009453 15 6 0.000004552 -0.000005169 -0.000046017 16 6 0.000025385 0.000008712 -0.000028384 17 6 -0.000006888 0.000005431 -0.000008652 18 6 0.000034189 0.000005966 0.000010806 19 6 -0.000030407 -0.000000977 -0.000022837 20 6 0.000012814 0.000006051 -0.000005287 21 6 0.000010833 -0.000001087 0.000020525 22 6 -0.000014502 -0.000013873 -0.000017505 23 6 0.000006519 -0.000007822 0.000032236 24 6 -0.000012162 -0.000008398 -0.000007969 25 6 0.000039045 0.000003302 -0.000007722 26 6 -0.000014585 0.000006176 -0.000007564 27 6 0.000004073 -0.000012091 0.000024087 28 6 0.000004966 0.000001928 -0.000022101 29 6 0.000005705 0.000003412 -0.000008469 30 6 0.000001056 -0.000020432 0.000015672 31 6 -0.000001152 0.000043711 -0.000011856 32 1 -0.000008151 -0.000002207 -0.000000574 33 1 0.000001523 0.000004410 -0.000000080 34 1 0.000007218 -0.000005171 0.000003303 35 1 -0.000000629 0.000001097 -0.000003875 36 1 -0.000002768 -0.000003881 -0.000006894 37 1 0.000004863 -0.000003129 -0.000006972 38 1 0.000020637 -0.000011542 0.000014298 39 1 -0.000003363 0.000005102 0.000001315 40 1 0.000005442 0.000000034 0.000001498 41 1 0.000000477 0.000004089 0.000004263 42 1 0.000000401 -0.000009169 0.000006330 43 1 -0.000002360 -0.000007943 -0.000000933 44 1 -0.000003843 0.000003458 0.000007229 45 1 0.000002826 0.000002135 0.000002156 46 1 -0.000004532 0.000003861 -0.000003821 47 1 -0.000002208 -0.000002148 -0.000003618 48 1 0.000001229 0.000001556 0.000003504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048252 RMS 0.000013217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033790 RMS 0.000007230 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= -1.94D-07 DEPred=-1.97D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.47D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00361 0.00445 0.00686 0.00721 Eigenvalues --- 0.00944 0.01016 0.01281 0.01502 0.01650 Eigenvalues --- 0.01704 0.01784 0.01836 0.01980 0.02049 Eigenvalues --- 0.02066 0.02100 0.02141 0.02144 0.02170 Eigenvalues --- 0.02179 0.02181 0.02183 0.02194 0.02212 Eigenvalues --- 0.02216 0.02237 0.02246 0.02270 0.02276 Eigenvalues --- 0.02283 0.02396 0.02508 0.02524 0.02667 Eigenvalues --- 0.02891 0.03866 0.04067 0.04905 0.04940 Eigenvalues --- 0.05387 0.05619 0.05694 0.05821 0.05885 Eigenvalues --- 0.06786 0.07924 0.08740 0.09370 0.12782 Eigenvalues --- 0.14640 0.15837 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16016 0.16063 0.16118 0.16312 0.16863 Eigenvalues --- 0.17749 0.18928 0.19564 0.22000 0.22260 Eigenvalues --- 0.22612 0.22941 0.23510 0.23683 0.24073 Eigenvalues --- 0.24267 0.24749 0.24896 0.24936 0.24990 Eigenvalues --- 0.25020 0.25175 0.25344 0.25795 0.25998 Eigenvalues --- 0.27376 0.27877 0.28988 0.29432 0.30309 Eigenvalues --- 0.31906 0.33058 0.33377 0.33936 0.34437 Eigenvalues --- 0.34453 0.34495 0.34649 0.34796 0.35047 Eigenvalues --- 0.35377 0.35402 0.35409 0.35478 0.35486 Eigenvalues --- 0.35548 0.35625 0.35835 0.35884 0.36021 Eigenvalues --- 0.36387 0.41287 0.41681 0.41776 0.42415 Eigenvalues --- 0.42873 0.43024 0.44876 0.45433 0.46393 Eigenvalues --- 0.46768 0.46856 0.47453 0.47623 0.47708 Eigenvalues --- 0.48155 0.48263 0.48904 0.50623 0.52361 Eigenvalues --- 0.53268 0.53407 0.55702 0.57080 0.60904 Eigenvalues --- 0.63039 0.65664 1.26695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.86982812D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58155 -0.12177 -0.42878 -0.15028 -0.01399 RFO-DIIS coefs: 0.06454 0.04813 0.02670 -0.00687 0.00077 Iteration 1 RMS(Cart)= 0.00176803 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30115 0.00002 0.00019 0.00003 0.00022 3.30137 R2 3.23257 -0.00001 -0.00022 0.00016 -0.00007 3.23250 R3 2.55160 0.00001 -0.00007 0.00012 0.00005 2.55165 R4 2.53098 0.00001 0.00006 -0.00011 -0.00005 2.53093 R5 2.65429 -0.00003 0.00001 -0.00013 -0.00012 2.65418 R6 1.84551 -0.00002 -0.00002 -0.00002 -0.00004 1.84547 R7 2.55032 0.00000 -0.00013 0.00009 -0.00004 2.55028 R8 2.73668 -0.00001 0.00004 -0.00007 -0.00003 2.73665 R9 2.53373 -0.00001 0.00003 0.00000 0.00004 2.53377 R10 2.45384 -0.00002 0.00011 -0.00015 -0.00004 2.45380 R11 2.60104 0.00002 0.00014 -0.00006 0.00009 2.60112 R12 2.49967 -0.00002 -0.00001 -0.00002 -0.00003 2.49964 R13 2.50135 0.00000 0.00009 -0.00010 -0.00000 2.50134 R14 2.55597 0.00002 0.00014 -0.00006 0.00008 2.55605 R15 2.19715 -0.00000 0.00009 -0.00007 0.00002 2.19717 R16 2.94783 -0.00001 0.00001 0.00010 0.00011 2.94794 R17 2.92120 -0.00002 0.00003 -0.00008 -0.00005 2.92115 R18 2.89774 -0.00001 0.00010 -0.00010 0.00000 2.89774 R19 2.89050 0.00000 -0.00002 0.00000 -0.00002 2.89049 R20 2.84349 -0.00000 -0.00002 0.00001 -0.00001 2.84347 R21 2.06797 0.00001 -0.00010 0.00008 -0.00002 2.06795 R22 2.06558 0.00000 -0.00001 0.00001 0.00000 2.06558 R23 2.05969 0.00000 -0.00008 0.00006 -0.00002 2.05967 R24 2.63661 -0.00002 0.00000 -0.00006 -0.00006 2.63655 R25 2.63852 0.00001 0.00014 -0.00006 0.00008 2.63860 R26 2.06171 0.00000 0.00006 -0.00005 0.00001 2.06172 R27 2.06543 0.00000 -0.00006 0.00005 -0.00001 2.06542 R28 2.06550 0.00000 -0.00002 0.00002 0.00000 2.06550 R29 2.61651 0.00002 0.00000 0.00001 0.00001 2.61653 R30 2.62899 -0.00001 -0.00005 -0.00000 -0.00005 2.62893 R31 2.04877 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59448 -0.00001 0.00000 -0.00003 -0.00003 2.59445 R33 2.77705 -0.00001 -0.00001 -0.00001 -0.00002 2.77703 R34 2.62020 -0.00002 0.00000 -0.00002 -0.00001 2.62019 R35 2.04742 -0.00000 0.00002 -0.00002 -0.00000 2.04742 R36 2.61847 0.00001 0.00006 -0.00001 0.00005 2.61853 R37 2.04871 -0.00000 0.00002 -0.00002 0.00001 2.04871 R38 2.04318 0.00000 -0.00006 0.00006 -0.00000 2.04317 R39 2.04226 -0.00000 0.00001 -0.00001 -0.00000 2.04225 R40 2.65100 -0.00001 0.00013 -0.00011 0.00002 2.65103 R41 2.65011 -0.00002 0.00010 -0.00008 0.00002 2.65013 R42 2.04369 0.00000 -0.00003 0.00002 -0.00000 2.04369 R43 2.61613 0.00001 0.00005 -0.00002 0.00003 2.61616 R44 2.05013 0.00000 -0.00010 0.00008 -0.00002 2.05011 R45 2.61781 0.00001 -0.00004 0.00003 -0.00001 2.61780 R46 2.04871 0.00000 -0.00004 0.00004 -0.00001 2.04870 R47 2.65022 -0.00001 0.00007 -0.00007 -0.00000 2.65022 R48 2.04981 -0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64801 -0.00001 0.00009 -0.00008 0.00002 2.64803 R50 2.05008 -0.00000 -0.00003 0.00001 -0.00001 2.05007 R51 2.69907 0.00001 -0.00015 0.00013 -0.00003 2.69905 A1 1.56386 0.00000 -0.00004 0.00000 -0.00004 1.56382 A2 1.86888 0.00000 -0.00012 0.00014 0.00001 1.86889 A3 2.09787 -0.00002 0.00008 -0.00007 0.00002 2.09789 A4 1.91097 0.00001 0.00006 -0.00003 0.00003 1.91100 A5 2.27365 0.00001 -0.00011 0.00009 -0.00002 2.27363 A6 1.95539 0.00001 -0.00013 0.00017 0.00004 1.95543 A7 1.79357 0.00000 -0.00017 0.00016 -0.00000 1.79357 A8 1.79150 0.00001 -0.00036 0.00035 -0.00001 1.79149 A9 1.87365 0.00001 -0.00015 0.00020 0.00005 1.87370 A10 1.90473 -0.00000 0.00016 -0.00016 0.00001 1.90474 A11 1.93167 -0.00001 -0.00000 -0.00001 -0.00001 1.93166 A12 1.91963 -0.00001 -0.00031 0.00024 -0.00007 1.91956 A13 1.90866 -0.00000 0.00018 -0.00018 -0.00000 1.90866 A14 1.92485 0.00001 0.00011 -0.00008 0.00003 1.92488 A15 1.94180 0.00001 0.00022 -0.00016 0.00006 1.94186 A16 1.96945 -0.00000 -0.00009 0.00010 0.00001 1.96947 A17 1.85536 -0.00000 -0.00013 0.00006 -0.00008 1.85528 A18 1.92034 -0.00001 -0.00017 0.00007 -0.00010 1.92024 A19 1.90035 -0.00000 0.00001 0.00002 0.00003 1.90038 A20 1.87299 0.00000 0.00018 -0.00009 0.00008 1.87308 A21 1.94424 -0.00001 0.00001 -0.00007 -0.00007 1.94417 A22 1.89335 -0.00000 -0.00001 -0.00003 -0.00004 1.89331 A23 1.87745 0.00001 -0.00006 0.00012 0.00006 1.87751 A24 1.89622 0.00001 0.00015 -0.00011 0.00004 1.89626 A25 1.94597 0.00000 0.00001 -0.00002 -0.00001 1.94596 A26 1.90568 -0.00000 -0.00010 0.00012 0.00002 1.90569 A27 2.14668 0.00001 0.00019 -0.00004 0.00015 2.14683 A28 2.10657 -0.00001 -0.00008 -0.00000 -0.00008 2.10649 A29 2.02993 -0.00001 -0.00011 0.00004 -0.00007 2.02986 A30 1.92537 -0.00000 0.00035 -0.00031 0.00003 1.92540 A31 1.93066 0.00001 -0.00001 0.00005 0.00004 1.93070 A32 1.91994 0.00000 -0.00015 0.00012 -0.00003 1.91991 A33 1.89957 -0.00000 -0.00004 0.00005 0.00000 1.89957 A34 1.89643 -0.00000 -0.00007 0.00005 -0.00003 1.89640 A35 1.89112 -0.00000 -0.00007 0.00006 -0.00001 1.89110 A36 1.98264 -0.00001 0.00004 -0.00008 -0.00004 1.98260 A37 2.10942 -0.00001 -0.00008 0.00008 0.00000 2.10943 A38 2.19081 0.00002 0.00003 0.00001 0.00004 2.19085 A39 2.08242 -0.00000 0.00005 -0.00004 0.00001 2.08243 A40 2.04291 -0.00000 -0.00014 0.00006 -0.00007 2.04283 A41 2.15786 0.00001 0.00008 -0.00002 0.00006 2.15792 A42 2.13398 0.00000 0.00007 -0.00005 0.00002 2.13401 A43 2.05668 0.00000 0.00018 -0.00017 0.00001 2.05669 A44 2.09249 -0.00000 -0.00025 0.00021 -0.00003 2.09246 A45 2.00090 -0.00001 0.00000 -0.00006 -0.00005 2.00085 A46 2.07736 -0.00001 0.00012 -0.00012 0.00000 2.07737 A47 2.20492 0.00001 -0.00013 0.00018 0.00005 2.20497 A48 2.04863 -0.00000 -0.00003 0.00003 0.00000 2.04863 A49 2.11055 -0.00000 0.00000 -0.00000 0.00000 2.11056 A50 2.12401 0.00001 0.00003 -0.00003 -0.00001 2.12400 A51 2.06646 0.00000 -0.00004 0.00006 0.00002 2.06648 A52 2.12150 -0.00000 -0.00002 0.00003 0.00001 2.12151 A53 2.09523 -0.00000 0.00006 -0.00010 -0.00004 2.09519 A54 1.92680 -0.00001 0.00016 -0.00018 -0.00002 1.92678 A55 2.14394 0.00000 -0.00023 0.00013 -0.00010 2.14384 A56 2.21242 0.00001 0.00008 0.00005 0.00013 2.21254 A57 1.92196 0.00001 0.00013 -0.00004 0.00009 1.92206 A58 2.10709 -0.00001 -0.00021 0.00010 -0.00011 2.10698 A59 2.25412 0.00000 0.00008 -0.00007 0.00001 2.25414 A60 2.06890 0.00001 0.00004 0.00002 0.00005 2.06895 A61 2.08478 -0.00000 -0.00006 0.00006 -0.00000 2.08477 A62 2.12951 -0.00000 0.00002 -0.00007 -0.00005 2.12946 A63 2.12472 0.00001 -0.00010 0.00013 0.00003 2.12475 A64 2.08547 -0.00000 0.00009 -0.00011 -0.00001 2.08546 A65 2.07299 -0.00001 0.00000 -0.00002 -0.00002 2.07297 A66 2.00190 -0.00001 0.00031 -0.00031 0.00000 2.00190 A67 2.12291 0.00001 -0.00019 0.00019 0.00000 2.12291 A68 2.15836 0.00000 -0.00012 0.00012 -0.00001 2.15836 A69 2.10937 0.00000 -0.00001 0.00001 0.00000 2.10938 A70 2.10131 0.00000 0.00012 -0.00006 0.00006 2.10137 A71 2.07248 -0.00000 -0.00011 0.00005 -0.00006 2.07242 A72 2.11011 0.00001 0.00009 -0.00006 0.00004 2.11014 A73 2.07370 -0.00000 0.00009 -0.00013 -0.00004 2.07366 A74 2.09938 -0.00000 -0.00018 0.00018 0.00000 2.09938 A75 2.09082 0.00000 -0.00012 0.00011 -0.00001 2.09080 A76 2.09895 -0.00000 -0.00008 0.00007 -0.00001 2.09894 A77 2.09341 -0.00000 0.00020 -0.00018 0.00002 2.09344 A78 2.09004 0.00000 -0.00018 0.00015 -0.00004 2.09000 A79 2.10016 0.00000 0.00000 0.00002 0.00003 2.10018 A80 2.09299 -0.00000 0.00018 -0.00017 0.00001 2.09300 A81 2.09303 -0.00001 0.00022 -0.00019 0.00003 2.09307 A82 2.09449 0.00001 -0.00012 0.00009 -0.00004 2.09446 A83 2.09566 -0.00000 -0.00010 0.00011 0.00000 2.09566 A84 3.14174 -0.00002 0.00094 -0.00086 0.00008 3.14183 A85 3.14084 0.00003 -0.00023 0.00134 0.00111 3.14196 D1 0.00677 -0.00000 0.00007 -0.00012 -0.00005 0.00671 D2 3.12299 0.00000 -0.00027 0.00025 -0.00003 3.12297 D3 -0.00451 0.00000 -0.00009 0.00014 0.00005 -0.00446 D4 3.13309 0.00000 0.00015 0.00014 0.00030 3.13338 D5 -2.81338 0.00001 0.00012 0.00041 0.00053 -2.81285 D6 -0.73343 0.00001 -0.00025 0.00073 0.00048 -0.73295 D7 1.38793 0.00001 -0.00000 0.00052 0.00052 1.38845 D8 3.10552 0.00000 0.00081 -0.00027 0.00055 3.10607 D9 0.00002 0.00000 -0.00002 -0.00018 -0.00020 -0.00018 D10 -0.98313 -0.00000 0.00030 -0.00006 0.00024 -0.98289 D11 1.10321 -0.00000 0.00049 -0.00026 0.00022 1.10343 D12 -3.12067 -0.00000 0.00032 -0.00007 0.00026 -3.12041 D13 2.11386 -0.00000 0.00134 -0.00017 0.00117 2.11503 D14 -2.08299 -0.00000 0.00152 -0.00037 0.00115 -2.08184 D15 -0.02368 -0.00000 0.00136 -0.00017 0.00119 -0.02249 D16 -0.00528 0.00001 0.00002 0.00028 0.00030 -0.00497 D17 -3.13935 -0.00000 -0.00003 -0.00009 -0.00012 -3.13948 D18 -3.10598 0.00001 -0.00093 0.00038 -0.00055 -3.10653 D19 0.04313 -0.00000 -0.00098 0.00001 -0.00097 0.04215 D20 -0.00697 0.00000 -0.00002 0.00006 0.00004 -0.00693 D21 -3.12181 0.00000 0.00034 -0.00033 0.00001 -3.12180 D22 0.00343 -0.00000 -0.00005 0.00005 -0.00000 0.00343 D23 -3.13473 -0.00000 -0.00007 -0.00009 -0.00016 -3.13488 D24 0.00529 -0.00001 0.00002 0.00003 0.00004 0.00533 D25 -3.14122 0.00000 0.00007 0.00007 0.00014 -3.14108 D26 0.00789 -0.00001 -0.00001 -0.00025 -0.00026 0.00763 D27 -3.14159 -0.00000 0.00004 0.00015 0.00019 -3.14140 D28 -0.00834 0.00001 -0.00000 0.00013 0.00013 -0.00821 D29 3.13828 0.00000 -0.00006 0.00009 0.00003 3.13832 D30 -0.92575 0.00000 -0.00033 0.00016 -0.00017 -0.92592 D31 1.24257 0.00000 -0.00046 0.00021 -0.00024 1.24232 D32 -2.99219 0.00000 -0.00038 0.00019 -0.00018 -2.99237 D33 -2.99611 0.00001 -0.00026 0.00010 -0.00017 -2.99628 D34 -0.82779 0.00000 -0.00039 0.00015 -0.00024 -0.82803 D35 1.22064 0.00000 -0.00031 0.00013 -0.00018 1.22046 D36 1.17081 0.00000 -0.00032 0.00016 -0.00016 1.17065 D37 -2.94405 0.00000 -0.00045 0.00021 -0.00024 -2.94428 D38 -0.89562 -0.00000 -0.00036 0.00019 -0.00018 -0.89579 D39 1.16728 -0.00001 0.00007 -0.00025 -0.00018 1.16709 D40 -0.91735 -0.00000 -0.00002 -0.00010 -0.00012 -0.91748 D41 -3.01832 -0.00000 0.00000 -0.00016 -0.00016 -3.01848 D42 -3.06476 -0.00000 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0.00000 -0.00012 -0.00005 -0.00017 -3.11753 D61 1.06314 -0.00000 -0.00029 0.00007 -0.00022 1.06292 D62 -1.02549 -0.00000 -0.00009 -0.00011 -0.00020 -1.02569 D63 1.92032 -0.00000 -0.00027 0.00007 -0.00020 1.92011 D64 -1.24984 -0.00000 -0.00065 0.00048 -0.00017 -1.25001 D65 -2.18281 0.00000 -0.00018 -0.00001 -0.00019 -2.18301 D66 0.93022 0.00001 -0.00056 0.00040 -0.00016 0.93005 D67 -0.11769 0.00000 -0.00016 -0.00000 -0.00017 -0.11786 D68 2.99534 0.00000 -0.00055 0.00041 -0.00014 2.99520 D69 -0.00155 0.00000 0.00008 0.00004 0.00012 -0.00143 D70 3.14101 0.00000 0.00013 -0.00002 0.00010 3.14112 D71 3.13587 -0.00000 0.00001 0.00003 0.00004 3.13591 D72 -0.00475 0.00000 0.00006 -0.00003 0.00003 -0.00472 D73 3.14143 -0.00000 -0.00000 -0.00009 -0.00009 3.14134 D74 0.00820 -0.00000 -0.00001 -0.00009 -0.00009 0.00811 D75 0.00391 -0.00000 0.00006 -0.00008 -0.00002 0.00389 D76 -3.12932 -0.00000 0.00006 -0.00008 -0.00002 -3.12934 D77 -3.13850 0.00000 -0.00005 0.00003 -0.00002 -3.13852 D78 0.00305 0.00000 -0.00001 0.00001 0.00000 0.00306 D79 0.00214 0.00000 -0.00010 0.00009 -0.00001 0.00213 D80 -3.13949 0.00000 -0.00005 0.00007 0.00001 -3.13948 D81 -0.00059 0.00000 -0.00014 0.00012 -0.00002 -0.00060 D82 -3.14080 -0.00000 0.00006 -0.00005 0.00001 -3.14079 D83 3.13248 0.00000 -0.00013 0.00012 -0.00001 3.13247 D84 -0.00774 0.00000 0.00006 -0.00005 0.00001 -0.00772 D85 0.00171 -0.00000 0.00010 -0.00014 -0.00004 0.00167 D86 -3.13546 -0.00000 -0.00017 -0.00014 -0.00031 -3.13577 D87 3.13957 -0.00000 0.00012 0.00001 0.00013 3.13970 D88 0.00240 -0.00000 -0.00015 0.00001 -0.00014 0.00226 D89 -3.04949 -0.00001 -0.00225 -0.00045 -0.00270 -3.05220 D90 0.09239 -0.00001 -0.00242 -0.00030 -0.00272 0.08967 D91 0.09598 -0.00001 -0.00227 -0.00061 -0.00288 0.09310 D92 -3.04532 -0.00001 -0.00244 -0.00046 -0.00290 -3.04823 D93 -3.14152 0.00000 -0.00010 0.00011 0.00000 -3.14152 D94 0.00154 -0.00000 0.00002 -0.00005 -0.00003 0.00151 D95 0.00011 0.00000 -0.00015 0.00013 -0.00002 0.00009 D96 -3.14002 -0.00000 -0.00003 -0.00002 -0.00005 -3.14007 D97 3.14079 -0.00000 0.00022 -0.00021 0.00001 3.14080 D98 -0.00228 0.00000 0.00010 -0.00006 0.00004 -0.00224 D99 -0.00216 -0.00000 0.00003 -0.00004 -0.00001 -0.00217 D100 3.13796 0.00000 -0.00010 0.00011 0.00002 3.13797 D101 -3.13694 -0.00000 -0.00026 0.00008 -0.00018 -3.13712 D102 0.01152 -0.00000 -0.00048 0.00009 -0.00039 0.01113 D103 0.00436 -0.00000 -0.00009 -0.00007 -0.00016 0.00420 D104 -3.13037 -0.00000 -0.00030 -0.00006 -0.00037 -3.13073 D105 3.13788 0.00000 0.00023 -0.00009 0.00014 3.13802 D106 -0.00183 0.00000 0.00021 -0.00010 0.00011 -0.00172 D107 -0.00343 0.00000 0.00006 0.00006 0.00012 -0.00331 D108 3.14004 0.00000 0.00004 0.00005 0.00009 3.14014 D109 -0.00232 0.00000 0.00004 0.00006 0.00010 -0.00222 D110 -3.14056 -0.00000 -0.00003 0.00001 -0.00002 -3.14058 D111 3.13252 0.00000 0.00026 0.00005 0.00030 3.13282 D112 -0.00572 0.00000 0.00019 -0.00000 0.00019 -0.00554 D113 0.00047 -0.00000 0.00001 -0.00003 -0.00003 0.00044 D114 -3.13987 -0.00000 -0.00004 -0.00001 -0.00004 -3.13992 D115 3.14016 -0.00000 0.00003 -0.00002 0.00000 3.14016 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00020 D117 -0.00072 -0.00000 0.00003 -0.00003 -0.00000 -0.00072 D118 -3.14097 -0.00000 0.00002 -0.00009 -0.00007 -3.14104 D119 3.13753 0.00000 0.00010 0.00002 0.00012 3.13765 D120 -0.00271 -0.00000 0.00009 -0.00005 0.00005 -0.00267 D121 0.00164 0.00000 -0.00005 0.00002 -0.00004 0.00160 D122 -3.14130 0.00000 -0.00005 0.00008 0.00003 -3.14127 D123 -3.14120 -0.00000 -0.00001 -0.00001 -0.00002 -3.14122 D124 -0.00095 0.00000 -0.00000 0.00005 0.00005 -0.00090 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.011203 0.000006 NO RMS Displacement 0.001768 0.000004 NO Predicted change in Energy=-1.327483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752073 -1.688055 2.573398 2 9 0 -3.567569 -1.123688 1.732997 3 9 0 -6.995589 -1.102607 -1.446228 4 8 0 -0.861659 0.286824 -1.249897 5 7 0 -2.135516 2.035535 0.728915 6 7 0 1.550540 -1.021185 0.234204 7 7 0 -1.833400 2.735192 -0.384856 8 7 0 -3.513184 3.735210 0.734428 9 7 0 8.651794 0.926045 -1.679972 10 6 0 -1.554028 -0.209166 -0.133061 11 6 0 -0.884489 -1.560097 0.267253 12 6 0 -1.434586 0.804135 1.028174 13 6 0 -3.028542 -0.454392 -0.475179 14 6 0 -0.802702 -2.513602 -0.925958 15 6 0 0.479584 -1.378216 0.875816 16 6 0 -3.962975 -0.895657 0.462213 17 6 0 -3.503756 -0.245317 -1.771354 18 6 0 2.651545 -0.964397 1.058334 19 6 0 -5.297100 -1.120752 0.167974 20 6 0 -4.834218 -0.457690 -2.117945 21 6 0 -3.138392 2.642173 1.380075 22 6 0 2.403944 -1.294213 2.367852 23 6 0 -5.709814 -0.892344 -1.135868 24 6 0 3.947412 -0.567014 0.490560 25 6 0 -2.689488 3.742482 -0.338421 26 6 0 5.125436 -0.591641 1.251924 27 6 0 4.016611 -0.150648 -0.846804 28 6 0 6.335804 -0.208309 0.699961 29 6 0 5.221990 0.234275 -1.410633 30 6 0 6.390741 0.208339 -0.638027 31 6 0 7.637186 0.604127 -1.212216 32 1 0 -1.526243 -2.005784 1.033431 33 1 0 -0.377580 1.035865 1.182490 34 1 0 -1.852168 0.403936 1.951976 35 1 0 -0.147572 -2.102301 -1.695341 36 1 0 -1.793809 -2.676966 -1.356786 37 1 0 -0.403037 -3.479341 -0.606112 38 1 0 -1.064848 1.239930 -1.313293 39 1 0 -2.796103 0.086601 -2.522662 40 1 0 -5.985829 -1.461946 0.931580 41 1 0 -5.190600 -0.292345 -3.128388 42 1 0 -3.550802 2.263318 2.304942 43 1 0 3.086716 -1.323077 3.205068 44 1 0 -2.710552 4.504796 -1.105245 45 1 0 5.103974 -0.918778 2.286074 46 1 0 3.106854 -0.132676 -1.436169 47 1 0 7.240923 -0.232013 1.297276 48 1 0 5.264618 0.556251 -2.445724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436676 0.000000 3 F 8.747937 4.675386 0.000000 4 O 4.595852 4.267217 6.292389 0.000000 5 N 5.060178 3.611044 6.180574 2.931961 0.000000 6 N 2.560096 5.334035 8.710155 3.119639 4.814072 7 N 5.916169 4.731131 6.519464 2.772558 1.349549 8 N 7.140450 4.960744 6.347195 4.781160 2.187897 9 N 9.345066 12.851560 15.780071 9.544598 11.108544 10 C 3.850991 2.893591 5.668618 1.404530 2.473825 11 C 2.830727 3.088329 6.363242 2.390268 3.834941 12 C 3.657896 2.960218 6.378329 2.405298 1.448173 13 C 5.010868 2.369503 4.135284 2.417638 2.906385 14 C 3.917186 4.079999 6.372867 2.819717 5.020921 15 C 1.747007 4.144754 7.832372 3.014954 4.302792 16 C 5.226536 1.350273 3.589111 3.734668 3.464480 17 C 6.250635 3.613320 3.610201 2.745135 3.650440 18 C 2.535171 6.257629 9.967905 4.385896 5.658981 19 C 6.534554 2.332506 2.343254 4.864644 4.502489 20 C 7.397915 4.108248 2.353432 4.133889 4.647986 21 C 5.942274 3.806633 6.073659 4.200944 1.340813 22 C 1.710566 6.007585 10.145695 5.123665 5.863449 23 C 7.493183 3.587913 1.339310 4.990796 4.982519 24 C 3.975567 7.637308 11.125973 5.185113 6.620581 25 C 7.057887 5.361102 6.576065 4.014140 2.088004 26 C 4.698373 8.722547 12.428208 6.547986 7.739316 27 C 4.971781 8.069818 11.069511 4.914405 6.716468 28 C 6.072681 9.999093 13.532624 7.473324 8.763500 29 C 6.288720 9.433070 12.290555 6.085999 7.871156 30 C 6.760483 10.322983 13.474628 7.278589 8.826338 31 C 8.184726 11.713503 14.733832 8.504850 10.065914 32 H 2.768244 2.331201 6.072741 3.303228 4.098317 33 H 3.260442 3.891369 7.435137 2.590734 2.072537 34 H 3.397744 2.307420 6.346042 3.353627 2.058708 35 H 4.382134 4.940401 6.925083 2.533034 5.191399 36 H 4.786001 3.886599 5.435542 3.108759 5.164743 37 H 3.827828 4.586370 7.058073 3.848219 5.932759 38 H 5.194291 4.596758 6.377997 0.976583 2.439248 39 H 6.458234 4.491168 4.495398 2.324241 3.848048 40 H 6.938734 2.569955 2.608200 5.837308 5.205608 41 H 8.353067 5.192150 2.596955 4.754355 5.443468 42 H 5.848090 3.434998 6.104694 4.875951 2.130441 43 H 2.445971 6.818083 11.105676 6.166698 6.684558 44 H 7.992095 6.361597 7.065464 4.607669 3.129227 45 H 4.428699 8.691578 12.663462 7.038845 7.972636 46 H 4.903144 7.454773 10.148903 3.994969 6.072164 47 H 6.771537 10.853959 14.524566 8.509355 9.663458 48 H 7.112773 9.914203 12.412230 6.247708 8.187099 6 7 8 9 10 6 N 0.000000 7 N 5.093590 0.000000 8 N 6.965258 2.252667 0.000000 9 N 7.608126 10.718658 12.716423 0.000000 10 C 3.229954 2.968281 4.488756 10.384625 0.000000 11 C 2.494171 4.446930 5.930309 10.045561 1.559984 12 C 3.587919 2.425838 3.605281 10.444327 1.545804 13 C 4.668241 3.407341 4.387573 11.823172 1.533419 14 C 3.018449 5.376335 7.010795 10.088965 2.550217 15 C 1.298494 4.884600 6.489169 8.867170 2.553446 16 C 5.519655 4.293680 4.660616 12.924394 2.574616 17 C 5.492735 3.687262 4.703576 12.212200 2.546910 18 C 1.376455 5.990367 7.758550 6.861128 4.435836 19 C 6.848684 5.212595 5.204190 14.218858 3.864220 20 C 6.827538 4.712006 5.240379 13.563888 3.842028 21 C 6.059646 2.196961 1.323653 12.301117 3.595820 22 C 2.314152 6.462863 7.935715 7.768530 4.805979 23 C 7.389617 5.361868 5.453205 14.486489 4.329308 24 C 2.452954 6.714813 8.615631 5.391812 5.548225 25 C 6.402989 1.322754 1.352602 11.762515 4.116669 26 C 3.741676 7.884939 9.675494 4.830589 6.832255 27 C 2.829826 6.539426 8.619628 4.830979 5.616482 28 C 4.876109 8.750823 10.609198 3.509224 7.933686 29 C 4.214405 7.555483 9.651999 3.509223 6.909649 30 C 5.069523 8.607298 10.602367 2.590967 7.971741 31 C 6.463825 9.742585 11.744099 1.162693 9.290019 32 H 3.327881 4.958099 6.082463 10.933920 2.142268 33 H 2.974618 2.731977 4.161638 9.472874 2.159816 34 H 4.069415 3.300893 3.916476 11.126404 2.193663 35 H 2.788466 5.287791 7.162936 9.305911 2.828922 36 H 4.056788 5.498879 6.960275 11.054265 2.764966 37 H 3.250403 6.380855 7.969931 10.126726 3.498943 38 H 3.787828 1.920541 4.051412 9.728623 1.931870 39 H 5.265056 3.537237 4.943196 11.509524 2.709322 40 H 7.581390 6.049103 5.758756 15.059307 4.726921 41 H 7.568434 5.288075 5.827201 13.971193 4.712065 42 H 6.410898 3.226012 2.152764 12.906246 4.005514 43 H 3.358126 7.318788 8.674618 7.739009 5.824123 44 H 7.105455 2.102344 2.149623 11.926469 4.950164 45 H 4.104577 8.283268 9.915776 5.632044 7.119322 46 H 2.449838 5.808274 7.968497 5.650370 4.840224 47 H 5.842377 9.694185 11.476344 3.492229 8.910530 48 H 4.844036 7.705635 9.862502 3.492290 7.240732 11 12 13 14 15 11 C 0.000000 12 C 2.543856 0.000000 13 C 2.524035 2.526788 0.000000 14 C 1.529580 3.901960 3.065602 0.000000 15 C 1.504701 2.906874 3.871122 2.485910 0.000000 16 C 3.155402 3.098767 1.395200 3.812098 4.487790 17 C 3.570031 3.635955 1.396284 3.627052 4.915075 18 C 3.672085 4.452537 5.905519 4.274257 2.218553 19 C 4.435539 4.400471 2.450313 4.830769 5.825581 20 C 4.743925 4.800809 2.441138 4.679822 6.168182 21 C 4.896685 2.530845 3.611475 6.111895 5.432086 22 C 3.911139 4.575163 6.188702 4.755909 2.436471 23 C 5.069359 5.083177 2.795985 5.172262 6.526223 24 C 4.937950 5.579873 7.043385 5.325346 3.582221 25 C 5.634023 3.475089 4.212768 6.560774 6.143203 26 C 6.166578 6.710599 8.336011 6.601509 4.726955 27 C 5.220005 5.843175 7.061483 5.368016 4.121275 28 C 7.358478 7.842941 9.441000 7.675692 5.974523 29 C 6.582109 7.112139 8.331903 6.639476 5.506214 30 C 7.541610 8.022901 9.443973 7.696590 6.304813 31 C 8.915809 9.346465 10.743438 9.001883 7.714975 32 H 1.094310 2.811419 2.634317 2.149558 2.107611 33 H 2.798864 1.093057 3.463573 4.150302 2.580033 34 H 2.762629 1.089929 2.830489 4.230357 3.125900 35 H 2.165365 4.185846 3.536154 1.091015 2.743806 36 H 2.170658 4.234989 2.691027 1.092975 3.440868 37 H 2.162882 4.699271 4.007584 1.093016 2.718428 38 H 3.220373 2.410205 2.725667 3.782559 3.745952 39 H 3.761583 3.870016 2.130467 3.644746 4.942213 40 H 5.145351 5.085103 3.426322 5.605465 6.466196 41 H 5.628513 5.708495 3.426408 5.388722 7.025934 42 H 5.087230 2.870143 3.922726 6.388251 5.616688 43 H 4.945444 5.450328 7.189939 5.797440 3.496512 44 H 6.480832 4.458077 5.009156 7.275297 6.979355 45 H 6.352056 6.877754 8.601046 6.910096 4.856428 46 H 4.568370 5.251217 6.218528 4.605839 3.714727 47 H 8.297414 8.741309 10.423673 8.651492 6.870744 48 H 7.046325 7.550413 8.583761 6.967500 6.137698 16 17 18 19 20 16 C 0.000000 17 C 2.371212 0.000000 18 C 6.641684 6.812631 0.000000 19 C 1.384606 2.782707 7.999884 0.000000 20 C 2.758277 1.391171 8.147524 2.424734 0.000000 21 C 3.746819 4.289824 6.828927 4.504310 4.972033 22 C 6.657925 7.289316 1.372925 8.010969 8.556467 23 C 2.367555 2.385200 8.644769 1.386544 1.385665 24 C 7.917262 7.793564 1.469542 9.266698 9.161511 25 C 4.875974 4.314959 7.254811 5.541401 5.040637 26 C 9.127721 9.150033 2.509295 10.492100 10.515164 27 C 8.120490 7.577576 2.480956 9.418921 8.946912 28 C 10.324428 10.145230 3.778076 11.680753 11.522681 29 C 9.441815 8.746357 3.760293 10.722842 10.104772 30 C 10.470376 9.969519 4.270192 11.790748 11.341670 31 C 11.815956 11.187260 5.698446 13.121581 12.549252 32 H 2.737944 3.857023 4.305696 3.968836 4.823948 33 H 4.135775 4.487717 3.632088 5.466436 5.743275 34 H 2.892031 4.124616 4.791071 4.168320 5.118523 35 H 4.546243 3.836422 4.088106 5.563543 4.984776 36 H 3.344711 3.001450 5.341055 4.125498 3.840395 37 H 4.526576 4.629380 4.292528 5.487622 5.572377 38 H 4.014012 2.892067 4.929021 5.067438 4.211595 39 H 3.351999 1.084161 6.603409 3.866808 2.148013 40 H 2.152424 3.866100 8.652622 1.083447 3.410915 41 H 3.842325 2.165455 8.915129 3.400530 1.084132 42 H 3.680308 4.786612 7.102203 4.366706 5.349109 43 H 7.576549 8.328305 2.219570 8.919263 9.582514 44 H 5.761109 4.861733 7.958971 6.321242 5.491974 45 H 9.248598 9.539878 2.742960 10.616472 10.880057 46 H 7.359924 6.620061 2.668635 8.612550 7.976910 47 H 11.254558 11.174291 4.653587 12.620111 12.550845 48 H 9.783282 8.830722 4.628060 11.008798 10.154900 21 22 23 24 25 21 C 0.000000 22 C 6.869376 0.000000 23 C 5.043311 8.847068 0.000000 24 C 7.829352 2.536797 9.798629 0.000000 25 C 2.089359 7.657367 5.589267 7.956596 0.000000 26 C 8.874956 3.024140 11.099307 1.402862 9.076721 27 C 7.997056 3.773917 9.758945 1.402388 7.770887 28 C 9.917066 4.406878 12.203896 2.424238 9.906709 29 C 9.136849 4.955261 10.993139 2.425107 8.720587 30 C 10.039954 5.214166 12.160707 2.800846 9.748359 31 C 11.268838 6.618717 13.430848 4.229119 10.828343 32 H 4.931805 4.211102 4.842300 5.685567 6.023096 33 H 3.200211 3.817227 6.125806 4.664070 3.870900 34 H 2.644078 4.601212 5.108479 6.059176 4.134358 35 H 6.396345 4.865468 5.719750 4.889189 6.516446 36 H 6.131195 5.779797 4.309150 6.389539 6.561145 37 H 6.992856 4.636635 5.927484 5.348901 7.579858 38 H 3.676969 5.657316 5.114077 5.625094 3.138885 39 H 4.677549 7.270782 3.372127 7.414966 4.260017 40 H 5.015260 8.513478 2.162168 9.983220 6.290059 41 H 5.757533 9.428122 2.144696 9.832369 5.506297 42 H 1.081199 6.936785 5.143803 8.217419 3.149152 43 H 7.603012 1.080714 9.818768 2.946351 8.460540 44 H 3.135159 8.476377 6.174596 8.520465 1.081473 45 H 9.024290 2.727233 11.342327 2.164542 9.452691 46 H 7.391490 4.039038 8.854429 2.146502 7.058293 47 H 10.770236 5.066633 13.193855 3.407379 10.820591 48 H 9.465642 5.897303 11.146852 3.408595 8.823865 26 27 28 29 30 26 C 0.000000 27 C 2.414256 0.000000 28 C 1.384412 2.788273 0.000000 29 C 2.789386 1.385282 2.427153 0.000000 30 C 2.410992 2.410178 1.402436 1.401275 0.000000 31 C 3.716280 3.716420 2.451544 2.451395 1.428274 32 H 6.803850 6.140036 8.071796 7.518641 8.388966 33 H 5.739057 4.983449 6.844729 6.222702 7.057567 34 H 7.082951 6.525588 8.305736 7.834515 8.642449 35 H 6.226804 4.676472 7.166509 5.862836 7.014736 36 H 7.683092 6.356362 8.741572 7.596029 8.707954 37 H 6.508081 5.538178 7.603779 6.788160 7.730164 38 H 6.946553 5.288907 7.805141 6.367507 7.556849 39 H 8.801040 7.019819 9.688343 8.096186 9.378954 40 H 11.149900 10.243581 12.387409 11.574901 12.587018 41 H 11.211481 9.486750 12.145834 10.566458 11.856645 42 H 9.194386 8.545553 10.316485 9.740862 10.569687 43 H 2.916530 4.319371 4.251451 5.318781 5.294450 44 H 9.640157 8.185026 10.358990 9.014201 10.075285 45 H 1.084871 3.404014 2.130241 3.874158 3.387703 46 H 3.392811 1.084127 3.872323 2.146882 3.396651 47 H 2.146317 3.872969 1.084706 3.409734 2.159194 48 H 3.874227 2.147969 3.409887 1.084850 2.158000 31 32 33 34 35 31 C 0.000000 32 H 9.788922 0.000000 33 H 8.376007 3.254732 0.000000 34 H 10.005000 2.599366 1.779284 0.000000 35 H 8.255945 3.058798 4.264142 4.742341 0.000000 36 H 9.986498 2.497041 4.715797 4.521423 1.776219 37 H 9.038101 2.474077 4.856627 4.870691 1.774238 38 H 8.725816 4.031707 2.596712 3.461321 3.486813 39 H 10.527993 4.316992 4.525319 4.584114 3.534186 40 H 13.944572 4.493779 6.144467 4.648643 6.433973 41 H 13.001057 5.803803 6.596436 6.118826 5.546322 42 H 11.844594 4.892936 3.582719 2.543078 6.829559 43 H 6.628219 5.144073 4.653684 5.380092 5.922991 44 H 11.059039 6.954436 4.765498 5.186567 7.111315 45 H 4.579786 6.834506 5.923340 7.088660 6.695605 46 H 4.595317 5.574321 4.512666 6.029874 3.812858 47 H 2.674641 8.948691 7.724136 9.138783 8.188016 48 H 2.674494 8.048871 6.725203 8.367294 6.076412 36 37 38 39 40 36 H 0.000000 37 H 1.772446 0.000000 38 H 3.984388 4.817636 0.000000 39 H 3.162462 4.702752 2.406239 0.000000 40 H 4.928075 6.132043 6.046127 4.950166 0.000000 41 H 4.512558 6.280094 4.760700 2.498823 4.299267 42 H 6.395442 7.166644 4.507651 5.349152 4.657582 43 H 6.816382 5.599370 6.649818 8.330766 9.354096 44 H 7.244404 8.325875 3.662100 4.640780 7.104794 45 H 7.996315 6.726692 7.461221 9.303008 11.185411 46 H 5.522338 4.920213 4.393432 6.006119 9.489473 47 H 9.728732 8.520455 8.829921 10.744084 13.288847 48 H 7.839698 7.196700 6.466216 8.074758 11.918551 41 42 43 44 45 41 H 0.000000 42 H 6.224261 0.000000 43 H 10.473253 7.597967 0.000000 44 H 5.766828 4.166487 9.281768 0.000000 45 H 11.648479 9.221238 2.253294 10.098664 0.000000 46 H 8.469760 8.003818 4.791508 7.447004 4.296689 47 H 13.195942 11.122203 4.699736 11.280129 2.452737 48 H 10.511789 10.158471 6.340866 8.999512 4.958975 46 47 48 46 H 0.000000 47 H 4.957027 0.000000 48 H 2.479872 4.305484 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757936 0.0624165 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6020726030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000031 -0.000112 -0.000071 Rot= 1.000000 -0.000039 -0.000004 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1340 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2628 2176. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75126966 A.U. after 7 cycles NFock= 7 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 -0.000006474 -0.000001156 -0.000026155 2 9 0.000007392 -0.000002839 -0.000004847 3 9 -0.000025637 -0.000001415 -0.000005269 4 8 -0.000014641 -0.000011365 -0.000016132 5 7 -0.000008129 0.000036505 0.000058411 6 7 0.000001584 0.000005052 0.000019248 7 7 -0.000014112 0.000004486 0.000005309 8 7 0.000013487 -0.000007453 -0.000010885 9 7 -0.000025667 0.000013176 0.000026994 10 6 0.000014097 -0.000032558 0.000016887 11 6 -0.000002872 0.000041224 -0.000010670 12 6 -0.000004220 -0.000015891 -0.000025433 13 6 -0.000003568 -0.000003203 -0.000012784 14 6 -0.000003373 0.000003057 0.000004231 15 6 0.000003712 -0.000002501 0.000005183 16 6 0.000024846 -0.000000144 0.000013694 17 6 0.000011379 0.000004793 0.000009453 18 6 0.000003943 0.000009489 -0.000007236 19 6 -0.000036640 0.000000965 -0.000030501 20 6 -0.000016150 -0.000003622 0.000000007 21 6 0.000006428 -0.000034215 -0.000024745 22 6 0.000000874 -0.000011350 0.000000097 23 6 0.000041205 0.000004093 0.000025422 24 6 -0.000001860 -0.000006616 -0.000010027 25 6 0.000005634 0.000013224 0.000005595 26 6 -0.000004309 0.000008831 -0.000022188 27 6 -0.000002087 -0.000015684 0.000024647 28 6 -0.000022816 0.000001857 -0.000020214 29 6 0.000012446 0.000004011 0.000010509 30 6 -0.000003505 0.000012280 0.000026447 31 6 0.000040722 -0.000020655 -0.000058678 32 1 -0.000005496 -0.000010235 0.000007585 33 1 0.000004594 -0.000001468 0.000001451 34 1 0.000001910 -0.000003743 0.000011044 35 1 -0.000002557 0.000003189 -0.000000736 36 1 -0.000006495 -0.000001930 -0.000007693 37 1 0.000004236 -0.000004196 -0.000008373 38 1 0.000008480 0.000011548 0.000000757 39 1 0.000000345 0.000005101 0.000004047 40 1 0.000007401 -0.000000719 0.000002768 41 1 0.000002719 0.000004784 0.000005162 42 1 -0.000002380 0.000002768 0.000011771 43 1 0.000000291 -0.000006616 -0.000003661 44 1 -0.000003968 0.000005296 0.000008679 45 1 0.000001470 -0.000002907 0.000008485 46 1 -0.000004437 0.000003304 -0.000005674 47 1 0.000001710 -0.000000492 -0.000001805 48 1 0.000000489 0.000003938 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058678 RMS 0.000015135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039901 RMS 0.000008382 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= -1.02D-07 DEPred=-1.33D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 6.46D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00094 0.00359 0.00447 0.00547 0.00718 Eigenvalues --- 0.00844 0.01009 0.01287 0.01504 0.01688 Eigenvalues --- 0.01701 0.01800 0.01835 0.01985 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02215 Eigenvalues --- 0.02237 0.02245 0.02270 0.02275 0.02282 Eigenvalues --- 0.02390 0.02499 0.02511 0.02601 0.02879 Eigenvalues --- 0.02921 0.03892 0.04865 0.04918 0.05246 Eigenvalues --- 0.05437 0.05620 0.05694 0.05849 0.05889 Eigenvalues --- 0.06781 0.07984 0.08775 0.09367 0.12748 Eigenvalues --- 0.14681 0.15868 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16036 0.16084 0.16176 0.16309 0.16990 Eigenvalues --- 0.17799 0.18935 0.19688 0.21992 0.22292 Eigenvalues --- 0.22666 0.23037 0.23493 0.23810 0.24164 Eigenvalues --- 0.24281 0.24774 0.24898 0.24926 0.24994 Eigenvalues --- 0.25035 0.25196 0.25441 0.25972 0.25980 Eigenvalues --- 0.27729 0.28192 0.29361 0.29592 0.30342 Eigenvalues --- 0.31934 0.33206 0.33461 0.34284 0.34448 Eigenvalues --- 0.34465 0.34493 0.34704 0.34802 0.35165 Eigenvalues --- 0.35401 0.35405 0.35451 0.35478 0.35507 Eigenvalues --- 0.35579 0.35645 0.35830 0.35872 0.36008 Eigenvalues --- 0.36545 0.41285 0.41681 0.42352 0.42619 Eigenvalues --- 0.43036 0.43076 0.45267 0.45905 0.46419 Eigenvalues --- 0.46788 0.46896 0.47442 0.47633 0.47791 Eigenvalues --- 0.48050 0.48507 0.48875 0.50841 0.52503 Eigenvalues --- 0.53294 0.54167 0.56790 0.58328 0.60962 Eigenvalues --- 0.63400 0.66513 1.27579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.01636969D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22453 0.34934 -0.33357 -0.46808 0.05893 RFO-DIIS coefs: 0.10860 0.00696 0.03775 0.01554 0.00000 Iteration 1 RMS(Cart)= 0.00099492 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00002 0.00025 -0.00015 0.00010 3.30146 R2 3.23250 0.00000 -0.00016 0.00012 -0.00004 3.23246 R3 2.55165 -0.00000 -0.00000 0.00003 0.00003 2.55167 R4 2.53093 0.00003 0.00001 -0.00001 -0.00000 2.53093 R5 2.65418 0.00001 -0.00004 -0.00002 -0.00006 2.65411 R6 1.84547 0.00001 -0.00005 0.00003 -0.00002 1.84545 R7 2.55028 0.00001 -0.00007 0.00005 -0.00002 2.55026 R8 2.73665 0.00002 -0.00002 0.00002 0.00000 2.73665 R9 2.53377 -0.00003 0.00003 -0.00003 0.00000 2.53377 R10 2.45380 -0.00001 0.00003 -0.00006 -0.00003 2.45377 R11 2.60112 -0.00001 0.00013 -0.00008 0.00005 2.60117 R12 2.49964 -0.00001 -0.00002 -0.00000 -0.00002 2.49962 R13 2.50134 0.00001 0.00007 -0.00007 0.00000 2.50134 R14 2.55605 -0.00002 0.00013 -0.00009 0.00003 2.55608 R15 2.19717 -0.00003 0.00006 -0.00006 0.00000 2.19717 R16 2.94794 -0.00003 0.00007 -0.00007 -0.00000 2.94794 R17 2.92115 0.00001 -0.00002 0.00001 -0.00001 2.92114 R18 2.89774 -0.00001 0.00002 -0.00003 -0.00002 2.89773 R19 2.89049 0.00000 -0.00002 0.00001 -0.00000 2.89048 R20 2.84347 -0.00001 -0.00002 0.00000 -0.00002 2.84345 R21 2.06795 0.00001 -0.00005 0.00005 0.00000 2.06795 R22 2.06558 0.00000 -0.00001 0.00002 0.00000 2.06558 R23 2.05967 0.00001 -0.00005 0.00005 -0.00000 2.05966 R24 2.63655 -0.00001 -0.00007 0.00002 -0.00005 2.63650 R25 2.63860 -0.00002 0.00013 -0.00009 0.00003 2.63863 R26 2.06172 -0.00000 0.00004 -0.00004 0.00001 2.06172 R27 2.06542 0.00001 -0.00004 0.00004 0.00001 2.06543 R28 2.06550 0.00000 -0.00001 0.00002 0.00001 2.06551 R29 2.61653 0.00002 0.00002 0.00001 0.00003 2.61656 R30 2.62893 0.00001 -0.00006 0.00004 -0.00003 2.62891 R31 2.04877 -0.00000 -0.00001 0.00001 -0.00000 2.04876 R32 2.59445 0.00000 -0.00002 0.00000 -0.00002 2.59444 R33 2.77703 -0.00001 -0.00003 0.00000 -0.00002 2.77701 R34 2.62019 -0.00002 -0.00001 -0.00002 -0.00003 2.62016 R35 2.04742 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61853 -0.00000 0.00007 -0.00004 0.00003 2.61856 R37 2.04871 -0.00000 0.00001 -0.00002 -0.00000 2.04871 R38 2.04317 0.00001 -0.00004 0.00004 0.00000 2.04317 R39 2.04225 -0.00000 0.00000 -0.00001 -0.00000 2.04225 R40 2.65103 -0.00001 0.00008 -0.00008 -0.00000 2.65102 R41 2.65013 -0.00002 0.00005 -0.00006 -0.00001 2.65012 R42 2.04369 0.00000 -0.00001 0.00001 -0.00000 2.04369 R43 2.61616 -0.00000 0.00006 -0.00004 0.00002 2.61618 R44 2.05011 0.00001 -0.00007 0.00007 0.00000 2.05011 R45 2.61780 0.00001 -0.00002 0.00002 0.00000 2.61781 R46 2.04870 0.00001 -0.00002 0.00002 0.00001 2.04871 R47 2.65022 -0.00001 0.00002 -0.00004 -0.00002 2.65020 R48 2.04980 0.00000 -0.00003 0.00002 -0.00001 2.04979 R49 2.64803 -0.00001 0.00006 -0.00006 -0.00000 2.64803 R50 2.05007 -0.00000 -0.00003 0.00002 -0.00001 2.05006 R51 2.69905 0.00002 -0.00009 0.00010 0.00001 2.69906 A1 1.56382 0.00000 -0.00004 0.00003 -0.00002 1.56381 A2 1.86889 0.00001 0.00011 -0.00004 0.00007 1.86896 A3 2.09789 -0.00001 0.00002 -0.00005 -0.00003 2.09786 A4 1.91100 -0.00001 0.00002 -0.00001 0.00001 1.91101 A5 2.27363 0.00001 -0.00003 0.00006 0.00003 2.27365 A6 1.95543 0.00001 -0.00006 0.00009 0.00003 1.95546 A7 1.79357 0.00001 -0.00003 0.00003 0.00000 1.79358 A8 1.79149 0.00001 -0.00015 0.00014 -0.00001 1.79148 A9 1.87370 0.00000 0.00005 -0.00002 0.00003 1.87372 A10 1.90474 0.00001 0.00018 -0.00011 0.00008 1.90481 A11 1.93166 -0.00000 -0.00003 0.00001 -0.00002 1.93164 A12 1.91956 -0.00001 -0.00029 0.00023 -0.00006 1.91950 A13 1.90866 -0.00000 0.00007 -0.00009 -0.00002 1.90864 A14 1.92488 -0.00000 0.00003 -0.00002 0.00001 1.92489 A15 1.94186 -0.00000 0.00019 -0.00016 0.00003 1.94188 A16 1.96947 -0.00000 -0.00004 0.00005 0.00001 1.96948 A17 1.85528 0.00001 -0.00014 0.00012 -0.00002 1.85526 A18 1.92024 0.00001 -0.00017 0.00015 -0.00003 1.92022 A19 1.90038 -0.00000 0.00001 -0.00002 -0.00000 1.90038 A20 1.87308 -0.00001 0.00016 -0.00014 0.00002 1.87309 A21 1.94417 0.00002 -0.00004 0.00008 0.00004 1.94421 A22 1.89331 -0.00001 -0.00004 -0.00001 -0.00005 1.89326 A23 1.87751 -0.00001 0.00005 -0.00002 0.00003 1.87754 A24 1.89626 -0.00000 0.00008 -0.00004 0.00004 1.89629 A25 1.94596 -0.00001 0.00000 -0.00004 -0.00004 1.94592 A26 1.90569 0.00000 -0.00005 0.00003 -0.00002 1.90568 A27 2.14683 -0.00002 0.00018 -0.00011 0.00007 2.14690 A28 2.10649 0.00001 -0.00009 0.00005 -0.00004 2.10645 A29 2.02986 0.00001 -0.00009 0.00006 -0.00003 2.02983 A30 1.92540 -0.00000 0.00019 -0.00018 0.00001 1.92541 A31 1.93070 0.00000 0.00004 -0.00000 0.00004 1.93073 A32 1.91991 0.00001 -0.00010 0.00011 0.00001 1.91991 A33 1.89957 -0.00000 -0.00002 0.00001 -0.00001 1.89956 A34 1.89640 -0.00000 -0.00006 0.00003 -0.00003 1.89638 A35 1.89110 -0.00000 -0.00005 0.00004 -0.00001 1.89109 A36 1.98260 -0.00000 -0.00000 -0.00002 -0.00002 1.98258 A37 2.10943 -0.00002 -0.00006 0.00002 -0.00003 2.10939 A38 2.19085 0.00002 0.00005 0.00001 0.00006 2.19091 A39 2.08243 -0.00001 0.00001 -0.00001 -0.00000 2.08243 A40 2.04283 0.00001 -0.00010 0.00006 -0.00003 2.04280 A41 2.15792 -0.00000 0.00009 -0.00005 0.00004 2.15796 A42 2.13401 -0.00001 0.00004 -0.00004 0.00000 2.13401 A43 2.05669 -0.00000 0.00009 -0.00009 0.00000 2.05669 A44 2.09246 0.00001 -0.00013 0.00013 -0.00000 2.09246 A45 2.00085 -0.00000 -0.00002 -0.00002 -0.00004 2.00081 A46 2.07737 -0.00001 0.00005 -0.00006 -0.00001 2.07735 A47 2.20497 0.00001 -0.00003 0.00008 0.00005 2.20502 A48 2.04863 -0.00000 -0.00002 0.00001 -0.00001 2.04862 A49 2.11056 -0.00001 -0.00000 -0.00002 -0.00002 2.11053 A50 2.12400 0.00001 0.00002 0.00001 0.00003 2.12403 A51 2.06648 0.00000 -0.00000 0.00002 0.00002 2.06650 A52 2.12151 -0.00000 -0.00000 0.00000 -0.00000 2.12151 A53 2.09519 0.00000 0.00001 -0.00002 -0.00001 2.09518 A54 1.92678 -0.00000 0.00006 -0.00006 -0.00001 1.92677 A55 2.14384 0.00001 -0.00019 0.00015 -0.00004 2.14379 A56 2.21254 -0.00001 0.00013 -0.00009 0.00005 2.21259 A57 1.92206 -0.00000 0.00012 -0.00007 0.00005 1.92211 A58 2.10698 0.00000 -0.00016 0.00010 -0.00006 2.10693 A59 2.25414 0.00000 0.00004 -0.00003 0.00001 2.25415 A60 2.06895 -0.00000 0.00006 -0.00003 0.00003 2.06898 A61 2.08477 -0.00000 -0.00004 0.00003 -0.00001 2.08476 A62 2.12946 0.00000 -0.00002 -0.00000 -0.00002 2.12944 A63 2.12475 0.00001 -0.00003 0.00006 0.00003 2.12478 A64 2.08546 -0.00000 0.00003 -0.00004 -0.00001 2.08546 A65 2.07297 -0.00001 -0.00000 -0.00002 -0.00003 2.07295 A66 2.00190 -0.00002 0.00010 -0.00010 -0.00000 2.00190 A67 2.12291 0.00001 -0.00006 0.00008 0.00002 2.12294 A68 2.15836 0.00000 -0.00004 0.00002 -0.00002 2.15834 A69 2.10938 0.00000 -0.00000 0.00001 0.00001 2.10938 A70 2.10137 -0.00000 0.00007 -0.00004 0.00003 2.10141 A71 2.07242 -0.00000 -0.00007 0.00003 -0.00004 2.07238 A72 2.11014 0.00000 0.00007 -0.00004 0.00003 2.11017 A73 2.07366 0.00000 0.00003 -0.00004 -0.00001 2.07365 A74 2.09938 -0.00000 -0.00009 0.00008 -0.00001 2.09936 A75 2.09080 0.00001 -0.00008 0.00009 0.00001 2.09081 A76 2.09894 -0.00001 -0.00004 0.00002 -0.00002 2.09892 A77 2.09344 -0.00001 0.00012 -0.00011 0.00001 2.09344 A78 2.09000 0.00001 -0.00012 0.00011 -0.00001 2.08999 A79 2.10018 -0.00000 0.00002 -0.00001 0.00001 2.10020 A80 2.09300 -0.00000 0.00010 -0.00010 -0.00000 2.09300 A81 2.09307 -0.00002 0.00014 -0.00015 -0.00001 2.09306 A82 2.09446 0.00002 -0.00008 0.00008 0.00000 2.09446 A83 2.09566 -0.00000 -0.00006 0.00006 0.00001 2.09567 A84 3.14183 -0.00002 0.00033 -0.00036 -0.00004 3.14179 A85 3.14196 -0.00004 -0.00008 -0.00059 -0.00067 3.14129 D1 0.00671 0.00000 0.00006 -0.00011 -0.00004 0.00667 D2 3.12297 0.00000 -0.00026 0.00029 0.00003 3.12300 D3 -0.00446 0.00000 -0.00003 0.00007 0.00004 -0.00443 D4 3.13338 0.00000 0.00009 0.00008 0.00017 3.13355 D5 -2.81285 0.00000 0.00102 -0.00025 0.00077 -2.81208 D6 -0.73295 0.00000 0.00080 -0.00005 0.00075 -0.73221 D7 1.38845 0.00001 0.00093 -0.00014 0.00079 1.38924 D8 3.10607 0.00000 0.00041 -0.00025 0.00015 3.10622 D9 -0.00018 0.00001 0.00009 -0.00010 -0.00001 -0.00019 D10 -0.98289 -0.00001 -0.00040 -0.00003 -0.00043 -0.98332 D11 1.10343 0.00000 -0.00036 -0.00004 -0.00039 1.10303 D12 -3.12041 -0.00001 -0.00041 -0.00001 -0.00042 -3.12084 D13 2.11503 -0.00001 -0.00001 -0.00022 -0.00023 2.11480 D14 -2.08184 -0.00001 0.00004 -0.00023 -0.00019 -2.08203 D15 -0.02249 -0.00001 -0.00001 -0.00020 -0.00022 -0.02271 D16 -0.00497 -0.00000 -0.00013 0.00021 0.00008 -0.00489 D17 -3.13948 -0.00000 -0.00012 0.00006 -0.00006 -3.13953 D18 -3.10653 0.00000 -0.00049 0.00039 -0.00010 -3.10663 D19 0.04215 0.00000 -0.00048 0.00024 -0.00024 0.04191 D20 -0.00693 -0.00000 -0.00007 0.00011 0.00004 -0.00689 D21 -3.12180 -0.00000 0.00027 -0.00031 -0.00003 -3.12183 D22 0.00343 0.00000 0.00005 -0.00006 -0.00001 0.00342 D23 -3.13488 -0.00000 0.00001 -0.00010 -0.00010 -3.13498 D24 0.00533 -0.00001 -0.00002 -0.00004 -0.00006 0.00527 D25 -3.14108 -0.00000 -0.00002 0.00005 0.00003 -3.14105 D26 0.00763 0.00000 0.00010 -0.00022 -0.00011 0.00752 D27 -3.14140 -0.00000 0.00010 -0.00006 0.00003 -3.14137 D28 -0.00821 0.00000 -0.00005 0.00016 0.00011 -0.00810 D29 3.13832 -0.00000 -0.00005 0.00006 0.00001 3.13833 D30 -0.92592 0.00000 0.00020 0.00007 0.00027 -0.92565 D31 1.24232 0.00001 0.00009 0.00017 0.00027 1.24259 D32 -2.99237 0.00001 0.00017 0.00011 0.00028 -2.99209 D33 -2.99628 -0.00001 0.00012 0.00008 0.00020 -2.99608 D34 -0.82803 0.00000 0.00000 0.00019 0.00020 -0.82783 D35 1.22046 -0.00000 0.00009 0.00012 0.00021 1.22067 D36 1.17065 0.00000 0.00023 0.00002 0.00025 1.17090 D37 -2.94428 0.00001 0.00011 0.00013 0.00024 -2.94404 D38 -0.89579 0.00000 0.00019 0.00006 0.00025 -0.89554 D39 1.16709 -0.00000 -0.00004 -0.00030 -0.00034 1.16676 D40 -0.91748 -0.00000 -0.00002 -0.00030 -0.00032 -0.91780 D41 -3.01848 0.00000 -0.00001 -0.00029 -0.00030 -3.01878 D42 -3.06492 0.00000 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D60 -3.11753 0.00000 -0.00027 0.00003 -0.00025 -3.11778 D61 1.06292 0.00000 -0.00040 0.00013 -0.00026 1.06266 D62 -1.02569 -0.00000 -0.00029 0.00002 -0.00027 -1.02597 D63 1.92011 0.00000 0.00027 -0.00005 0.00023 1.92034 D64 -1.25001 0.00000 -0.00009 0.00040 0.00030 -1.24971 D65 -2.18301 0.00000 0.00036 -0.00011 0.00025 -2.18276 D66 0.93005 0.00000 -0.00001 0.00033 0.00032 0.93038 D67 -0.11786 0.00000 0.00037 -0.00013 0.00024 -0.11762 D68 2.99520 0.00000 -0.00000 0.00031 0.00031 2.99552 D69 -0.00143 -0.00000 0.00016 -0.00011 0.00005 -0.00138 D70 3.14112 -0.00000 0.00018 -0.00016 0.00002 3.14114 D71 3.13591 -0.00000 0.00006 -0.00001 0.00006 3.13597 D72 -0.00472 -0.00000 0.00008 -0.00005 0.00003 -0.00469 D73 3.14134 0.00000 -0.00009 0.00007 -0.00002 3.14132 D74 0.00811 -0.00000 -0.00009 0.00005 -0.00005 0.00806 D75 0.00389 0.00000 0.00000 -0.00004 -0.00003 0.00386 D76 -3.12934 -0.00000 0.00000 -0.00006 -0.00005 -3.12940 D77 -3.13852 0.00000 -0.00006 0.00003 -0.00003 -3.13856 D78 0.00306 0.00000 -0.00001 -0.00001 -0.00001 0.00304 D79 0.00213 0.00000 -0.00008 0.00007 -0.00001 0.00212 D80 -3.13948 0.00000 -0.00002 0.00004 0.00001 -3.13946 D81 -0.00060 0.00000 -0.00009 0.00010 0.00001 -0.00059 D82 -3.14079 -0.00000 0.00004 -0.00004 -0.00000 -3.14079 D83 3.13247 0.00000 -0.00009 0.00012 0.00003 3.13250 D84 -0.00772 0.00000 0.00004 -0.00002 0.00002 -0.00770 D85 0.00167 -0.00000 0.00000 -0.00002 -0.00002 0.00165 D86 -3.13577 -0.00000 -0.00013 -0.00004 -0.00017 -3.13594 D87 3.13970 0.00000 0.00005 0.00002 0.00007 3.13978 D88 0.00226 -0.00000 -0.00009 0.00001 -0.00007 0.00219 D89 -3.05220 -0.00001 -0.00133 -0.00025 -0.00159 -3.05378 D90 0.08967 -0.00001 -0.00145 -0.00012 -0.00157 0.08810 D91 0.09310 -0.00001 -0.00138 -0.00031 -0.00169 0.09141 D92 -3.04823 -0.00001 -0.00150 -0.00017 -0.00167 -3.04989 D93 -3.14152 0.00000 -0.00005 0.00006 0.00000 -3.14151 D94 0.00151 0.00000 -0.00002 -0.00000 -0.00002 0.00149 D95 0.00009 0.00000 -0.00011 0.00009 -0.00001 0.00007 D96 -3.14007 0.00000 -0.00007 0.00003 -0.00004 -3.14011 D97 3.14080 -0.00000 0.00014 -0.00014 -0.00001 3.14080 D98 -0.00224 -0.00000 0.00010 -0.00008 0.00002 -0.00222 D99 -0.00217 0.00000 0.00001 -0.00000 0.00000 -0.00217 D100 3.13797 0.00000 -0.00003 0.00006 0.00003 3.13800 D101 -3.13712 -0.00000 -0.00017 0.00009 -0.00009 -3.13721 D102 0.01113 -0.00000 -0.00032 0.00011 -0.00021 0.01092 D103 0.00420 -0.00000 -0.00006 -0.00005 -0.00010 0.00410 D104 -3.13073 -0.00000 -0.00020 -0.00003 -0.00023 -3.13096 D105 3.13802 0.00000 0.00016 -0.00009 0.00007 3.13809 D106 -0.00172 -0.00000 0.00015 -0.00009 0.00005 -0.00167 D107 -0.00331 0.00000 0.00004 0.00004 0.00009 -0.00322 D108 3.14014 0.00000 0.00003 0.00004 0.00007 3.14021 D109 -0.00222 -0.00000 0.00002 0.00002 0.00004 -0.00218 D110 -3.14058 0.00000 -0.00002 0.00001 -0.00000 -3.14058 D111 3.13282 0.00000 0.00016 -0.00000 0.00016 3.13298 D112 -0.00554 0.00000 0.00013 -0.00001 0.00012 -0.00542 D113 0.00044 0.00000 0.00001 -0.00001 -0.00000 0.00044 D114 -3.13992 -0.00000 -0.00003 -0.00001 -0.00004 -3.13995 D115 3.14016 0.00000 0.00002 -0.00001 0.00001 3.14017 D116 -0.00020 -0.00000 -0.00001 -0.00001 -0.00002 -0.00022 D117 -0.00072 0.00000 0.00003 0.00002 0.00004 -0.00068 D118 -3.14104 0.00000 0.00003 -0.00000 0.00003 -3.14101 D119 3.13765 0.00000 0.00007 0.00002 0.00009 3.13774 D120 -0.00267 0.00000 0.00007 0.00001 0.00007 -0.00259 D121 0.00160 -0.00000 -0.00004 -0.00002 -0.00006 0.00154 D122 -3.14127 -0.00000 -0.00004 -0.00000 -0.00005 -3.14131 D123 -3.14122 -0.00000 -0.00001 -0.00002 -0.00003 -3.14125 D124 -0.00090 -0.00000 -0.00001 -0.00000 -0.00002 -0.00092 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005838 0.000006 NO RMS Displacement 0.000995 0.000004 NO Predicted change in Energy=-8.942443D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751903 -1.688937 2.573016 2 9 0 -3.567321 -1.124519 1.732923 3 9 0 -6.995983 -1.102492 -1.445614 4 8 0 -0.862017 0.286600 -1.250262 5 7 0 -2.134948 2.035501 0.728834 6 7 0 1.550361 -1.021175 0.234058 7 7 0 -1.832225 2.735382 -0.384620 8 7 0 -3.512033 3.735644 0.734420 9 7 0 8.651512 0.927046 -1.679511 10 6 0 -1.554149 -0.209346 -0.133301 11 6 0 -0.884634 -1.560329 0.266876 12 6 0 -1.434419 0.803848 1.027991 13 6 0 -3.028736 -0.454493 -0.475126 14 6 0 -0.802813 -2.513726 -0.926416 15 6 0 0.479425 -1.378552 0.875479 16 6 0 -3.962968 -0.896094 0.462269 17 6 0 -3.504246 -0.244960 -1.771139 18 6 0 2.651363 -0.964567 1.058246 19 6 0 -5.297165 -1.121139 0.168241 20 6 0 -4.834760 -0.457258 -2.117521 21 6 0 -3.137788 2.642316 1.379889 22 6 0 2.403720 -1.294888 2.367620 23 6 0 -5.710158 -0.892306 -1.135418 24 6 0 3.947205 -0.566954 0.490607 25 6 0 -2.687939 3.742974 -0.338146 26 6 0 5.124930 -0.589933 1.252485 27 6 0 4.016707 -0.152012 -0.847177 28 6 0 6.335295 -0.206496 0.700566 29 6 0 5.222074 0.233020 -1.410965 30 6 0 6.390534 0.208640 -0.637869 31 6 0 7.636987 0.604492 -1.212012 32 1 0 -1.526428 -2.006077 1.032985 33 1 0 -0.377352 1.035278 1.182363 34 1 0 -1.852122 0.403675 1.951747 35 1 0 -0.147840 -2.102257 -1.695846 36 1 0 -1.793931 -2.677267 -1.357164 37 1 0 -0.402917 -3.479416 -0.606698 38 1 0 -1.064553 1.239861 -1.313243 39 1 0 -2.796776 0.087283 -2.522473 40 1 0 -5.985700 -1.462599 0.931901 41 1 0 -5.191360 -0.291554 -3.127827 42 1 0 -3.550623 2.263261 2.304486 43 1 0 3.086469 -1.324131 3.204842 44 1 0 -2.708512 4.505524 -1.104747 45 1 0 5.103264 -0.915740 2.287051 46 1 0 3.107176 -0.135245 -1.436930 47 1 0 7.240167 -0.228924 1.298298 48 1 0 5.264925 0.553854 -2.446396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436217 0.000000 3 F 8.747746 4.675394 0.000000 4 O 4.596188 4.267238 6.292319 0.000000 5 N 5.060272 3.611871 6.181010 2.931865 0.000000 6 N 2.560110 5.333661 8.710219 3.119784 4.813479 7 N 5.916074 4.732165 6.520689 2.772575 1.349540 8 N 7.140565 4.961980 6.348072 4.780946 2.187894 9 N 9.345115 12.851207 15.780299 9.544719 11.107499 10 C 3.851133 2.893647 5.668636 1.404497 2.473852 11 C 2.830738 3.088048 6.363241 2.390265 3.834930 12 C 3.658016 2.960541 6.378389 2.405332 1.448173 13 C 5.010814 2.369492 4.135312 2.417586 2.906621 14 C 3.917071 4.079765 6.373108 2.819612 5.020947 15 C 1.747059 4.144381 7.832331 3.015124 4.302582 16 C 5.226267 1.350287 3.589122 3.734625 3.465106 17 C 6.250724 3.613316 3.610202 2.745039 3.650389 18 C 2.535189 6.257220 9.967930 4.386168 5.658418 19 C 6.534261 2.332509 2.343259 4.864608 4.503138 20 C 7.397904 4.108231 2.353439 4.133781 4.648072 21 C 5.942474 3.807647 6.073937 4.200740 1.340814 22 C 1.710543 6.007095 10.145550 5.123984 5.863158 23 C 7.493019 3.587904 1.339308 4.990739 4.982932 24 C 3.975579 7.636906 11.126056 5.185345 6.619828 25 C 7.057835 5.362381 6.577559 4.014034 2.087992 26 C 4.698401 8.721917 12.428153 6.547946 7.737761 27 C 4.971801 8.069707 11.069819 4.914958 6.716538 28 C 6.072722 9.998516 13.532622 7.473297 8.761984 29 C 6.288755 9.432942 12.290879 6.086449 7.871051 30 C 6.760528 10.322638 13.474805 7.278778 8.825483 31 C 8.184780 11.713182 14.734048 8.505033 10.065058 32 H 2.768225 2.330730 6.072558 3.303185 4.098434 33 H 3.260442 3.891496 7.435227 2.590962 2.072505 34 H 3.397933 2.307632 6.345858 3.353636 2.058729 35 H 4.382186 4.940170 6.925259 2.532831 5.191215 36 H 4.785852 3.886461 5.435908 3.108762 5.165062 37 H 3.827533 4.586156 7.058475 3.848094 5.932781 38 H 5.194264 4.597094 6.378559 0.976573 2.439031 39 H 6.458490 4.491168 4.495390 2.324121 3.847671 40 H 6.938284 2.569920 2.608242 5.837265 5.206364 41 H 8.353124 5.192131 2.596945 4.754232 5.443407 42 H 5.848394 3.435698 6.104265 4.875656 2.130420 43 H 2.445911 6.817573 11.105481 6.167086 6.684380 44 H 7.991981 6.362963 7.067421 4.607606 3.129219 45 H 4.428764 8.690782 12.663311 7.038664 7.970545 46 H 4.903155 7.454900 10.149358 3.995910 6.073100 47 H 6.771566 10.853238 14.524467 8.509190 9.661506 48 H 7.112803 9.914242 12.412692 6.248326 8.187520 6 7 8 9 10 6 N 0.000000 7 N 5.092777 0.000000 8 N 6.964591 2.252672 0.000000 9 N 7.608131 10.717069 12.714838 0.000000 10 C 3.229861 2.968486 4.488786 10.384492 0.000000 11 C 2.494186 4.446966 5.930359 10.045573 1.559983 12 C 3.587471 2.425808 3.605287 10.443742 1.545799 13 C 4.668212 3.408098 4.387918 11.823171 1.533410 14 C 3.018582 5.376465 7.010912 10.089120 2.550237 15 C 1.298477 4.884263 6.488963 8.867174 2.553449 16 C 5.519468 4.294753 4.661588 12.924248 2.574633 17 C 5.492939 3.687889 4.703519 12.212471 2.546891 18 C 1.376479 5.989495 7.757854 6.861145 4.435817 19 C 6.848572 5.213849 5.205343 14.218820 3.864254 20 C 6.827715 4.712867 5.240573 13.564206 3.842004 21 C 6.059112 2.196964 1.323653 12.299987 3.595779 22 C 2.314136 6.462285 7.935347 7.768602 4.806010 23 C 7.389669 5.363038 5.453986 14.486671 4.329328 24 C 2.452957 6.713662 8.614640 5.391841 5.548157 25 C 6.402165 1.322743 1.352620 11.760606 4.116828 26 C 3.741752 7.882883 9.673476 4.830591 6.831936 27 C 2.829731 6.539190 8.619585 4.831000 5.616702 28 C 4.876158 8.748751 10.607143 3.509209 7.933389 29 C 4.214330 7.555020 9.651718 3.509250 6.909798 30 C 5.069515 8.605947 10.601122 2.590974 7.971656 31 C 6.463816 9.741213 11.742800 1.162695 9.289937 32 H 3.327904 4.958281 6.082691 10.933952 2.142250 33 H 2.973947 2.731748 4.161593 9.472193 2.159841 34 H 4.069096 3.300889 3.916531 11.125929 2.193629 35 H 2.788755 5.287647 7.162756 9.306210 2.828845 36 H 4.056959 5.499462 6.960749 11.054513 2.765135 37 H 3.250403 6.380906 7.970088 10.126723 3.498971 38 H 3.787374 1.920480 4.051174 9.727997 1.931882 39 H 5.265429 3.537400 4.942619 11.509956 2.709290 40 H 7.581165 6.050424 5.760187 15.059145 4.726938 41 H 7.568714 5.288791 5.827127 13.971676 4.712032 42 H 6.410479 3.226001 2.152791 12.905418 4.005309 43 H 3.358119 7.318294 8.674361 7.739148 5.824198 44 H 7.104562 2.102347 2.149626 11.924178 4.950380 45 H 4.104755 8.280672 9.913092 5.632010 7.118866 46 H 2.449642 5.809091 7.969471 5.650396 4.840753 47 H 5.842444 9.691626 11.473690 3.492207 8.910098 48 H 4.843917 7.705811 9.862878 3.492329 7.241039 11 12 13 14 15 11 C 0.000000 12 C 2.543795 0.000000 13 C 2.524008 2.526782 0.000000 14 C 1.529577 3.901914 3.065752 0.000000 15 C 1.504691 2.906704 3.871074 2.485877 0.000000 16 C 3.155239 3.098936 1.395175 3.812055 4.487579 17 C 3.570163 3.635836 1.396303 3.627478 4.915206 18 C 3.672120 4.452170 5.905499 4.274355 2.218581 19 C 4.435431 4.400631 2.450328 4.830815 5.825413 20 C 4.744008 4.800724 2.441146 4.680212 6.168257 21 C 4.896706 2.530862 3.611536 6.111949 5.431946 22 C 3.911119 4.574998 6.188622 4.755849 2.436472 23 C 5.069356 5.083229 2.796013 5.172496 6.526184 24 C 4.937967 5.579404 7.043369 5.325463 3.582223 25 C 5.634092 3.475069 4.213507 6.560950 6.142891 26 C 6.166680 6.709551 8.335781 6.602024 4.727026 27 C 5.219924 5.843346 7.061741 5.367658 4.121203 28 C 7.358554 7.841967 9.440806 7.676130 5.974573 29 C 6.582030 7.112189 8.332126 6.639176 5.506152 30 C 7.541610 8.022422 9.443986 7.696674 6.304809 31 C 8.915804 9.346002 10.743467 9.001948 7.714971 32 H 1.094311 2.811435 2.634149 2.149553 2.107615 33 H 2.798683 1.093060 3.463600 4.150109 2.579694 34 H 2.762632 1.089927 2.830298 4.230379 3.125827 35 H 2.165370 4.185692 3.536218 1.091017 2.743888 36 H 2.170686 4.235136 2.691368 1.092979 3.440858 37 H 2.162886 4.699208 4.007792 1.093020 2.718273 38 H 3.220281 2.410038 2.726039 3.782534 3.745726 39 H 3.761832 3.869790 2.130482 3.645344 4.942494 40 H 5.145162 5.085290 3.426316 5.605402 6.465917 41 H 5.628649 5.708357 3.426414 5.389212 7.026082 42 H 5.087161 2.870131 3.922346 6.388177 5.616596 43 H 4.945411 5.450266 7.189865 5.797322 3.496508 44 H 6.480930 4.458059 5.010063 7.275532 6.979010 45 H 6.352285 6.876301 8.600686 6.910983 4.856606 46 H 4.568190 5.252029 6.219035 4.604977 3.714582 47 H 8.297521 8.740029 10.423352 8.652121 6.870811 48 H 7.046182 7.550832 8.584141 6.966910 6.137593 16 17 18 19 20 16 C 0.000000 17 C 2.371184 0.000000 18 C 6.641480 6.812838 0.000000 19 C 1.384622 2.782704 7.999732 0.000000 20 C 2.758245 1.391158 8.147692 2.424720 0.000000 21 C 3.747438 4.289478 6.828421 4.504951 4.971815 22 C 6.657636 7.289426 1.372917 8.010685 8.556501 23 C 2.367549 2.385214 8.644791 1.386527 1.385682 24 C 7.917069 7.793799 1.469530 9.266575 9.161729 25 C 4.877224 4.315489 7.253895 5.542931 5.041525 26 C 9.127325 9.150081 2.509306 10.491798 10.515225 27 C 8.120562 7.578065 2.480937 9.419049 8.947369 28 C 10.324076 10.145312 3.778090 11.680499 11.522787 29 C 9.441869 8.746819 3.760289 10.722967 10.105227 30 C 10.470232 9.969790 4.270202 11.790693 11.341958 31 C 11.815834 11.187549 5.698461 13.121554 12.549570 32 H 2.737610 3.856995 4.305731 3.968545 4.823856 33 H 4.135864 4.487722 3.631515 5.466547 5.743290 34 H 2.891992 4.124333 4.790804 4.168245 5.118230 35 H 4.546151 3.836754 4.088386 5.563538 4.985082 36 H 3.344793 3.002112 5.341177 4.125657 3.840993 37 H 4.526612 4.629889 4.292450 5.487774 5.572904 38 H 4.014419 2.892484 4.928640 5.067951 4.212071 39 H 3.351972 1.084159 6.603798 3.866803 2.147996 40 H 2.152423 3.866094 8.652332 1.083445 3.410916 41 H 3.842292 2.165440 8.915406 3.400510 1.084131 42 H 3.680396 4.785817 7.101875 4.366705 5.348306 43 H 7.576244 8.328416 2.219567 8.918938 9.582530 44 H 5.762523 4.862547 7.957933 6.323050 5.493254 45 H 9.248069 9.539815 2.743022 10.616048 10.880018 46 H 7.360216 6.620772 2.668603 8.612868 7.977546 47 H 11.254079 11.174260 4.653592 12.619737 12.550849 48 H 9.783491 8.831332 4.628047 11.009072 10.155498 21 22 23 24 25 21 C 0.000000 22 C 6.869170 0.000000 23 C 5.043550 8.846941 0.000000 24 C 7.828625 2.536812 9.798698 0.000000 25 C 2.089367 7.656775 5.590642 7.955341 0.000000 26 C 8.873341 3.024149 11.099218 1.402862 9.074421 27 C 7.997180 3.773966 9.759253 1.402382 7.770605 28 C 9.915468 4.406921 12.203856 2.424249 9.904341 29 C 9.136786 4.955333 10.993451 2.425124 8.720035 30 C 10.039076 5.214236 12.160855 2.800868 9.746796 31 C 11.267939 6.618798 13.431029 4.229147 10.826717 32 H 4.931975 4.211069 4.842113 5.685588 6.023346 33 H 3.200249 3.816919 6.125888 4.663419 3.870707 34 H 2.644139 4.601114 5.108287 6.058816 4.134383 35 H 6.396163 4.865600 5.719916 4.889492 6.516301 36 H 6.131506 5.779728 4.309536 6.389704 6.561795 37 H 6.992971 4.636372 5.927857 5.348839 7.579998 38 H 3.676703 5.657086 5.114627 5.624604 3.138753 39 H 4.676848 7.271077 3.372137 7.415387 4.259954 40 H 5.016136 8.513036 2.162167 9.982962 6.291760 41 H 5.757104 9.428248 2.144702 9.832715 5.506983 42 H 1.081201 6.936758 5.143358 8.216916 3.149171 43 H 7.602929 1.080713 9.818603 2.946397 8.460029 44 H 3.135161 8.475672 6.176357 8.519023 1.081472 45 H 9.022065 2.727231 11.342131 2.164563 9.449768 46 H 7.392489 4.039087 8.854910 2.146491 7.059127 47 H 10.768130 5.066650 13.193709 3.407378 10.817634 48 H 9.466135 5.897380 11.147308 3.408604 8.824015 26 27 28 29 30 26 C 0.000000 27 C 2.414231 0.000000 28 C 1.384421 2.788248 0.000000 29 C 2.789382 1.385285 2.427138 0.000000 30 C 2.410998 2.410173 1.402426 1.401275 0.000000 31 C 3.716291 3.716426 2.451542 2.451403 1.428279 32 H 6.803985 6.139944 8.071907 7.518558 8.388982 33 H 5.737712 4.983618 6.843520 6.222744 7.056973 34 H 7.082054 6.525789 8.304911 7.834615 8.642079 35 H 6.227510 4.676232 7.167129 5.862649 7.014977 36 H 7.683610 6.356140 8.742040 7.595853 8.708117 37 H 6.508668 5.537375 7.604239 6.787455 7.730052 38 H 6.945560 5.289020 7.804173 6.367492 7.556313 39 H 8.801270 7.020501 9.688602 8.096829 9.379399 40 H 11.149458 10.243579 12.387018 11.574901 12.586834 41 H 11.211691 9.487325 12.146094 10.567043 11.857081 42 H 9.193076 8.545818 10.315214 9.740979 10.569084 43 H 2.916517 4.319498 4.251515 5.318947 5.294588 44 H 9.637585 8.184592 10.356289 9.013448 10.073422 45 H 1.084872 3.404008 2.130225 3.874156 3.387691 46 H 3.392790 1.084129 3.872301 2.146878 3.396645 47 H 2.146311 3.872941 1.084703 3.409721 2.159186 48 H 3.874218 2.147974 3.409867 1.084845 2.157994 31 32 33 34 35 31 C 0.000000 32 H 9.788935 0.000000 33 H 8.375455 3.254617 0.000000 34 H 10.004643 2.599443 1.779275 0.000000 35 H 8.256156 3.058803 4.263906 4.742279 0.000000 36 H 9.986651 2.496971 4.715812 4.521558 1.776219 37 H 9.037962 2.474180 4.856322 4.870753 1.774225 38 H 8.725292 4.031654 2.596565 3.461161 3.486617 39 H 10.528448 4.317085 4.525275 4.583789 3.534722 40 H 13.944419 4.493406 6.144565 4.648605 6.433881 41 H 13.001528 5.803764 6.596431 6.118491 5.546739 42 H 11.843981 4.892988 3.582841 2.543107 6.829300 43 H 6.628378 5.144009 4.653524 5.380078 5.923088 44 H 11.057075 6.954723 4.765269 5.186591 7.111203 45 H 4.579770 6.834789 5.921483 7.087361 6.696670 46 H 4.595322 5.574117 4.513619 6.030606 3.811995 47 H 2.674641 8.948846 7.722580 9.137663 8.188829 48 H 2.674499 8.048715 6.725694 8.367710 6.075876 36 37 38 39 40 36 H 0.000000 37 H 1.772445 0.000000 38 H 3.984698 4.817525 0.000000 39 H 3.163287 4.703413 2.406506 0.000000 40 H 4.928100 6.132072 6.046623 4.950158 0.000000 41 H 4.513248 6.280744 4.761144 2.498800 4.299269 42 H 6.395504 7.166687 4.507312 5.348149 4.657856 43 H 6.816243 5.599009 6.649671 8.331074 9.353592 44 H 7.245182 8.326049 3.662052 4.640969 7.106784 45 H 7.997160 6.727871 7.459940 9.303129 11.184839 46 H 5.521692 4.918690 4.394262 6.007044 9.489659 47 H 9.729377 8.521234 8.828694 10.744231 13.288331 48 H 7.839261 7.195567 6.466601 8.075550 11.918705 41 42 43 44 45 41 H 0.000000 42 H 6.223273 0.000000 43 H 10.473364 7.598093 0.000000 44 H 5.767958 4.166505 9.281122 0.000000 45 H 11.648597 9.219334 2.253129 10.095457 0.000000 46 H 8.470494 8.004831 4.791651 7.447772 4.296693 47 H 13.196112 11.120456 4.699744 11.276783 2.452692 48 H 10.512515 10.159077 6.341055 8.999523 4.958967 46 47 48 46 H 0.000000 47 H 4.957001 0.000000 48 H 2.479871 4.305468 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757683 0.0624208 0.0596286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5910777653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000003 -0.000072 0.000021 Rot= 1.000000 -0.000032 -0.000004 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3369 2952. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3691 2015. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75126977 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 -0.000018174 -0.000002579 -0.000044284 2 9 0.000005658 -0.000000768 -0.000010444 3 9 -0.000025740 -0.000002347 -0.000003749 4 8 0.000004054 -0.000006629 -0.000021584 5 7 -0.000002526 0.000030659 0.000068636 6 7 0.000016908 0.000001470 0.000014705 7 7 -0.000005824 0.000004728 0.000001367 8 7 0.000031710 -0.000001624 -0.000009884 9 7 -0.000025227 -0.000011650 0.000019901 10 6 0.000009701 -0.000043408 0.000032573 11 6 -0.000004440 0.000035257 -0.000011722 12 6 -0.000005205 -0.000010510 -0.000026211 13 6 -0.000008055 0.000005133 -0.000041216 14 6 -0.000003837 -0.000001084 -0.000002906 15 6 0.000004214 -0.000002192 0.000034659 16 6 0.000012166 -0.000005772 0.000036384 17 6 0.000017327 0.000004682 0.000018106 18 6 -0.000017664 0.000008794 -0.000016516 19 6 -0.000023903 0.000001488 -0.000021184 20 6 -0.000028706 -0.000006933 0.000003991 21 6 -0.000001438 -0.000043976 -0.000034696 22 6 0.000011994 -0.000009780 0.000010683 23 6 0.000047102 0.000010929 0.000009321 24 6 0.000005133 -0.000004071 -0.000008018 25 6 -0.000020670 0.000013974 0.000007998 26 6 0.000004445 0.000012114 -0.000020583 27 6 -0.000005293 -0.000009572 0.000011733 28 6 -0.000030474 -0.000005866 -0.000011457 29 6 0.000012139 -0.000001437 0.000016620 30 6 0.000002723 -0.000004338 0.000010936 31 6 0.000033107 0.000025968 -0.000041485 32 1 0.000002078 -0.000011907 0.000007597 33 1 0.000002733 -0.000002723 0.000000176 34 1 -0.000001148 -0.000004396 0.000012364 35 1 -0.000003095 0.000004075 0.000000784 36 1 -0.000006289 0.000001513 -0.000005782 37 1 0.000001241 -0.000002458 -0.000007230 38 1 0.000003768 0.000019136 -0.000004535 39 1 0.000002525 0.000003344 0.000003926 40 1 0.000005869 -0.000001686 0.000002818 41 1 0.000002332 0.000004887 0.000003921 42 1 -0.000003173 0.000008061 0.000012519 43 1 0.000002097 -0.000006370 -0.000005449 44 1 -0.000002347 0.000005207 0.000008104 45 1 0.000001236 -0.000003499 0.000008014 46 1 -0.000002173 0.000003365 -0.000004258 47 1 0.000003927 -0.000001108 -0.000001033 48 1 -0.000000781 0.000003895 -0.000003611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068636 RMS 0.000016568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037266 RMS 0.000008502 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.03D-07 DEPred=-8.94D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.14D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00092 0.00319 0.00373 0.00459 0.00719 Eigenvalues --- 0.00816 0.01005 0.01290 0.01509 0.01685 Eigenvalues --- 0.01724 0.01800 0.01964 0.02001 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02275 0.02283 Eigenvalues --- 0.02408 0.02511 0.02557 0.02771 0.02887 Eigenvalues --- 0.03554 0.03897 0.04886 0.04941 0.05388 Eigenvalues --- 0.05621 0.05695 0.05836 0.05896 0.06321 Eigenvalues --- 0.06802 0.08034 0.08697 0.09375 0.12763 Eigenvalues --- 0.14679 0.15882 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16047 0.16083 0.16203 0.16324 0.17094 Eigenvalues --- 0.17784 0.18904 0.20584 0.21991 0.22330 Eigenvalues --- 0.22669 0.23382 0.23540 0.23841 0.24189 Eigenvalues --- 0.24329 0.24781 0.24839 0.24983 0.24996 Eigenvalues --- 0.25043 0.25182 0.25483 0.25957 0.26210 Eigenvalues --- 0.27611 0.28011 0.29264 0.29991 0.30799 Eigenvalues --- 0.31871 0.33435 0.33687 0.34349 0.34452 Eigenvalues --- 0.34483 0.34495 0.34714 0.34786 0.35214 Eigenvalues --- 0.35397 0.35405 0.35472 0.35479 0.35535 Eigenvalues --- 0.35614 0.35666 0.35854 0.35918 0.36008 Eigenvalues --- 0.36431 0.41201 0.41680 0.42374 0.42817 Eigenvalues --- 0.43094 0.43318 0.45348 0.46325 0.46503 Eigenvalues --- 0.46775 0.47058 0.47551 0.47635 0.47806 Eigenvalues --- 0.48115 0.48817 0.49328 0.50344 0.52486 Eigenvalues --- 0.53342 0.54781 0.56936 0.60637 0.61100 Eigenvalues --- 0.64231 0.66646 1.27934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.32370853D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.22359 -0.62264 -0.41696 -0.33584 0.15185 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199717 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30146 -0.00004 0.00027 -0.00016 0.00011 3.30157 R2 3.23246 0.00001 -0.00009 0.00003 -0.00006 3.23240 R3 2.55167 -0.00001 0.00008 -0.00004 0.00004 2.55171 R4 2.53093 0.00003 -0.00004 0.00005 0.00001 2.53094 R5 2.65411 0.00003 -0.00017 0.00011 -0.00006 2.65405 R6 1.84545 0.00002 -0.00007 0.00005 -0.00001 1.84544 R7 2.55026 0.00002 -0.00004 0.00002 -0.00002 2.55024 R8 2.73665 0.00002 -0.00005 0.00006 0.00001 2.73666 R9 2.53377 -0.00002 0.00002 -0.00003 -0.00001 2.53377 R10 2.45377 -0.00000 -0.00008 0.00003 -0.00005 2.45372 R11 2.60117 -0.00002 0.00011 -0.00005 0.00006 2.60123 R12 2.49962 0.00000 -0.00005 0.00002 -0.00002 2.49960 R13 2.50134 0.00001 -0.00001 0.00001 0.00000 2.50134 R14 2.55608 -0.00003 0.00010 -0.00007 0.00003 2.55611 R15 2.19717 -0.00003 0.00001 -0.00002 -0.00000 2.19717 R16 2.94794 -0.00003 0.00008 -0.00010 -0.00002 2.94792 R17 2.92114 0.00001 -0.00008 0.00006 -0.00002 2.92112 R18 2.89773 -0.00001 -0.00003 0.00001 -0.00002 2.89770 R19 2.89048 0.00000 -0.00002 0.00001 -0.00001 2.89047 R20 2.84345 -0.00000 -0.00003 0.00000 -0.00003 2.84342 R21 2.06795 0.00001 -0.00000 0.00001 0.00001 2.06795 R22 2.06558 0.00000 0.00000 0.00000 0.00001 2.06559 R23 2.05966 0.00001 -0.00001 0.00002 0.00001 2.05967 R24 2.63650 0.00000 -0.00011 0.00005 -0.00006 2.63643 R25 2.63863 -0.00002 0.00009 -0.00005 0.00004 2.63867 R26 2.06172 -0.00000 0.00001 -0.00000 0.00001 2.06173 R27 2.06543 0.00001 0.00001 0.00001 0.00001 2.06545 R28 2.06551 0.00000 0.00001 -0.00000 0.00001 2.06552 R29 2.61656 0.00001 0.00005 -0.00000 0.00005 2.61660 R30 2.62891 0.00001 -0.00007 0.00004 -0.00003 2.62887 R31 2.04876 0.00000 -0.00001 0.00000 -0.00001 2.04876 R32 2.59444 0.00001 -0.00004 0.00003 -0.00001 2.59442 R33 2.77701 0.00000 -0.00005 0.00002 -0.00003 2.77698 R34 2.62016 -0.00001 -0.00006 0.00000 -0.00005 2.62010 R35 2.04741 -0.00000 -0.00001 0.00000 -0.00001 2.04741 R36 2.61856 -0.00001 0.00008 -0.00004 0.00004 2.61860 R37 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R38 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04225 -0.00000 -0.00000 -0.00000 -0.00001 2.04225 R40 2.65102 -0.00001 0.00000 0.00000 0.00000 2.65103 R41 2.65012 -0.00001 -0.00002 0.00000 -0.00002 2.65010 R42 2.04369 0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61618 -0.00001 0.00004 -0.00003 0.00001 2.61619 R44 2.05011 0.00001 -0.00001 0.00001 0.00001 2.05012 R45 2.61781 0.00001 0.00000 0.00000 0.00001 2.61782 R46 2.04871 0.00000 0.00001 -0.00000 0.00001 2.04871 R47 2.65020 -0.00001 -0.00004 0.00001 -0.00003 2.65017 R48 2.04979 0.00000 -0.00002 0.00001 -0.00001 2.04979 R49 2.64803 -0.00001 0.00000 -0.00001 -0.00001 2.64802 R50 2.05006 0.00000 -0.00002 0.00001 -0.00001 2.05005 R51 2.69906 0.00002 0.00001 0.00001 0.00002 2.69908 A1 1.56381 0.00000 -0.00004 0.00002 -0.00003 1.56378 A2 1.86896 0.00002 0.00014 0.00003 0.00018 1.86914 A3 2.09786 -0.00001 -0.00007 0.00000 -0.00007 2.09779 A4 1.91101 -0.00001 0.00005 -0.00005 -0.00000 1.91101 A5 2.27365 0.00002 0.00004 0.00003 0.00008 2.27373 A6 1.95546 0.00000 0.00007 -0.00003 0.00004 1.95549 A7 1.79358 0.00001 0.00000 0.00001 0.00001 1.79359 A8 1.79148 0.00002 0.00001 -0.00003 -0.00002 1.79146 A9 1.87372 -0.00000 0.00011 -0.00006 0.00005 1.87377 A10 1.90481 0.00001 0.00005 0.00010 0.00015 1.90496 A11 1.93164 0.00000 -0.00006 0.00003 -0.00003 1.93161 A12 1.91950 0.00000 -0.00010 0.00002 -0.00007 1.91942 A13 1.90864 -0.00000 -0.00002 -0.00003 -0.00005 1.90859 A14 1.92489 -0.00001 0.00001 -0.00006 -0.00005 1.92484 A15 1.94188 -0.00002 0.00007 -0.00007 -0.00000 1.94188 A16 1.96948 0.00000 0.00004 0.00000 0.00005 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-0.00001 -0.00001 -0.00002 0.00042 D114 -3.13995 -0.00000 -0.00007 0.00001 -0.00006 -3.14001 D115 3.14017 -0.00000 0.00002 -0.00001 0.00001 3.14018 D116 -0.00022 -0.00000 -0.00004 0.00000 -0.00003 -0.00025 D117 -0.00068 -0.00000 0.00007 -0.00003 0.00004 -0.00064 D118 -3.14101 -0.00000 0.00001 -0.00003 -0.00002 -3.14103 D119 3.13774 0.00000 0.00017 -0.00000 0.00017 3.13791 D120 -0.00259 0.00000 0.00012 -0.00001 0.00011 -0.00248 D121 0.00154 -0.00000 -0.00011 0.00003 -0.00008 0.00146 D122 -3.14131 0.00000 -0.00005 0.00003 -0.00002 -3.14133 D123 -3.14125 -0.00000 -0.00005 0.00001 -0.00004 -3.14129 D124 -0.00092 0.00000 -0.00000 0.00002 0.00002 -0.00090 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.012546 0.000006 NO RMS Displacement 0.001997 0.000004 NO Predicted change in Energy=-1.056350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751714 -1.690776 2.572206 2 9 0 -3.566830 -1.125921 1.732738 3 9 0 -6.996555 -1.102160 -1.444669 4 8 0 -0.862518 0.286472 -1.250753 5 7 0 -2.134224 2.035389 0.728919 6 7 0 1.550136 -1.021149 0.233754 7 7 0 -1.830568 2.735685 -0.384006 8 7 0 -3.510310 3.736343 0.734780 9 7 0 8.651314 0.927778 -1.678991 10 6 0 -1.554302 -0.209551 -0.133651 11 6 0 -0.884822 -1.560640 0.266187 12 6 0 -1.434252 0.803355 1.027845 13 6 0 -3.028990 -0.454572 -0.475073 14 6 0 -0.803046 -2.513743 -0.927338 15 6 0 0.479230 -1.379119 0.874843 16 6 0 -3.962892 -0.896759 0.462325 17 6 0 -3.504967 -0.244235 -1.770807 18 6 0 2.651123 -0.964908 1.058036 19 6 0 -5.297203 -1.121705 0.168625 20 6 0 -4.835574 -0.456380 -2.116858 21 6 0 -3.137114 2.642358 1.379745 22 6 0 2.403430 -1.296275 2.367129 23 6 0 -5.710642 -0.892099 -1.134727 24 6 0 3.946926 -0.566858 0.490650 25 6 0 -2.685747 3.743711 -0.337447 26 6 0 5.124002 -0.586244 1.253634 27 6 0 4.017096 -0.155117 -0.848079 28 6 0 6.334360 -0.202653 0.701791 29 6 0 5.222449 0.230081 -1.411791 30 6 0 6.390269 0.209137 -0.637634 31 6 0 7.636724 0.605154 -1.211683 32 1 0 -1.526637 -2.006575 1.032174 33 1 0 -0.377119 1.034362 1.182412 34 1 0 -1.852198 0.403098 1.951460 35 1 0 -0.148319 -2.101965 -1.696817 36 1 0 -1.794210 -2.677429 -1.357942 37 1 0 -0.402852 -3.479425 -0.607949 38 1 0 -1.064010 1.239992 -1.313031 39 1 0 -2.797779 0.088547 -2.522163 40 1 0 -5.985414 -1.463650 0.932356 41 1 0 -5.192528 -0.290046 -3.126933 42 1 0 -3.550639 2.262957 2.303894 43 1 0 3.086160 -1.326354 3.204332 44 1 0 -2.705502 4.506726 -1.103604 45 1 0 5.101885 -0.909105 2.289118 46 1 0 3.108066 -0.140992 -1.438680 47 1 0 7.238694 -0.222285 1.300429 48 1 0 5.265785 0.548361 -2.447984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435492 0.000000 3 F 8.747425 4.675414 0.000000 4 O 4.596768 4.267244 6.292242 0.000000 5 N 5.060697 3.613017 6.181502 2.931731 0.000000 6 N 2.560124 5.333036 8.710316 3.120021 4.812704 7 N 5.916158 4.733625 6.522383 2.772547 1.349527 8 N 7.141051 4.963942 6.349410 4.780664 2.187896 9 N 9.345222 12.850705 15.780728 9.545034 11.106425 10 C 3.851416 2.893684 5.668654 1.404465 2.473882 11 C 2.830708 3.087543 6.363216 2.390278 3.834913 12 C 3.658441 2.960890 6.378364 2.405423 1.448180 13 C 5.010772 2.369474 4.135343 2.417525 2.906908 14 C 3.916805 4.079284 6.373363 2.819458 5.020939 15 C 1.747117 4.143753 7.832254 3.015400 4.302360 16 C 5.225856 1.350306 3.589141 3.734567 3.465919 17 C 6.250886 3.613312 3.610207 2.744930 3.650240 18 C 2.535221 6.256523 9.967952 4.386586 5.657707 19 C 6.533793 2.332522 2.343266 4.864569 4.503956 20 C 7.397894 4.108209 2.353447 4.133659 4.648080 21 C 5.943147 3.809092 6.074044 4.200417 1.340811 22 C 1.710512 6.006286 10.145305 5.124507 5.862936 23 C 7.492749 3.587891 1.339314 4.990671 4.983386 24 C 3.975606 7.636221 11.126177 5.185693 6.618825 25 C 7.058036 5.364260 6.579625 4.013825 2.087984 26 C 4.698459 8.720743 12.427990 6.547672 7.734994 27 C 4.971852 8.069635 11.070380 4.916073 6.717438 28 C 6.072800 9.997441 13.532543 7.473067 8.759365 29 C 6.288831 9.432827 12.291461 6.087359 7.871621 30 C 6.760625 10.322057 13.475084 7.279067 8.824378 31 C 8.184893 11.712636 14.734384 8.505304 10.063942 32 H 2.768088 2.329963 6.072292 3.303162 4.098610 33 H 3.260700 3.891521 7.435269 2.591379 2.072470 34 H 3.398528 2.307748 6.345385 3.353690 2.058766 35 H 4.382202 4.939709 6.925426 2.532526 5.190926 36 H 4.785528 3.886086 5.436303 3.108738 5.165391 37 H 3.826966 4.585690 7.058924 3.847918 5.932793 38 H 5.194355 4.597647 6.379506 0.976565 2.438765 39 H 6.458908 4.491164 4.495386 2.323982 3.847082 40 H 6.937549 2.569868 2.608320 5.837204 5.207334 41 H 8.353217 5.192107 2.596931 4.754094 5.443204 42 H 5.849295 3.436710 6.103284 4.875245 2.130391 43 H 2.445818 6.816747 11.105162 6.167743 6.684414 44 H 7.992056 6.365016 7.070294 4.607471 3.129218 45 H 4.428897 8.689256 12.662965 7.038053 7.966526 46 H 4.903206 7.455348 10.150234 3.997947 6.075913 47 H 6.771617 10.851857 14.524189 8.508643 9.657914 48 H 7.112867 9.914471 12.413535 6.249643 8.189267 6 7 8 9 10 6 N 0.000000 7 N 5.091619 0.000000 8 N 6.963682 2.252672 0.000000 9 N 7.608130 10.715194 12.712963 0.000000 10 C 3.229739 2.968740 4.488899 10.384421 0.000000 11 C 2.494217 4.446976 5.930498 10.045588 1.559974 12 C 3.586916 2.425756 3.605318 10.443232 1.545789 13 C 4.668173 3.409142 4.388529 11.823275 1.533398 14 C 3.018847 5.376570 7.011098 10.089300 2.550221 15 C 1.298452 4.883798 6.488759 8.867176 2.553469 16 C 5.519165 4.296246 4.663121 12.924100 2.574635 17 C 5.493261 3.688733 4.703509 12.212994 2.546875 18 C 1.376509 5.988274 7.756901 6.861186 4.435796 19 C 6.848387 5.215594 5.207125 14.218833 3.864285 20 C 6.828003 4.714033 5.240905 13.564799 3.841975 21 C 6.058456 2.196951 1.323654 12.298890 3.595698 22 C 2.314108 6.461593 7.934993 7.768756 4.806091 23 C 7.389742 5.364641 5.455180 14.487028 4.329340 24 C 2.452954 6.712023 8.613217 5.391896 5.548057 25 C 6.401005 1.322730 1.352637 11.758324 4.117035 26 C 3.741900 7.879285 9.669814 4.830578 6.831267 27 C 2.829535 6.539669 8.620367 4.831051 5.617281 28 C 4.876248 8.745218 10.603504 3.509170 7.932780 29 C 4.214176 7.555094 9.652084 3.509316 6.910230 30 C 5.069498 8.604065 10.599347 2.590983 7.971544 31 C 6.463799 9.739293 11.740929 1.162694 9.289826 32 H 3.327923 4.958525 6.083133 10.933963 2.142244 33 H 2.973110 2.731425 4.161486 9.471620 2.159885 34 H 4.068768 3.300884 3.916652 11.125612 2.193575 35 H 2.789269 5.287371 7.162506 9.306622 2.828694 36 H 4.057267 5.500153 6.961391 11.054844 2.765297 37 H 3.250500 6.380918 7.970353 10.126624 3.498982 38 H 3.786695 1.920363 4.050886 9.727226 1.931968 39 H 5.266011 3.537591 4.941841 11.510734 2.709260 40 H 7.580789 6.052270 5.762387 15.058947 4.726932 41 H 7.569164 5.289751 5.827048 13.972530 4.711995 42 H 6.410050 3.225977 2.152815 12.904796 4.005033 43 H 3.358103 7.317824 8.674272 7.739438 5.824369 44 H 7.103266 2.102360 2.149619 11.921293 4.950691 45 H 4.105118 8.275808 9.907878 5.631917 7.117866 46 H 2.449256 5.811860 7.972487 5.650453 4.842053 47 H 5.842575 9.687024 11.468731 3.492146 8.909183 48 H 4.843669 7.707309 9.864738 3.492437 7.241834 11 12 13 14 15 11 C 0.000000 12 C 2.543712 0.000000 13 C 2.523948 2.526724 0.000000 14 C 1.529573 3.901834 3.065870 0.000000 15 C 1.504675 2.906547 3.871003 2.485851 0.000000 16 C 3.154952 3.099067 1.395140 3.811879 4.487235 17 C 3.570354 3.635623 1.396324 3.628013 4.915409 18 C 3.672169 4.451736 5.905468 4.274562 2.218615 19 C 4.435233 4.400739 2.450348 4.830771 5.825133 20 C 4.744126 4.800529 2.441148 4.680703 6.168375 21 C 4.896736 2.530909 3.611512 6.111946 5.431864 22 C 3.911067 4.574924 6.188519 4.755757 2.436458 23 C 5.069325 5.083187 2.796038 5.172740 6.526107 24 C 4.937993 5.578812 7.043340 5.325720 3.582219 25 C 5.634168 3.475047 4.214539 6.561118 6.142484 26 C 6.166884 6.707657 8.335289 6.603165 4.727160 27 C 5.219758 5.844224 7.062304 5.366858 4.121061 28 C 7.358700 7.840261 9.440381 7.677094 5.974661 29 C 6.581872 7.112815 8.332613 6.638513 5.506029 30 C 7.541615 8.021848 9.444013 7.696869 6.304803 31 C 8.915801 9.345447 10.743513 9.002116 7.714963 32 H 1.094313 2.811452 2.633927 2.149533 2.107594 33 H 2.798440 1.093063 3.463612 4.149881 2.579306 34 H 2.762650 1.089931 2.829930 4.230386 3.125853 35 H 2.165376 4.185487 3.536217 1.091021 2.744041 36 H 2.170714 4.235259 2.691697 1.092987 3.440853 37 H 2.162901 4.699129 4.007991 1.093026 2.718092 38 H 3.220184 2.409862 2.726696 3.782512 3.745414 39 H 3.762197 3.869460 2.130497 3.646141 4.942923 40 H 5.144826 5.085421 3.426301 5.605185 6.465452 41 H 5.628855 5.708095 3.426416 5.389861 7.026316 42 H 5.087115 2.870163 3.921702 6.388036 5.616650 43 H 4.945330 5.450402 7.189791 5.797113 3.496483 44 H 6.481060 4.458039 5.011405 7.275809 6.978534 45 H 6.352747 6.873457 8.599911 6.912934 4.856957 46 H 4.567836 5.254350 6.220155 4.603066 3.714314 47 H 8.297732 8.737634 10.422654 8.653515 6.870935 48 H 7.045890 7.552278 8.584960 6.965598 6.137383 16 17 18 19 20 16 C 0.000000 17 C 2.371152 0.000000 18 C 6.641137 6.813161 0.000000 19 C 1.384647 2.782707 7.999470 0.000000 20 C 2.758205 1.391140 8.147956 2.424704 0.000000 21 C 3.748189 4.288789 6.827851 4.505660 4.971234 22 C 6.657172 7.289612 1.372910 8.010221 8.556561 23 C 2.367537 2.385231 8.644803 1.386498 1.385704 24 C 7.916745 7.794163 1.469516 9.266363 9.162075 25 C 4.879006 4.316174 7.252630 5.545096 5.042700 26 C 9.126567 9.150044 2.509338 10.491210 10.515238 27 C 8.120800 7.578970 2.480911 9.419349 8.948202 28 C 10.323397 10.145335 3.778118 11.679991 11.522872 29 C 9.442063 8.747665 3.760288 10.723251 10.106046 30 C 10.469998 9.970222 4.270234 11.790598 11.342423 31 C 11.815631 11.188000 5.698503 13.121500 12.550076 32 H 2.737107 3.856985 4.305742 3.968108 4.823751 33 H 4.135882 4.487733 3.630812 5.466591 5.743284 34 H 2.891743 4.123828 4.790569 4.167924 5.117660 35 H 4.545919 3.837149 4.088887 5.563433 4.985453 36 H 3.344748 3.002928 5.341411 4.125730 3.841732 37 H 4.526536 4.630529 4.292443 5.487857 5.573565 38 H 4.015111 2.893226 4.928058 5.068811 4.212898 39 H 3.351938 1.084156 6.604403 3.866804 2.147981 40 H 2.152415 3.866094 8.651838 1.083442 3.410928 41 H 3.842249 2.165419 8.915843 3.400487 1.084128 42 H 3.680372 4.784485 7.101629 4.366441 5.346859 43 H 7.575769 8.328622 2.219569 8.918418 9.582577 44 H 5.764618 4.863737 7.956438 6.325719 5.495117 45 H 9.247026 9.539546 2.743157 10.615211 10.879828 46 H 7.360941 6.622173 2.668562 8.613581 7.978772 47 H 11.253127 11.174042 4.653607 12.618980 12.550721 48 H 9.784004 8.832489 4.628025 11.009654 10.156603 21 22 23 24 25 21 C 0.000000 22 C 6.869161 0.000000 23 C 5.043610 8.846724 0.000000 24 C 7.827719 2.536849 9.798789 0.000000 25 C 2.089368 7.656103 5.592529 7.953559 0.000000 26 C 8.870503 3.024158 11.098979 1.402864 9.070404 27 C 7.998236 3.774086 9.759825 1.402373 7.771081 28 C 9.912746 4.406991 12.203697 2.424266 9.900310 29 C 9.137508 4.955489 10.994022 2.425150 8.720056 30 C 10.037999 5.214380 12.161080 2.800914 9.744609 31 C 11.266822 6.618965 13.431302 4.229203 10.824428 32 H 4.932243 4.210945 4.841840 5.685590 6.023719 33 H 3.200339 3.816657 6.125917 4.662596 3.870441 34 H 2.644267 4.601197 5.107806 6.058434 4.134440 35 H 6.395837 4.865822 5.720066 4.890052 6.516008 36 H 6.131758 5.779613 4.309950 6.390028 6.562568 37 H 6.993092 4.635995 5.928270 5.348882 7.580137 38 H 3.676334 5.656799 5.115544 5.623830 3.138535 39 H 4.675680 7.271553 3.372153 7.416041 4.259784 40 H 5.017197 8.512302 2.162176 9.982521 6.294189 41 H 5.756202 9.428456 2.144712 9.833268 5.507847 42 H 1.081203 6.937079 5.142384 8.216398 3.149183 43 H 7.603219 1.080710 9.818337 2.946493 8.459590 44 H 3.135152 8.474786 6.178928 8.516907 1.081471 45 H 9.017813 2.727205 11.341681 2.164613 9.444297 46 H 7.395460 4.039229 8.855855 2.146477 7.062004 47 H 10.764287 5.066664 13.193330 3.407376 10.812322 48 H 9.468107 5.897548 11.148162 3.408617 8.825615 26 27 28 29 30 26 C 0.000000 27 C 2.414190 0.000000 28 C 1.384427 2.788202 0.000000 29 C 2.789368 1.385289 2.427104 0.000000 30 C 2.411008 2.410170 1.402411 1.401272 0.000000 31 C 3.716314 3.716440 2.451548 2.451417 1.428290 32 H 6.804218 6.139725 8.072085 7.518361 8.388983 33 H 5.735309 4.984664 6.841429 6.223497 7.056281 34 H 7.080475 6.526686 8.303514 7.835306 8.641718 35 H 6.228960 4.675603 7.168392 5.862152 7.015426 36 H 7.684728 6.355572 8.743036 7.595395 8.708434 37 H 6.510154 5.535759 7.605438 6.786060 7.729998 38 H 6.943660 5.289626 7.802347 6.367829 7.555468 39 H 8.801512 7.021713 9.688893 8.097964 9.380098 40 H 11.148640 10.243652 12.386287 11.574971 12.586525 41 H 11.211953 9.488338 12.146436 10.568065 11.857782 42 H 9.190778 8.547083 10.313059 9.741970 10.568464 43 H 2.916468 4.319777 4.251613 5.319287 5.294863 44 H 9.633071 8.184827 10.351657 9.013162 10.070723 45 H 1.084876 3.404008 2.130182 3.874146 3.387666 46 H 3.392757 1.084133 3.872259 2.146866 3.396634 47 H 2.146294 3.872893 1.084700 3.409695 2.159176 48 H 3.874198 2.147976 3.409833 1.084839 2.157986 31 32 33 34 35 31 C 0.000000 32 H 9.788933 0.000000 33 H 8.374818 3.254422 0.000000 34 H 10.004296 2.599539 1.779266 0.000000 35 H 8.256558 3.058799 4.263667 4.742202 0.000000 36 H 9.986955 2.496858 4.715819 4.521632 1.776218 37 H 9.037869 2.474304 4.855958 4.870848 1.774209 38 H 8.724452 4.031652 2.596410 3.461002 3.486325 39 H 10.529155 4.317251 4.525267 4.583271 3.535418 40 H 13.944156 4.492819 6.144556 4.648311 6.433636 41 H 13.002280 5.803740 6.596414 6.117870 5.547281 42 H 11.843340 4.893135 3.583072 2.543224 6.828911 43 H 6.628691 5.143818 4.653540 5.380342 5.923234 44 H 11.054211 6.955168 4.764930 5.186647 7.110970 45 H 4.579738 6.835323 5.917883 7.084854 6.698898 46 H 4.595324 5.573688 4.516425 6.032686 3.810000 47 H 2.674657 8.949116 7.719695 9.135605 8.190522 48 H 2.674513 8.048366 6.727431 8.369103 6.074620 36 37 38 39 40 36 H 0.000000 37 H 1.772446 0.000000 38 H 3.985148 4.817382 0.000000 39 H 3.164362 4.704287 2.407028 0.000000 40 H 4.927973 6.131956 6.047451 4.950155 0.000000 41 H 4.514143 6.281593 4.761924 2.498780 4.299283 42 H 6.395429 7.166753 4.506876 5.346559 4.657988 43 H 6.815994 5.598429 6.649558 8.331593 9.352763 44 H 7.246188 8.326252 3.661954 4.641242 7.109736 45 H 7.999009 6.730651 7.457369 9.303141 11.183761 46 H 5.520177 4.915465 4.396490 6.008797 9.490133 47 H 9.730778 8.523151 8.826286 10.744284 13.287344 48 H 7.838204 7.193208 6.467826 8.077004 11.919075 41 42 43 44 45 41 H 0.000000 42 H 6.221536 0.000000 43 H 10.473563 7.598753 0.000000 44 H 5.769591 4.166509 9.280436 0.000000 45 H 11.648681 9.215659 2.252744 10.089454 0.000000 46 H 8.471852 8.007758 4.791985 7.450580 4.296718 47 H 13.196265 11.117243 4.699719 11.270757 2.452587 48 H 10.513810 10.161177 6.341451 9.000968 4.958952 46 47 48 46 H 0.000000 47 H 4.956956 0.000000 48 H 2.479849 4.305447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757309 0.0624261 0.0596301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5717203963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000024 -0.000172 0.000028 Rot= 1.000000 -0.000069 -0.000008 0.000004 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1446 722. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3531 229. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75126987 A.U. after 7 cycles NFock= 7 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 -0.000032529 0.000006188 -0.000063383 2 9 -0.000000232 0.000001822 -0.000016225 3 9 -0.000021482 -0.000001890 0.000000109 4 8 0.000031739 -0.000004967 -0.000021832 5 7 -0.000005489 0.000013036 0.000064401 6 7 0.000034730 0.000009402 0.000008632 7 7 0.000001317 0.000005288 -0.000012717 8 7 0.000013453 -0.000030405 -0.000037616 9 7 -0.000025578 -0.000008867 0.000014969 10 6 -0.000000449 -0.000050070 0.000047948 11 6 -0.000005476 0.000022993 -0.000017060 12 6 -0.000010866 -0.000003804 -0.000027748 13 6 -0.000012844 0.000017460 -0.000076448 14 6 -0.000002083 -0.000009333 -0.000013586 15 6 0.000002976 -0.000015283 0.000067664 16 6 -0.000008491 -0.000015872 0.000060922 17 6 0.000023455 0.000005141 0.000029009 18 6 -0.000044836 0.000003408 -0.000026942 19 6 -0.000001029 0.000003023 -0.000002947 20 6 -0.000042328 -0.000010954 0.000009713 21 6 0.000019092 -0.000028345 -0.000009209 22 6 0.000029490 -0.000010905 0.000022907 23 6 0.000046674 0.000017092 -0.000017160 24 6 0.000015153 -0.000000341 -0.000003916 25 6 -0.000020460 0.000038820 0.000032139 26 6 0.000014320 0.000011573 -0.000016739 27 6 -0.000009055 -0.000003161 -0.000007193 28 6 -0.000035354 -0.000010728 0.000003206 29 6 0.000010004 -0.000003861 0.000023638 30 6 0.000005205 0.000001840 -0.000006036 31 6 0.000028915 0.000019133 -0.000028120 32 1 0.000010077 -0.000010423 0.000005375 33 1 0.000000292 -0.000001960 -0.000001730 34 1 -0.000002271 -0.000003647 0.000010412 35 1 -0.000003430 0.000005099 0.000002652 36 1 -0.000004280 0.000005654 -0.000002849 37 1 -0.000002681 0.000000015 -0.000005480 38 1 -0.000009568 0.000021506 -0.000003548 39 1 0.000005280 0.000001716 0.000003907 40 1 0.000002067 -0.000002862 0.000001450 41 1 0.000001118 0.000004744 0.000002194 42 1 -0.000002957 0.000013971 0.000013943 43 1 0.000004320 -0.000006546 -0.000007831 44 1 -0.000000732 0.000002882 0.000004784 45 1 0.000000433 -0.000003933 0.000005620 46 1 0.000000707 0.000002659 -0.000001633 47 1 0.000005983 -0.000000854 -0.000000703 48 1 -0.000002301 0.000004545 -0.000006946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076448 RMS 0.000020486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054472 RMS 0.000009722 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.07D-07 DEPred=-1.06D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.11D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00070 0.00289 0.00367 0.00458 0.00737 Eigenvalues --- 0.00810 0.01008 0.01292 0.01509 0.01700 Eigenvalues --- 0.01718 0.01799 0.01988 0.02014 0.02062 Eigenvalues --- 0.02074 0.02136 0.02142 0.02171 0.02179 Eigenvalues --- 0.02181 0.02184 0.02197 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02284 Eigenvalues --- 0.02412 0.02515 0.02584 0.02781 0.02896 Eigenvalues --- 0.03883 0.04268 0.04883 0.04930 0.05431 Eigenvalues --- 0.05621 0.05699 0.05820 0.05913 0.06485 Eigenvalues --- 0.06798 0.08067 0.08633 0.09376 0.12770 Eigenvalues --- 0.14651 0.15937 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16045 0.16085 0.16183 0.16510 0.17197 Eigenvalues --- 0.17789 0.18870 0.20447 0.22001 0.22353 Eigenvalues --- 0.22681 0.23378 0.23609 0.23891 0.24184 Eigenvalues --- 0.24360 0.24739 0.24833 0.24991 0.25007 Eigenvalues --- 0.25130 0.25189 0.25558 0.25902 0.26236 Eigenvalues --- 0.27230 0.27878 0.29188 0.29846 0.31149 Eigenvalues --- 0.31832 0.33511 0.33858 0.34415 0.34458 Eigenvalues --- 0.34500 0.34544 0.34733 0.34797 0.35144 Eigenvalues --- 0.35389 0.35405 0.35456 0.35485 0.35527 Eigenvalues --- 0.35550 0.35622 0.35851 0.35962 0.36229 Eigenvalues --- 0.36312 0.41185 0.41684 0.42383 0.42866 Eigenvalues --- 0.43048 0.43486 0.45345 0.46084 0.46427 Eigenvalues --- 0.46754 0.47113 0.47618 0.47678 0.47719 Eigenvalues --- 0.48290 0.48719 0.49785 0.50883 0.52667 Eigenvalues --- 0.53362 0.55343 0.56914 0.59674 0.61641 Eigenvalues --- 0.63866 0.65447 1.27237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.50650811D-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. 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: 1.33489 0.23883 -0.46155 -0.11217 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139833 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30157 -0.00005 0.00012 -0.00016 -0.00004 3.30153 R2 3.23240 0.00002 -0.00005 0.00004 -0.00002 3.23238 R3 2.55171 -0.00002 0.00003 -0.00004 -0.00001 2.55170 R4 2.53094 0.00002 -0.00000 0.00004 0.00004 2.53098 R5 2.65405 0.00004 -0.00007 0.00009 0.00002 2.65407 R6 1.84544 0.00002 -0.00002 0.00003 0.00000 1.84544 R7 2.55024 0.00003 -0.00002 0.00004 0.00002 2.55026 R8 2.73666 0.00001 0.00000 0.00001 0.00002 2.73668 R9 2.53377 -0.00002 0.00000 -0.00003 -0.00003 2.53374 R10 2.45372 0.00001 -0.00004 0.00003 -0.00001 2.45371 R11 2.60123 -0.00003 0.00005 -0.00005 0.00000 2.60123 R12 2.49960 0.00001 -0.00002 0.00002 -0.00000 2.49959 R13 2.50134 0.00000 -0.00000 0.00001 0.00001 2.50136 R14 2.55611 -0.00004 0.00004 -0.00005 -0.00001 2.55610 R15 2.19717 -0.00003 0.00000 -0.00001 -0.00001 2.19716 R16 2.94792 -0.00001 0.00001 -0.00006 -0.00005 2.94787 R17 2.92112 0.00001 -0.00002 -0.00001 -0.00003 2.92109 R18 2.89770 0.00001 -0.00002 0.00000 -0.00001 2.89769 R19 2.89047 0.00001 -0.00001 0.00001 0.00000 2.89047 R20 2.84342 0.00000 -0.00002 0.00001 -0.00001 2.84341 R21 2.06795 0.00000 0.00000 0.00001 0.00001 2.06796 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05967 0.00001 -0.00000 0.00002 0.00002 2.05969 R24 2.63643 0.00003 -0.00006 0.00005 -0.00001 2.63643 R25 2.63867 -0.00003 0.00004 -0.00006 -0.00001 2.63866 R26 2.06173 -0.00000 0.00001 -0.00001 -0.00000 2.06173 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R28 2.06552 -0.00000 0.00001 -0.00000 0.00001 2.06553 R29 2.61660 -0.00001 0.00004 -0.00001 0.00003 2.61663 R30 2.62887 0.00002 -0.00003 0.00004 0.00001 2.62888 R31 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R32 2.59442 0.00001 -0.00002 0.00003 0.00001 2.59443 R33 2.77698 0.00001 -0.00002 0.00002 -0.00000 2.77698 R34 2.62010 0.00001 -0.00004 0.00001 -0.00003 2.62007 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61860 -0.00002 0.00004 -0.00004 -0.00000 2.61860 R37 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00001 2.04318 R39 2.04225 -0.00000 -0.00000 -0.00001 -0.00001 2.04224 R40 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R41 2.65010 -0.00000 -0.00001 -0.00001 -0.00002 2.65008 R42 2.04368 0.00000 -0.00000 0.00001 0.00000 2.04369 R43 2.61619 -0.00002 0.00002 -0.00002 -0.00001 2.61618 R44 2.05012 0.00001 0.00000 0.00001 0.00001 2.05013 R45 2.61782 0.00000 0.00000 0.00001 0.00001 2.61783 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.65017 0.00000 -0.00002 0.00000 -0.00002 2.65016 R48 2.04979 0.00001 -0.00001 0.00001 0.00000 2.04979 R49 2.64802 -0.00001 -0.00000 -0.00001 -0.00002 2.64800 R50 2.05005 0.00001 -0.00001 0.00001 -0.00000 2.05005 R51 2.69908 0.00001 0.00001 0.00001 0.00002 2.69910 A1 1.56378 0.00001 -0.00002 0.00003 0.00000 1.56378 A2 1.86914 0.00000 0.00010 -0.00000 0.00010 1.86924 A3 2.09779 0.00000 -0.00004 -0.00002 -0.00006 2.09773 A4 1.91101 -0.00001 0.00001 -0.00002 -0.00001 1.91100 A5 2.27373 0.00001 0.00004 0.00002 0.00006 2.27379 A6 1.95549 0.00000 0.00003 -0.00002 0.00001 1.95550 A7 1.79359 0.00001 0.00001 0.00002 0.00002 1.79361 A8 1.79146 0.00002 -0.00001 0.00003 0.00002 1.79149 A9 1.87377 -0.00001 0.00004 -0.00000 0.00003 1.87381 A10 1.90496 0.00000 0.00009 -0.00005 0.00004 1.90500 A11 1.93161 0.00001 -0.00002 -0.00001 -0.00003 1.93158 A12 1.91942 0.00001 -0.00007 0.00009 0.00002 1.91945 A13 1.90859 0.00000 -0.00003 0.00004 0.00001 1.90860 A14 1.92484 -0.00001 -0.00001 -0.00007 -0.00008 1.92476 A15 1.94188 -0.00002 0.00002 -0.00005 -0.00003 1.94185 A16 1.96953 0.00000 0.00003 0.00002 0.00005 1.96958 A17 1.85526 0.00001 -0.00002 0.00007 0.00005 1.85531 A18 1.92021 0.00002 -0.00003 0.00007 0.00004 1.92025 A19 1.90035 -0.00000 -0.00001 -0.00004 -0.00005 1.90030 A20 1.87308 -0.00001 0.00001 -0.00008 -0.00006 1.87302 A21 1.94425 0.00001 0.00003 -0.00003 -0.00000 1.94425 A22 1.89320 -0.00000 -0.00005 0.00001 -0.00004 1.89316 A23 1.87758 -0.00001 0.00004 -0.00000 0.00003 1.87761 A24 1.89636 -0.00000 0.00005 0.00000 0.00005 1.89641 A25 1.94585 -0.00000 -0.00005 0.00002 -0.00003 1.94582 A26 1.90566 0.00000 -0.00001 0.00000 -0.00001 1.90565 A27 2.14696 -0.00003 0.00008 -0.00010 -0.00002 2.14693 A28 2.10642 0.00002 -0.00004 0.00005 0.00001 2.10642 A29 2.02981 0.00001 -0.00003 0.00005 0.00002 2.02982 A30 1.92542 -0.00001 0.00001 -0.00001 -0.00000 1.92542 A31 1.93077 -0.00001 0.00004 -0.00004 -0.00000 1.93077 A32 1.91993 0.00000 0.00001 0.00002 0.00003 1.91996 A33 1.89955 0.00000 -0.00001 -0.00000 -0.00001 1.89953 A34 1.89634 0.00000 -0.00003 0.00002 -0.00001 1.89633 A35 1.89108 0.00000 -0.00001 0.00001 -0.00000 1.89107 A36 1.98255 0.00001 -0.00003 0.00003 0.00000 1.98256 A37 2.10931 -0.00001 -0.00005 -0.00003 -0.00008 2.10922 A38 2.19102 0.00000 0.00007 0.00000 0.00008 2.19109 A39 2.08242 0.00000 -0.00000 0.00001 0.00000 2.08243 A40 2.04277 0.00001 -0.00004 0.00004 0.00000 2.04277 A41 2.15800 -0.00002 0.00004 -0.00005 -0.00001 2.15799 A42 2.13401 -0.00000 0.00000 -0.00002 -0.00001 2.13400 A43 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 A44 2.09246 0.00001 -0.00000 0.00002 0.00001 2.09247 A45 2.00074 0.00000 -0.00005 0.00002 -0.00003 2.00072 A46 2.07733 -0.00000 -0.00001 -0.00001 -0.00002 2.07731 A47 2.20511 -0.00000 0.00006 -0.00001 0.00005 2.20516 A48 2.04861 -0.00000 -0.00001 -0.00000 -0.00001 2.04860 A49 2.11049 -0.00000 -0.00003 -0.00001 -0.00004 2.11045 A50 2.12409 0.00000 0.00004 0.00001 0.00005 2.12414 A51 2.06651 -0.00000 0.00002 -0.00002 -0.00000 2.06651 A52 2.12151 -0.00000 -0.00000 -0.00001 -0.00001 2.12150 A53 2.09516 0.00000 -0.00002 0.00003 0.00001 2.09518 A54 1.92678 -0.00000 -0.00000 -0.00000 -0.00001 1.92677 A55 2.14375 0.00002 -0.00005 0.00008 0.00003 2.14378 A56 2.21263 -0.00001 0.00006 -0.00008 -0.00002 2.21261 A57 1.92218 -0.00002 0.00006 -0.00006 0.00001 1.92219 A58 2.10683 0.00001 -0.00008 0.00004 -0.00003 2.10680 A59 2.25417 0.00000 0.00001 0.00001 0.00003 2.25419 A60 2.06902 -0.00001 0.00004 -0.00004 -0.00000 2.06902 A61 2.08474 -0.00000 -0.00001 -0.00000 -0.00002 2.08472 A62 2.12942 0.00001 -0.00002 0.00004 0.00002 2.12944 A63 2.12484 0.00000 0.00004 0.00001 0.00005 2.12489 A64 2.08545 -0.00000 -0.00001 -0.00000 -0.00001 2.08544 A65 2.07290 -0.00000 -0.00003 -0.00001 -0.00004 2.07286 A66 2.00190 -0.00002 -0.00000 -0.00003 -0.00003 2.00187 A67 2.12298 0.00001 0.00003 0.00001 0.00004 2.12302 A68 2.15830 0.00001 -0.00003 0.00002 -0.00001 2.15829 A69 2.10939 0.00000 0.00001 0.00001 0.00001 2.10941 A70 2.10148 -0.00000 0.00005 -0.00000 0.00005 2.10153 A71 2.07230 -0.00000 -0.00006 -0.00000 -0.00006 2.07223 A72 2.11021 -0.00001 0.00004 -0.00001 0.00002 2.11024 A73 2.07364 0.00000 -0.00002 0.00002 0.00001 2.07364 A74 2.09933 0.00000 -0.00002 -0.00001 -0.00003 2.09931 A75 2.09084 0.00001 0.00001 0.00002 0.00003 2.09087 A76 2.09889 -0.00000 -0.00002 -0.00000 -0.00002 2.09887 A77 2.09345 -0.00001 0.00001 -0.00001 -0.00000 2.09345 A78 2.08999 0.00001 -0.00001 0.00003 0.00002 2.09001 A79 2.10020 -0.00001 0.00001 -0.00003 -0.00002 2.10018 A80 2.09300 -0.00000 -0.00000 0.00000 -0.00000 2.09300 A81 2.09303 -0.00001 -0.00001 -0.00003 -0.00004 2.09299 A82 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450 A83 2.09568 -0.00000 0.00001 0.00000 0.00001 2.09569 A84 3.14167 -0.00001 -0.00005 -0.00007 -0.00012 3.14154 A85 3.14133 0.00000 -0.00025 0.00020 -0.00004 3.14129 D1 0.00674 -0.00000 -0.00001 -0.00003 -0.00004 0.00670 D2 3.12305 -0.00000 0.00003 -0.00004 -0.00001 3.12303 D3 -0.00444 0.00000 0.00002 0.00008 0.00011 -0.00433 D4 3.13388 0.00000 0.00024 0.00004 0.00028 3.13416 D5 -2.81088 -0.00001 0.00090 -0.00024 0.00066 -2.81022 D6 -0.73098 0.00000 0.00089 -0.00016 0.00073 -0.73025 D7 1.39048 -0.00001 0.00093 -0.00029 0.00064 1.39112 D8 3.10645 -0.00000 0.00023 -0.00031 -0.00009 3.10637 D9 -0.00013 0.00000 -0.00001 0.00005 0.00004 -0.00009 D10 -0.98392 -0.00000 -0.00042 0.00008 -0.00034 -0.98427 D11 1.10251 0.00000 -0.00038 0.00006 -0.00031 1.10219 D12 -3.12140 -0.00000 -0.00040 0.00007 -0.00033 -3.12173 D13 2.11440 -0.00001 -0.00013 -0.00037 -0.00050 2.11390 D14 -2.08235 -0.00001 -0.00009 -0.00038 -0.00047 -2.08283 D15 -0.02307 -0.00001 -0.00011 -0.00038 -0.00049 -0.02356 D16 -0.00511 0.00001 0.00001 0.00004 0.00005 -0.00506 D17 -3.13961 0.00000 -0.00007 0.00006 -0.00001 -3.13962 D18 -3.10703 0.00001 -0.00025 0.00045 0.00019 -3.10684 D19 0.04165 0.00001 -0.00033 0.00047 0.00014 0.04179 D20 -0.00700 0.00000 -0.00001 -0.00003 -0.00004 -0.00704 D21 -3.12192 -0.00000 -0.00005 -0.00002 -0.00007 -3.12198 D22 0.00352 0.00000 0.00003 0.00009 0.00012 0.00365 D23 -3.13511 0.00000 -0.00012 0.00004 -0.00008 -3.13518 D24 0.00537 -0.00001 0.00001 -0.00012 -0.00012 0.00526 D25 -3.14113 0.00000 0.00001 0.00000 0.00001 -3.14112 D26 0.00778 -0.00001 -0.00001 -0.00011 -0.00011 0.00767 D27 -3.14126 -0.00001 0.00008 -0.00013 -0.00005 -3.14131 D28 -0.00833 0.00001 0.00000 0.00015 0.00015 -0.00818 D29 3.13828 0.00000 -0.00000 0.00002 0.00002 3.13830 D30 -0.92531 -0.00001 0.00025 -0.00000 0.00025 -0.92506 D31 1.24295 0.00001 0.00025 0.00007 0.00031 1.24326 D32 -2.99172 -0.00000 0.00026 0.00003 0.00030 -2.99142 D33 -2.99590 -0.00001 0.00016 0.00001 0.00017 -2.99573 D34 -0.82764 0.00000 0.00015 0.00008 0.00023 -0.82741 D35 1.22088 -0.00000 0.00017 0.00005 0.00021 1.22109 D36 1.17121 -0.00000 0.00023 0.00001 0.00024 1.17145 D37 -2.94371 0.00001 0.00022 0.00008 0.00031 -2.94341 D38 -0.89520 0.00000 0.00024 0.00005 0.00029 -0.89491 D39 1.16622 0.00000 -0.00039 0.00020 -0.00019 1.16603 D40 -0.91833 -0.00000 -0.00038 0.00021 -0.00017 -0.91850 D41 -3.01928 0.00000 -0.00036 0.00019 -0.00017 -3.01945 D42 -3.06565 0.00000 -0.00033 0.00022 -0.00011 -3.06576 D43 1.13299 -0.00000 -0.00032 0.00023 -0.00009 1.13290 D44 -0.96797 -0.00000 -0.00030 0.00021 -0.00009 -0.96806 D45 -0.95934 0.00000 -0.00042 0.00029 -0.00013 -0.95947 D46 -3.04389 0.00000 -0.00040 0.00029 -0.00011 -3.04400 D47 1.13834 0.00000 -0.00038 0.00028 -0.00011 1.13824 D48 -3.09589 0.00000 -0.00037 0.00029 -0.00008 -3.09597 D49 0.05007 0.00000 -0.00038 0.00021 -0.00017 0.04990 D50 1.12659 0.00001 -0.00039 0.00027 -0.00011 1.12648 D51 -2.01063 0.00001 -0.00040 0.00019 -0.00021 -2.01083 D52 -0.98619 -0.00000 -0.00028 0.00018 -0.00010 -0.98629 D53 2.15978 -0.00000 -0.00029 0.00009 -0.00020 2.15958 D54 1.12601 -0.00000 -0.00025 0.00014 -0.00010 1.12590 D55 -0.97675 0.00000 -0.00027 0.00018 -0.00008 -0.97684 D56 -3.06540 0.00000 -0.00028 0.00018 -0.00010 -3.06549 D57 -1.06989 -0.00000 -0.00027 0.00010 -0.00017 -1.07006 D58 3.11054 0.00000 -0.00029 0.00014 -0.00016 3.11039 D59 1.02190 -0.00000 -0.00030 0.00013 -0.00017 1.02173 D60 -3.11810 0.00000 -0.00027 0.00018 -0.00009 -3.11820 D61 1.06233 0.00000 -0.00029 0.00021 -0.00007 1.06225 D62 -1.02632 0.00000 -0.00030 0.00021 -0.00009 -1.02640 D63 1.92086 0.00001 0.00028 0.00015 0.00043 1.92129 D64 -1.24921 0.00001 0.00032 0.00014 0.00046 -1.24875 D65 -2.18221 -0.00000 0.00030 0.00015 0.00045 -2.18176 D66 0.93090 -0.00000 0.00034 0.00015 0.00049 0.93138 D67 -0.11712 -0.00000 0.00029 0.00009 0.00038 -0.11674 D68 2.99599 -0.00000 0.00032 0.00009 0.00041 2.99641 D69 -0.00137 -0.00000 0.00005 -0.00011 -0.00006 -0.00144 D70 3.14115 -0.00000 0.00003 -0.00009 -0.00006 3.14109 D71 3.13602 0.00000 0.00006 -0.00003 0.00003 3.13605 D72 -0.00464 -0.00000 0.00004 -0.00001 0.00003 -0.00461 D73 3.14132 0.00000 -0.00002 0.00009 0.00006 3.14139 D74 0.00804 0.00000 -0.00005 0.00012 0.00007 0.00811 D75 0.00382 -0.00000 -0.00003 0.00001 -0.00002 0.00380 D76 -3.12946 0.00000 -0.00006 0.00004 -0.00002 -3.12948 D77 -3.13858 -0.00000 -0.00003 0.00001 -0.00002 -3.13860 D78 0.00304 -0.00000 -0.00001 -0.00000 -0.00001 0.00302 D79 0.00210 0.00000 -0.00001 -0.00000 -0.00002 0.00208 D80 -3.13947 -0.00000 0.00001 -0.00002 -0.00001 -3.13948 D81 -0.00059 0.00000 0.00000 0.00001 0.00001 -0.00058 D82 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D83 3.13253 0.00000 0.00003 -0.00002 0.00000 3.13253 D84 -0.00768 -0.00000 0.00002 -0.00003 -0.00001 -0.00769 D85 0.00160 -0.00000 -0.00003 -0.00012 -0.00015 0.00145 D86 -3.13636 -0.00000 -0.00027 -0.00007 -0.00034 -3.13670 D87 3.13998 -0.00000 0.00012 -0.00006 0.00007 3.14004 D88 0.00202 -0.00000 -0.00012 -0.00001 -0.00013 0.00189 D89 -3.05723 -0.00001 -0.00237 -0.00016 -0.00253 -3.05975 D90 0.08467 -0.00001 -0.00235 -0.00016 -0.00251 0.08216 D91 0.08771 -0.00001 -0.00253 -0.00022 -0.00275 0.08496 D92 -3.05358 -0.00001 -0.00252 -0.00022 -0.00274 -3.05632 D93 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D94 0.00148 0.00000 -0.00002 0.00002 0.00000 0.00148 D95 0.00004 0.00000 -0.00002 0.00002 -0.00000 0.00004 D96 -3.14015 0.00000 -0.00004 0.00004 -0.00000 -3.14015 D97 3.14082 -0.00000 0.00000 -0.00001 -0.00000 3.14082 D98 -0.00219 -0.00000 0.00002 -0.00002 -0.00000 -0.00220 D99 -0.00214 -0.00000 0.00001 0.00000 0.00001 -0.00213 D100 3.13804 -0.00000 0.00003 -0.00002 0.00001 3.13805 D101 -3.13740 -0.00000 -0.00014 0.00000 -0.00013 -3.13754 D102 0.01048 -0.00000 -0.00031 0.00000 -0.00031 0.01016 D103 0.00389 -0.00000 -0.00015 0.00000 -0.00015 0.00374 D104 -3.13142 -0.00000 -0.00033 0.00000 -0.00032 -3.13174 D105 3.13824 0.00000 0.00011 -0.00000 0.00011 3.13835 D106 -0.00154 -0.00000 0.00009 -0.00000 0.00008 -0.00146 D107 -0.00305 0.00000 0.00012 -0.00000 0.00012 -0.00294 D108 3.14035 0.00000 0.00010 -0.00000 0.00010 3.14044 D109 -0.00207 0.00000 0.00007 0.00001 0.00008 -0.00200 D110 -3.14061 -0.00000 -0.00001 -0.00001 -0.00002 -3.14063 D111 3.13334 0.00000 0.00024 0.00001 0.00025 3.13359 D112 -0.00519 0.00000 0.00016 -0.00001 0.00016 -0.00504 D113 0.00042 -0.00000 -0.00001 -0.00001 -0.00002 0.00040 D114 -3.14001 -0.00000 -0.00005 -0.00000 -0.00005 -3.14006 D115 3.14018 -0.00000 0.00001 -0.00001 0.00000 3.14018 D116 -0.00025 -0.00000 -0.00002 -0.00000 -0.00002 -0.00028 D117 -0.00064 -0.00000 0.00004 -0.00001 0.00003 -0.00061 D118 -3.14103 -0.00000 0.00000 -0.00002 -0.00002 -3.14105 D119 3.13791 0.00000 0.00012 0.00000 0.00012 3.13803 D120 -0.00248 0.00000 0.00008 -0.00000 0.00008 -0.00241 D121 0.00146 0.00000 -0.00007 0.00001 -0.00005 0.00140 D122 -3.14133 0.00000 -0.00003 0.00002 -0.00001 -3.14135 D123 -3.14129 0.00000 -0.00003 0.00001 -0.00003 -3.14132 D124 -0.00090 0.00000 0.00000 0.00001 0.00002 -0.00088 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.008887 0.000006 NO RMS Displacement 0.001398 0.000004 NO Predicted change in Energy=-6.802009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751618 -1.692424 2.571455 2 9 0 -3.566332 -1.126331 1.732805 3 9 0 -6.997054 -1.101257 -1.443539 4 8 0 -0.862756 0.286334 -1.251189 5 7 0 -2.133712 2.035217 0.728892 6 7 0 1.550070 -1.021188 0.233495 7 7 0 -1.829720 2.735721 -0.383822 8 7 0 -3.509758 3.736189 0.734632 9 7 0 8.651245 0.928679 -1.678301 10 6 0 -1.554284 -0.209744 -0.133941 11 6 0 -0.884879 -1.560930 0.265593 12 6 0 -1.433925 0.803021 1.027626 13 6 0 -3.029086 -0.454529 -0.475009 14 6 0 -0.803242 -2.513770 -0.928152 15 6 0 0.479178 -1.379681 0.874306 16 6 0 -3.962755 -0.896803 0.462575 17 6 0 -3.505426 -0.243770 -1.770533 18 6 0 2.651019 -0.965332 1.057855 19 6 0 -5.297204 -1.121478 0.169227 20 6 0 -4.836176 -0.455628 -2.116221 21 6 0 -3.136752 2.642096 1.379539 22 6 0 2.403311 -1.297700 2.366698 23 6 0 -5.710995 -0.891470 -1.133925 24 6 0 3.946802 -0.566870 0.490717 25 6 0 -2.684830 3.743805 -0.337305 26 6 0 5.123399 -0.583723 1.254503 27 6 0 4.017464 -0.157282 -0.848635 28 6 0 6.333743 -0.199924 0.702782 29 6 0 5.222816 0.228131 -1.412220 30 6 0 6.390163 0.209615 -0.637302 31 6 0 7.636613 0.605861 -1.211232 32 1 0 -1.526680 -2.007044 1.031494 33 1 0 -0.376747 1.033874 1.182122 34 1 0 -1.851831 0.402713 1.951248 35 1 0 -0.148617 -2.101814 -1.697622 36 1 0 -1.794464 -2.677356 -1.358680 37 1 0 -0.403005 -3.479532 -0.609052 38 1 0 -1.063625 1.240017 -1.313027 39 1 0 -2.798417 0.089105 -2.522016 40 1 0 -5.985195 -1.463515 0.933111 41 1 0 -5.193415 -0.288967 -3.126137 42 1 0 -3.550583 2.262560 2.303499 43 1 0 3.086034 -1.328546 3.203873 44 1 0 -2.704355 4.506981 -1.103309 45 1 0 5.100946 -0.904587 2.290607 46 1 0 3.108817 -0.145014 -1.439869 47 1 0 7.237681 -0.217582 1.302082 48 1 0 5.266499 0.544689 -2.448925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434916 0.000000 3 F 8.747090 4.675430 0.000000 4 O 4.597204 4.267219 6.292219 0.000000 5 N 5.061173 3.613257 6.181344 2.931661 0.000000 6 N 2.560106 5.332593 8.710464 3.120196 4.812201 7 N 5.916539 4.734066 6.522786 2.772515 1.349537 8 N 7.141644 4.964238 6.348743 4.780335 2.187886 9 N 9.345304 12.850210 15.781160 9.545221 11.105598 10 C 3.851583 2.893650 5.668649 1.404473 2.473877 11 C 2.830621 3.087358 6.363263 2.390292 3.834905 12 C 3.658859 2.960884 6.378192 2.405452 1.448188 13 C 5.010694 2.369471 4.135345 2.417502 2.906872 14 C 3.916561 4.079257 6.373706 2.819304 5.020878 15 C 1.747096 4.143350 7.832239 3.015646 4.302309 16 C 5.225486 1.350303 3.589156 3.734540 3.465986 17 C 6.250910 3.613309 3.610219 2.744892 3.650001 18 C 2.535226 6.255951 9.967987 4.386909 5.657311 19 C 6.533370 2.332535 2.343270 4.864549 4.503956 20 C 7.397797 4.108205 2.353451 4.133624 4.647826 21 C 5.943748 3.809250 6.073253 4.200167 1.340796 22 C 1.710503 6.005649 10.145115 5.124984 5.863046 23 C 7.492446 3.587880 1.339335 4.990631 4.983226 24 C 3.975618 7.635637 11.126315 5.185946 6.618174 25 C 7.058515 5.364758 6.579791 4.013632 2.088009 26 C 4.698515 8.719783 12.427898 6.547483 7.733095 27 C 4.971864 8.069501 11.070890 4.916848 6.718081 28 C 6.072859 9.996533 13.532526 7.472888 8.757530 29 C 6.288863 9.432649 12.292008 6.087980 7.872002 30 C 6.760699 10.321528 13.475384 7.279256 8.823590 31 C 8.184985 11.712122 14.734736 8.505467 10.063120 32 H 2.767871 2.329736 6.072169 3.303183 4.098771 33 H 3.261311 3.891425 7.435142 2.591529 2.072445 34 H 3.398853 2.307641 6.345063 3.353717 2.058805 35 H 4.382128 4.939652 6.925804 2.532301 5.190722 36 H 4.785247 3.886190 5.436749 3.108551 5.165403 37 H 3.826557 4.585683 7.059324 3.847786 5.932782 38 H 5.194566 4.597851 6.379982 0.976567 2.438619 39 H 6.459105 4.491155 4.495401 2.323937 3.846763 40 H 6.936946 2.569845 2.608363 5.837167 5.207375 41 H 8.353183 5.192099 2.596933 4.754052 5.442873 42 H 5.850011 3.436644 6.101944 4.875006 2.130398 43 H 2.445783 6.816076 11.104898 6.168334 6.684771 44 H 7.992513 6.365592 7.070739 4.607301 3.129252 45 H 4.429020 8.688039 12.662707 7.037638 7.963773 46 H 4.903221 7.455632 10.151012 3.999381 6.077914 47 H 6.771667 10.850716 14.524015 8.508243 9.655395 48 H 7.112879 9.914539 12.414293 6.250527 8.190441 6 7 8 9 10 6 N 0.000000 7 N 5.091014 0.000000 8 N 6.963163 2.252644 0.000000 9 N 7.608130 10.714089 12.711977 0.000000 10 C 3.229623 2.968850 4.488729 10.384309 0.000000 11 C 2.494258 4.446985 5.930385 10.045622 1.559947 12 C 3.586448 2.425731 3.605330 10.442628 1.545775 13 C 4.668163 3.409471 4.388211 11.823337 1.533391 14 C 3.019155 5.376532 7.010853 10.089624 2.550170 15 C 1.298448 4.883690 6.488702 8.867188 2.553485 16 C 5.518984 4.296679 4.663028 12.923959 2.574609 17 C 5.493499 3.688946 4.702760 12.213426 2.546869 18 C 1.376510 5.987758 7.756543 6.861235 4.435749 19 C 6.848310 5.216061 5.206877 14.218851 3.864274 20 C 6.828261 4.714307 5.240045 13.565346 3.841966 21 C 6.058000 2.196939 1.323661 12.298091 3.595528 22 C 2.314095 6.461609 7.935242 7.768878 4.806184 23 C 7.389840 5.365022 5.454556 14.487347 4.329315 24 C 2.452935 6.711194 8.612555 5.391947 5.547944 25 C 6.400418 1.322729 1.352632 11.757117 4.117042 26 C 3.741993 7.877098 9.667642 4.830569 6.830746 27 C 2.829377 6.540266 8.621191 4.831106 5.617644 28 C 4.876294 8.743046 10.601345 3.509147 7.932287 29 C 4.214052 7.555387 9.652631 3.509373 6.910486 30 C 5.069483 8.603019 10.598460 2.590989 7.971416 31 C 6.463786 9.738191 11.739972 1.162688 9.289691 32 H 3.327928 4.958707 6.083211 10.933967 2.142263 33 H 2.972507 2.731226 4.161552 9.470889 2.159907 34 H 4.068304 3.300904 3.916751 11.124966 2.193548 35 H 2.789714 5.287146 7.162081 9.307086 2.828591 36 H 4.057563 5.500272 6.961160 11.055247 2.765281 37 H 3.250822 6.380879 7.970197 10.126947 3.498956 38 H 3.786314 1.920274 4.050599 9.726719 1.932044 39 H 5.266395 3.537629 4.940950 11.511364 2.709257 40 H 7.580590 6.052758 5.762301 15.058800 4.726893 41 H 7.569535 5.289941 5.825987 13.973314 4.711983 42 H 6.409725 3.225980 2.152811 12.904207 4.004823 43 H 3.358094 7.318090 8.674858 7.739655 5.824540 44 H 7.102664 2.102383 2.149610 11.919921 4.950741 45 H 4.105366 8.272759 9.904650 5.631848 7.117116 46 H 2.448983 5.814036 7.974818 5.650503 4.842948 47 H 5.842652 9.684112 11.465677 3.492100 8.908472 48 H 4.843469 7.708541 9.866276 3.492537 7.242334 11 12 13 14 15 11 C 0.000000 12 C 2.543700 0.000000 13 C 2.523933 2.526635 0.000000 14 C 1.529573 3.901786 3.065973 0.000000 15 C 1.504670 2.906486 3.870978 2.485883 0.000000 16 C 3.154867 3.098978 1.395137 3.811984 4.487032 17 C 3.570432 3.635462 1.396317 3.628264 4.915540 18 C 3.672191 4.451377 5.905437 4.274787 2.218619 19 C 4.435202 4.400621 2.450351 4.830984 5.824980 20 C 4.744205 4.800342 2.441137 4.681026 6.168477 21 C 4.896656 2.530940 3.611099 6.111764 5.431841 22 C 3.911026 4.574988 6.188471 4.755717 2.436440 23 C 5.069342 5.083005 2.796020 5.173030 6.526070 24 C 4.938013 5.578270 7.043313 5.326023 3.582209 25 C 5.634139 3.475055 4.214675 6.560999 6.142398 26 C 6.167031 6.706193 8.334921 6.604100 4.727249 27 C 5.219645 5.844672 7.062706 5.366429 4.120954 28 C 7.358803 7.838883 9.440052 7.677916 5.974712 29 C 6.581772 7.113055 8.332963 6.638201 5.505939 30 C 7.541636 8.021251 9.444028 7.697174 6.304805 31 C 8.915818 9.344839 10.743537 9.002410 7.714968 32 H 1.094318 2.811598 2.633834 2.149499 2.107548 33 H 2.798433 1.093063 3.463571 4.149810 2.579265 34 H 2.762666 1.089940 2.829756 4.230408 3.125754 35 H 2.165375 4.185339 3.536301 1.091020 2.744161 36 H 2.170717 4.235265 2.691863 1.092994 3.440877 37 H 2.162924 4.699125 4.008106 1.093029 2.718083 38 H 3.220139 2.409719 2.727049 3.782438 3.745329 39 H 3.762313 3.869299 2.130489 3.646379 4.943173 40 H 5.144736 5.085291 3.426287 5.605352 6.465184 41 H 5.628961 5.707885 3.426399 5.390223 7.026487 42 H 5.087053 2.870251 3.921051 6.387861 5.616714 43 H 4.945264 5.450656 7.189768 5.796969 3.496454 44 H 6.481044 4.458049 5.011666 7.275703 6.978441 45 H 6.353075 6.871360 8.599338 6.914428 4.857197 46 H 4.567605 5.255835 6.220981 4.601854 3.714137 47 H 8.297883 8.735772 10.422125 8.654644 6.871014 48 H 7.045686 7.553068 8.585541 6.964817 6.137224 16 17 18 19 20 16 C 0.000000 17 C 2.371154 0.000000 18 C 6.640863 6.813387 0.000000 19 C 1.384661 2.782716 7.999268 0.000000 20 C 2.758203 1.391143 8.148168 2.424701 0.000000 21 C 3.747921 4.288018 6.827541 4.505208 4.970340 22 C 6.656815 7.289761 1.372915 8.009860 8.556624 23 C 2.367527 2.385230 8.644804 1.386482 1.385702 24 C 7.916485 7.794442 1.469514 9.266207 9.162379 25 C 4.879358 4.316049 7.252154 5.545453 5.042625 26 C 9.125971 9.150028 2.509374 10.490756 10.515289 27 C 8.120964 7.579660 2.480892 9.419594 8.948895 28 C 10.322849 10.145366 3.778146 11.679592 11.522988 29 C 9.442194 8.748330 3.760288 10.723490 10.106753 30 C 10.469803 9.970578 4.270276 11.790540 11.342858 31 C 11.815454 11.188374 5.698557 13.121470 12.550547 32 H 2.736926 3.856932 4.305697 3.967944 4.823667 33 H 4.135784 4.487669 3.630377 5.466478 5.743186 34 H 2.891520 4.123587 4.790132 4.167655 5.117359 35 H 4.546003 3.837421 4.089280 5.563643 4.985816 36 H 3.344970 3.003224 5.341627 4.126069 3.842129 37 H 4.526665 4.630789 4.292650 5.488108 5.573918 38 H 4.015434 2.893670 4.927802 5.069213 4.213368 39 H 3.351936 1.084156 6.604821 3.866812 2.147991 40 H 2.152402 3.866100 8.651471 1.083440 3.410940 41 H 3.842244 2.165413 8.916188 3.400481 1.084125 42 H 3.679736 4.783457 7.101463 4.365491 5.345579 43 H 7.575390 8.328792 2.219584 8.917994 9.582629 44 H 5.765106 4.863799 7.955934 6.326276 5.495283 45 H 9.246212 9.539348 2.743266 10.614557 10.879710 46 H 7.361494 6.623239 2.668544 8.614166 7.979777 47 H 11.252372 11.173898 4.653627 12.618388 12.550676 48 H 9.784368 8.833377 4.628003 11.010116 10.157528 21 22 23 24 25 21 C 0.000000 22 C 6.869408 0.000000 23 C 5.042849 8.846544 0.000000 24 C 7.827145 2.536884 9.798871 0.000000 25 C 2.089389 7.656212 5.592678 7.952740 0.000000 26 C 8.868575 3.024172 11.098801 1.402866 9.068064 27 C 7.999005 3.774177 9.760294 1.402362 7.771788 28 C 9.910870 4.407043 12.203584 2.424275 9.897952 29 C 9.138026 4.955601 10.994506 2.425161 8.720451 30 C 10.037266 5.214499 12.161293 2.800958 9.743510 31 C 11.266044 6.619107 13.431553 4.229259 10.823245 32 H 4.932340 4.210792 4.841698 5.685556 6.023885 33 H 3.200465 3.816828 6.125783 4.661920 3.870353 34 H 2.644373 4.601112 5.107480 6.057837 4.134520 35 H 6.395510 4.865967 5.720379 4.890535 6.515681 36 H 6.131570 5.779550 4.310351 6.390348 6.562566 37 H 6.993011 4.635827 5.928602 5.349197 7.580051 38 H 3.676084 5.656856 5.115991 5.623407 3.138359 39 H 4.674866 7.271913 3.372156 7.416524 4.259424 40 H 5.016869 8.511739 2.162189 9.982197 6.294644 41 H 5.755182 9.428628 2.144715 9.833739 5.507616 42 H 1.081206 6.937455 5.141125 8.215998 3.149200 43 H 7.603765 1.080705 9.818108 2.946572 8.459997 44 H 3.135171 8.474876 6.179328 8.516031 1.081473 45 H 9.014914 2.727190 11.341326 2.164649 9.440963 46 H 7.397579 4.039353 8.856629 2.146472 7.064340 47 H 10.761627 5.066675 13.193046 3.407375 10.809089 48 H 9.469471 5.897666 11.148864 3.408615 8.827057 26 27 28 29 30 26 C 0.000000 27 C 2.414153 0.000000 28 C 1.384425 2.788165 0.000000 29 C 2.789337 1.385295 2.427061 0.000000 30 C 2.411017 2.410181 1.402402 1.401264 0.000000 31 C 3.716343 3.716464 2.451572 2.451427 1.428301 32 H 6.804346 6.139548 8.072174 7.518207 8.388972 33 H 5.733539 4.985170 6.839789 6.223740 7.055549 34 H 7.079007 6.526988 8.302136 7.835434 8.641084 35 H 6.230072 4.675277 7.169388 5.861944 7.015884 36 H 7.685626 6.355267 8.743858 7.595191 8.708794 37 H 6.511504 5.534916 7.606610 6.785403 7.730312 38 H 6.942442 5.290139 7.801152 6.368131 7.554951 39 H 8.801701 7.022616 9.689128 8.098836 9.380653 40 H 11.148013 10.243733 12.385716 11.575049 12.586304 41 H 11.212205 9.489186 12.146767 10.568953 11.858422 42 H 9.189106 8.547919 10.311451 9.742586 10.567938 43 H 2.916446 4.319982 4.251689 5.319529 5.295076 44 H 9.630591 8.185540 10.349113 9.013547 10.069497 45 H 1.084882 3.404003 2.130147 3.874123 3.387650 46 H 3.392734 1.084135 3.872224 2.146857 3.396632 47 H 2.146279 3.872856 1.084701 3.409660 2.159166 48 H 3.874167 2.147971 3.409797 1.084839 2.157979 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.374084 3.254568 0.000000 34 H 10.003655 2.599731 1.779267 0.000000 35 H 8.256990 3.058777 4.263508 4.742135 0.000000 36 H 9.987315 2.496790 4.715805 4.521697 1.776215 37 H 9.038170 2.474320 4.855907 4.870941 1.774206 38 H 8.723913 4.031700 2.596163 3.460901 3.486113 39 H 10.529721 4.317243 4.525230 4.583063 3.535702 40 H 13.943966 4.492601 6.144400 4.648022 6.433803 41 H 13.002969 5.803674 6.596309 6.117552 5.547707 42 H 11.842776 4.893229 3.583348 2.543396 6.828623 43 H 6.628940 5.143609 4.653961 5.380412 5.923306 44 H 11.052874 6.955346 4.764812 5.186727 7.110638 45 H 4.579730 6.835657 5.915361 7.082748 6.700540 46 H 4.595327 5.573385 4.518160 6.033880 3.808724 47 H 2.674687 8.949269 7.717516 9.133751 8.191823 48 H 2.674522 8.048102 6.728301 8.369726 6.073872 36 37 38 39 40 36 H 0.000000 37 H 1.772452 0.000000 38 H 3.985225 4.817276 0.000000 39 H 3.164582 4.704530 2.407437 0.000000 40 H 4.928281 6.132165 6.047816 4.950161 0.000000 41 H 4.514552 6.281995 4.762386 2.498784 4.299299 42 H 6.395176 7.166716 4.506641 5.345582 4.657138 43 H 6.815822 5.598082 6.649779 8.332004 9.352100 44 H 7.246228 8.326158 3.661835 4.641035 7.110397 45 H 8.000417 6.732892 7.455699 9.303155 11.182922 46 H 5.519194 4.913467 4.398144 6.010096 9.490550 47 H 9.731895 8.524836 8.824686 10.744349 13.286570 48 H 7.837564 7.191854 6.468711 8.078104 11.919383 41 42 43 44 45 41 H 0.000000 42 H 6.220139 0.000000 43 H 10.473730 7.599433 0.000000 44 H 5.769608 4.166518 9.280830 0.000000 45 H 11.648776 9.213031 2.252481 10.085954 0.000000 46 H 8.472973 8.009795 4.792244 7.453006 4.296740 47 H 13.196453 11.114881 4.699705 11.267275 2.452507 48 H 10.514914 10.162556 6.341732 9.002498 4.958928 46 47 48 46 H 0.000000 47 H 4.956923 0.000000 48 H 2.479814 4.305423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757435 0.0624297 0.0596302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5872642124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000016 -0.000093 0.000051 Rot= 1.000000 -0.000055 -0.000006 0.000004 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3030 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3378 2815. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75126996 A.U. after 7 cycles NFock= 7 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 -0.000029061 0.000001208 -0.000055953 2 9 -0.000002827 0.000000761 -0.000013780 3 9 -0.000008046 0.000000105 0.000004173 4 8 0.000042933 -0.000009115 -0.000014951 5 7 0.000007376 0.000010599 0.000048623 6 7 0.000032292 0.000011840 0.000002611 7 7 0.000016179 0.000006580 -0.000011637 8 7 0.000020383 -0.000017520 -0.000017161 9 7 -0.000016249 -0.000006061 0.000004782 10 6 -0.000006581 -0.000033337 0.000037944 11 6 -0.000005570 0.000009285 -0.000016409 12 6 -0.000007975 0.000004979 -0.000013069 13 6 -0.000012333 0.000016030 -0.000072818 14 6 0.000000273 -0.000013163 -0.000018202 15 6 -0.000000418 -0.000013028 0.000065711 16 6 -0.000021828 -0.000018875 0.000053157 17 6 0.000017774 0.000002926 0.000023394 18 6 -0.000046582 -0.000006877 -0.000024831 19 6 0.000017991 0.000003280 0.000013057 20 6 -0.000035527 -0.000009263 0.000011534 21 6 -0.000001959 -0.000023233 -0.000012292 22 6 0.000030741 -0.000002138 0.000021921 23 6 0.000024299 0.000015484 -0.000031725 24 6 0.000019190 -0.000000231 0.000001224 25 6 -0.000035626 0.000018873 0.000030901 26 6 0.000015800 0.000008554 -0.000008835 27 6 -0.000006928 0.000003175 -0.000022644 28 6 -0.000027128 -0.000012310 0.000013439 29 6 0.000003552 -0.000003960 0.000020140 30 6 0.000005505 0.000003808 -0.000019115 31 6 0.000013948 0.000014221 -0.000007122 32 1 0.000009801 -0.000004143 0.000002126 33 1 0.000000883 -0.000004434 -0.000002226 34 1 -0.000001119 0.000000776 0.000004533 35 1 -0.000002302 0.000005281 0.000002058 36 1 -0.000001250 0.000007010 -0.000000929 37 1 -0.000004586 0.000002176 -0.000004026 38 1 -0.000019354 0.000016233 -0.000002069 39 1 0.000005804 0.000002673 0.000004750 40 1 -0.000002073 -0.000003091 -0.000000354 41 1 -0.000000976 0.000004344 0.000000454 42 1 -0.000000854 0.000013103 0.000011478 43 1 0.000004902 -0.000006230 -0.000007468 44 1 0.000002094 0.000000652 0.000004968 45 1 0.000000074 -0.000002502 0.000002135 46 1 0.000002583 0.000002060 0.000001033 47 1 0.000005468 -0.000001060 -0.000000913 48 1 -0.000002692 0.000004557 -0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072818 RMS 0.000018081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046550 RMS 0.000008209 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.93D-08 DEPred=-6.80D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.77D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00264 0.00370 0.00458 0.00731 Eigenvalues --- 0.00804 0.01007 0.01292 0.01507 0.01650 Eigenvalues --- 0.01728 0.01799 0.01988 0.02059 0.02072 Eigenvalues --- 0.02117 0.02137 0.02144 0.02174 0.02180 Eigenvalues --- 0.02181 0.02190 0.02211 0.02215 0.02234 Eigenvalues --- 0.02244 0.02252 0.02269 0.02276 0.02285 Eigenvalues --- 0.02409 0.02515 0.02573 0.02802 0.02902 Eigenvalues --- 0.03879 0.04698 0.04913 0.04949 0.05420 Eigenvalues --- 0.05620 0.05700 0.05870 0.05962 0.06515 Eigenvalues --- 0.06807 0.08071 0.08825 0.09384 0.12853 Eigenvalues --- 0.14700 0.15950 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16031 0.16097 0.16167 0.16797 0.17044 Eigenvalues --- 0.17793 0.18966 0.19815 0.22012 0.22335 Eigenvalues --- 0.22693 0.23186 0.23583 0.23785 0.24071 Eigenvalues --- 0.24339 0.24728 0.24891 0.24998 0.25009 Eigenvalues --- 0.25068 0.25238 0.25600 0.25938 0.26205 Eigenvalues --- 0.26819 0.27908 0.29006 0.29561 0.30874 Eigenvalues --- 0.32071 0.33190 0.33759 0.34435 0.34465 Eigenvalues --- 0.34498 0.34696 0.34789 0.34854 0.35087 Eigenvalues --- 0.35374 0.35405 0.35420 0.35487 0.35493 Eigenvalues --- 0.35554 0.35627 0.35846 0.35943 0.36108 Eigenvalues --- 0.36859 0.41234 0.41688 0.42377 0.42811 Eigenvalues --- 0.42954 0.43478 0.45239 0.45523 0.46451 Eigenvalues --- 0.46744 0.47029 0.47556 0.47645 0.47750 Eigenvalues --- 0.48410 0.48588 0.49326 0.52117 0.53034 Eigenvalues --- 0.53244 0.56040 0.56233 0.57737 0.61757 Eigenvalues --- 0.63245 0.67777 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.40588019D-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. 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: 1.42283 0.58736 -1.01019 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00270236 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30153 -0.00005 0.00009 -0.00018 -0.00009 3.30145 R2 3.23238 0.00002 -0.00007 0.00005 -0.00001 3.23237 R3 2.55170 -0.00001 0.00003 -0.00005 -0.00001 2.55169 R4 2.53098 0.00001 0.00003 0.00003 0.00005 2.53103 R5 2.65407 0.00003 -0.00005 0.00008 0.00003 2.65410 R6 1.84544 0.00002 -0.00001 0.00003 0.00001 1.84546 R7 2.55026 0.00002 -0.00002 0.00005 0.00003 2.55029 R8 2.73668 0.00000 0.00002 0.00001 0.00003 2.73671 R9 2.53374 -0.00001 -0.00002 -0.00002 -0.00004 2.53369 R10 2.45371 0.00002 -0.00005 0.00004 -0.00001 2.45370 R11 2.60123 -0.00003 0.00006 -0.00006 -0.00000 2.60122 R12 2.49959 0.00001 -0.00003 0.00002 -0.00000 2.49959 R13 2.50136 -0.00001 0.00001 0.00001 0.00002 2.50137 R14 2.55610 -0.00003 0.00003 -0.00005 -0.00003 2.55608 R15 2.19716 -0.00002 -0.00001 -0.00001 -0.00002 2.19715 R16 2.94787 -0.00001 -0.00004 -0.00003 -0.00007 2.94780 R17 2.92109 0.00002 -0.00003 0.00001 -0.00002 2.92107 R18 2.89769 0.00002 -0.00003 0.00003 -0.00000 2.89769 R19 2.89047 0.00001 -0.00001 0.00001 0.00001 2.89048 R20 2.84341 0.00001 -0.00003 0.00003 -0.00000 2.84341 R21 2.06796 -0.00000 0.00001 0.00000 0.00001 2.06798 R22 2.06559 -0.00000 0.00001 -0.00000 0.00000 2.06559 R23 2.05969 0.00000 0.00001 0.00001 0.00002 2.05971 R24 2.63643 0.00003 -0.00007 0.00008 0.00001 2.63643 R25 2.63866 -0.00002 0.00003 -0.00007 -0.00003 2.63862 R26 2.06173 -0.00000 0.00001 -0.00001 -0.00000 2.06172 R27 2.06546 -0.00000 0.00002 -0.00000 0.00002 2.06548 R28 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06553 R29 2.61663 -0.00002 0.00006 -0.00003 0.00003 2.61666 R30 2.62888 0.00002 -0.00003 0.00005 0.00002 2.62890 R31 2.04876 0.00000 -0.00001 0.00001 0.00000 2.04876 R32 2.59443 0.00001 -0.00001 0.00003 0.00002 2.59445 R33 2.77698 0.00002 -0.00003 0.00004 0.00001 2.77699 R34 2.62007 0.00002 -0.00007 0.00003 -0.00003 2.62004 R35 2.04740 0.00000 -0.00001 0.00000 -0.00000 2.04740 R36 2.61860 -0.00002 0.00004 -0.00006 -0.00002 2.61858 R37 2.04870 0.00000 -0.00001 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00001 0.00000 0.00001 2.04319 R39 2.04224 -0.00000 -0.00001 -0.00001 -0.00002 2.04222 R40 2.65103 0.00000 0.00001 0.00000 0.00001 2.65104 R41 2.65008 0.00001 -0.00003 -0.00000 -0.00003 2.65005 R42 2.04369 0.00000 -0.00000 0.00001 0.00000 2.04369 R43 2.61618 -0.00002 0.00001 -0.00003 -0.00001 2.61617 R44 2.05013 0.00000 0.00001 0.00001 0.00002 2.05015 R45 2.61783 -0.00000 0.00001 0.00000 0.00002 2.61785 R46 2.04872 -0.00000 0.00001 -0.00001 0.00000 2.04872 R47 2.65016 0.00001 -0.00004 0.00002 -0.00002 2.65014 R48 2.04979 0.00001 -0.00001 0.00001 0.00000 2.04979 R49 2.64800 -0.00000 -0.00001 -0.00001 -0.00003 2.64798 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05005 R51 2.69910 -0.00000 0.00003 -0.00000 0.00003 2.69913 A1 1.56378 0.00001 -0.00003 0.00004 0.00001 1.56379 A2 1.86924 -0.00001 0.00022 -0.00014 0.00008 1.86931 A3 2.09773 0.00000 -0.00009 0.00003 -0.00006 2.09767 A4 1.91100 -0.00001 -0.00000 -0.00001 -0.00001 1.91099 A5 2.27379 0.00000 0.00010 -0.00003 0.00007 2.27386 A6 1.95550 -0.00000 0.00004 -0.00002 0.00002 1.95552 A7 1.79361 -0.00000 0.00002 0.00001 0.00003 1.79364 A8 1.79149 0.00002 -0.00001 0.00005 0.00005 1.79153 A9 1.87381 -0.00001 0.00007 -0.00005 0.00001 1.87382 A10 1.90500 -0.00000 0.00016 -0.00011 0.00005 1.90505 A11 1.93158 0.00000 -0.00004 0.00001 -0.00004 1.93155 A12 1.91945 0.00001 -0.00006 0.00011 0.00005 1.91949 A13 1.90860 0.00000 -0.00004 0.00007 0.00003 1.90863 A14 1.92476 -0.00001 -0.00008 -0.00002 -0.00010 1.92467 A15 1.94185 -0.00001 -0.00002 -0.00003 -0.00005 1.94180 A16 1.96958 0.00000 0.00007 -0.00000 0.00007 1.96965 A17 1.85531 0.00001 0.00002 0.00005 0.00007 1.85538 A18 1.92025 0.00001 0.00001 0.00006 0.00007 1.92031 A19 1.90030 0.00000 -0.00005 -0.00002 -0.00007 1.90023 A20 1.87302 -0.00001 -0.00004 -0.00006 -0.00010 1.87292 A21 1.94425 0.00002 0.00004 0.00000 0.00004 1.94429 A22 1.89316 -0.00000 -0.00008 0.00003 -0.00005 1.89311 A23 1.87761 -0.00001 0.00005 -0.00004 0.00002 1.87763 A24 1.89641 -0.00001 0.00009 -0.00002 0.00007 1.89648 A25 1.94582 -0.00000 -0.00008 0.00002 -0.00006 1.94576 A26 1.90565 0.00000 -0.00003 0.00001 -0.00002 1.90563 A27 2.14693 -0.00002 0.00005 -0.00009 -0.00004 2.14689 A28 2.10642 0.00001 -0.00003 0.00005 0.00002 2.10644 A29 2.02982 0.00001 -0.00002 0.00005 0.00003 2.02985 A30 1.92542 -0.00001 0.00001 -0.00002 -0.00001 1.92541 A31 1.93077 -0.00001 0.00004 -0.00005 -0.00002 1.93075 A32 1.91996 0.00000 0.00003 0.00001 0.00004 1.92000 A33 1.89953 0.00000 -0.00002 0.00001 -0.00002 1.89952 A34 1.89633 0.00000 -0.00004 0.00004 -0.00000 1.89633 A35 1.89107 0.00000 -0.00002 0.00002 0.00000 1.89107 A36 1.98256 0.00001 -0.00002 0.00002 0.00000 1.98256 A37 2.10922 -0.00000 -0.00012 0.00001 -0.00011 2.10911 A38 2.19109 -0.00000 0.00014 -0.00003 0.00011 2.19121 A39 2.08243 0.00001 -0.00000 0.00002 0.00001 2.08244 A40 2.04277 0.00001 -0.00003 0.00004 0.00001 2.04278 A41 2.15799 -0.00001 0.00004 -0.00006 -0.00002 2.15797 A42 2.13400 -0.00000 -0.00001 -0.00001 -0.00001 2.13399 A43 2.05668 -0.00001 -0.00000 -0.00001 -0.00001 2.05667 A44 2.09247 0.00001 0.00001 0.00002 0.00003 2.09250 A45 2.00072 0.00001 -0.00008 0.00004 -0.00004 2.00068 A46 2.07731 0.00000 -0.00003 -0.00000 -0.00003 2.07727 A47 2.20516 -0.00001 0.00011 -0.00004 0.00007 2.20523 A48 2.04860 0.00000 -0.00002 0.00001 -0.00001 2.04859 A49 2.11045 0.00000 -0.00007 0.00002 -0.00005 2.11040 A50 2.12414 -0.00000 0.00008 -0.00002 0.00006 2.12420 A51 2.06651 -0.00000 0.00002 -0.00003 -0.00001 2.06650 A52 2.12150 0.00000 -0.00001 0.00000 -0.00001 2.12149 A53 2.09518 0.00000 -0.00001 0.00003 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-3.11820 0.00000 -0.00037 0.00032 -0.00004 -3.11824 D61 1.06225 0.00000 -0.00037 0.00036 -0.00001 1.06225 D62 -1.02640 0.00000 -0.00039 0.00037 -0.00002 -1.02643 D63 1.92129 0.00000 0.00071 -0.00022 0.00049 1.92178 D64 -1.24875 0.00001 0.00070 -0.00012 0.00058 -1.24817 D65 -2.18176 -0.00000 0.00074 -0.00022 0.00053 -2.18123 D66 0.93138 -0.00000 0.00073 -0.00011 0.00062 0.93200 D67 -0.11674 0.00000 0.00067 -0.00024 0.00043 -0.11631 D68 2.99641 0.00000 0.00065 -0.00014 0.00052 2.99692 D69 -0.00144 -0.00000 -0.00002 -0.00008 -0.00010 -0.00154 D70 3.14109 -0.00000 -0.00002 -0.00010 -0.00012 3.14097 D71 3.13605 0.00000 0.00007 -0.00003 0.00003 3.13608 D72 -0.00461 -0.00000 0.00006 -0.00005 0.00002 -0.00460 D73 3.14139 0.00000 0.00003 0.00007 0.00010 3.14149 D74 0.00811 0.00000 0.00001 0.00011 0.00011 0.00822 D75 0.00380 0.00000 -0.00005 0.00002 -0.00003 0.00377 D76 -3.12948 0.00000 -0.00008 0.00006 -0.00002 -3.12950 D77 -3.13860 -0.00000 -0.00004 0.00002 -0.00002 -3.13862 D78 0.00302 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-3.14015 0.00000 -0.00004 0.00004 0.00001 -3.14014 D97 3.14082 -0.00000 0.00002 -0.00005 -0.00003 3.14079 D98 -0.00220 -0.00000 0.00002 -0.00004 -0.00001 -0.00221 D99 -0.00213 -0.00000 0.00003 -0.00003 0.00001 -0.00212 D100 3.13805 -0.00000 0.00004 -0.00002 0.00002 3.13807 D101 -3.13754 -0.00000 -0.00025 0.00000 -0.00025 -3.13778 D102 0.01016 -0.00000 -0.00058 -0.00001 -0.00059 0.00957 D103 0.00374 -0.00000 -0.00027 -0.00001 -0.00029 0.00346 D104 -3.13174 -0.00000 -0.00060 -0.00003 -0.00063 -3.13237 D105 3.13835 0.00000 0.00020 -0.00001 0.00019 3.13854 D106 -0.00146 -0.00000 0.00016 -0.00001 0.00015 -0.00131 D107 -0.00294 0.00000 0.00022 0.00001 0.00023 -0.00271 D108 3.14044 0.00000 0.00018 0.00000 0.00018 3.14062 D109 -0.00200 0.00000 0.00014 0.00001 0.00015 -0.00185 D110 -3.14063 -0.00000 -0.00003 -0.00001 -0.00004 -3.14066 D111 3.13359 0.00000 0.00047 0.00002 0.00049 3.13408 D112 -0.00504 0.00000 0.00029 0.00001 0.00030 -0.00474 D113 0.00040 -0.00000 -0.00003 -0.00000 -0.00004 0.00036 D114 -3.14006 -0.00000 -0.00008 -0.00001 -0.00009 -3.14015 D115 3.14018 -0.00000 0.00001 0.00000 0.00001 3.14019 D116 -0.00028 0.00000 -0.00004 -0.00000 -0.00005 -0.00032 D117 -0.00061 -0.00000 0.00005 -0.00000 0.00005 -0.00056 D118 -3.14105 -0.00000 -0.00003 -0.00002 -0.00004 -3.14109 D119 3.13803 0.00000 0.00022 0.00001 0.00023 3.13826 D120 -0.00241 -0.00000 0.00014 -0.00000 0.00014 -0.00226 D121 0.00140 0.00000 -0.00010 0.00000 -0.00010 0.00130 D122 -3.14135 0.00000 -0.00003 0.00001 -0.00001 -3.14136 D123 -3.14132 0.00000 -0.00005 0.00000 -0.00005 -3.14137 D124 -0.00088 0.00000 0.00002 0.00002 0.00004 -0.00084 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.017419 0.000006 NO RMS Displacement 0.002702 0.000004 NO Predicted change in Energy=-9.091944D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751429 -1.694902 2.570186 2 9 0 -3.565653 -1.127204 1.732740 3 9 0 -6.997789 -1.099814 -1.442081 4 8 0 -0.863112 0.286301 -1.251762 5 7 0 -2.133016 2.034909 0.729176 6 7 0 1.549990 -1.021250 0.233003 7 7 0 -1.828692 2.735833 -0.383204 8 7 0 -3.508805 3.736059 0.735259 9 7 0 8.651256 0.929640 -1.677385 10 6 0 -1.554289 -0.209998 -0.134378 11 6 0 -0.884952 -1.561359 0.264523 12 6 0 -1.433491 0.802428 1.027423 13 6 0 -3.029252 -0.454432 -0.474991 14 6 0 -0.803482 -2.513642 -0.929682 15 6 0 0.479102 -1.380544 0.873365 16 6 0 -3.962587 -0.896978 0.462803 17 6 0 -3.506105 -0.242905 -1.770182 18 6 0 2.650854 -0.965939 1.057511 19 6 0 -5.297226 -1.121225 0.169921 20 6 0 -4.837059 -0.454323 -2.115389 21 6 0 -3.136058 2.641690 1.379865 22 6 0 2.403081 -1.299755 2.365983 23 6 0 -5.711519 -0.890470 -1.132920 24 6 0 3.946635 -0.566897 0.490763 25 6 0 -2.683646 3.744039 -0.336479 26 6 0 5.122267 -0.578669 1.256140 27 6 0 4.018309 -0.161862 -0.849905 28 6 0 6.332617 -0.194672 0.704588 29 6 0 5.223688 0.223762 -1.413309 30 6 0 6.390082 0.210125 -0.636881 31 6 0 7.636552 0.606610 -1.210639 32 1 0 -1.526722 -2.007861 1.030235 33 1 0 -0.376247 1.033021 1.181864 34 1 0 -1.851356 0.401919 1.950991 35 1 0 -0.148941 -2.101333 -1.699030 36 1 0 -1.794770 -2.676963 -1.360181 37 1 0 -0.403250 -3.479590 -0.611123 38 1 0 -1.063359 1.240163 -1.312971 39 1 0 -2.799343 0.090213 -2.521790 40 1 0 -5.984915 -1.463504 0.933967 41 1 0 -5.194706 -0.287060 -3.125056 42 1 0 -3.550159 2.261915 2.303612 43 1 0 3.085776 -1.331812 3.203123 44 1 0 -2.702930 4.507535 -1.102176 45 1 0 5.099100 -0.895370 2.293518 46 1 0 3.110421 -0.153334 -1.442371 47 1 0 7.235766 -0.208367 1.305183 48 1 0 5.268103 0.536687 -2.451086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434049 0.000000 3 F 8.746588 4.675447 0.000000 4 O 4.597738 4.267197 6.292202 0.000000 5 N 5.061703 3.613661 6.181170 2.931621 0.000000 6 N 2.560065 5.332001 8.710718 3.120461 4.811531 7 N 5.917006 4.734692 6.523264 2.772534 1.349555 8 N 7.142261 4.964829 6.348188 4.780039 2.187863 9 N 9.345446 12.849607 15.781846 9.545587 11.104669 10 C 3.851746 2.893611 5.668647 1.404487 2.473916 11 C 2.830487 3.087120 6.363357 2.390282 3.834934 12 C 3.659323 2.960923 6.377962 2.405494 1.448205 13 C 5.010531 2.369477 4.135344 2.417483 2.906902 14 C 3.916268 4.079250 6.374238 2.819038 5.020835 15 C 1.747051 4.142795 7.832242 3.015970 4.302241 16 C 5.224911 1.350296 3.589175 3.734518 3.466158 17 C 6.250894 3.613307 3.610236 2.744855 3.649740 18 C 2.535230 6.255150 9.968059 4.387346 5.656705 19 C 6.532733 2.332549 2.343273 4.864533 4.504018 20 C 7.397624 4.108203 2.353456 4.133598 4.647545 21 C 5.944363 3.809677 6.072495 4.199953 1.340773 22 C 1.710496 6.004711 10.144836 5.125590 5.863045 23 C 7.491983 3.587868 1.339364 4.990588 4.983064 24 C 3.975643 7.634849 11.126559 5.186329 6.617280 25 C 7.059074 5.365503 6.580053 4.013482 2.088047 26 C 4.698608 8.718255 12.427701 6.546946 7.729658 27 C 4.971895 8.069598 11.071805 4.918396 6.719978 28 C 6.072957 9.995121 13.532450 7.472426 8.754346 29 C 6.288927 9.432668 12.292973 6.089264 7.873474 30 C 6.760830 10.320862 13.475881 7.279609 8.822650 31 C 8.185141 11.711489 14.735311 8.505797 10.062176 32 H 2.767555 2.329444 6.072024 3.303191 4.099051 33 H 3.262002 3.891316 7.434977 2.591749 2.072424 34 H 3.399198 2.307524 6.344598 3.353747 2.058839 35 H 4.382015 4.939624 6.926456 2.531973 5.190495 36 H 4.784909 3.886378 5.437419 3.108163 5.165420 37 H 3.826110 4.585652 7.059871 3.847575 5.932807 38 H 5.194899 4.598071 6.380409 0.976574 2.438474 39 H 6.459322 4.491142 4.495429 2.323879 3.846377 40 H 6.936071 2.569818 2.608408 5.837130 5.207490 41 H 8.353102 5.192093 2.596937 4.754017 5.442480 42 H 5.850736 3.436897 6.100622 4.874828 2.130416 43 H 2.445735 6.815085 11.104505 6.169117 6.685134 44 H 7.993064 6.366422 7.071331 4.607181 3.129302 45 H 4.429226 8.685975 12.662197 7.036571 7.958468 46 H 4.903254 7.456521 10.152425 4.002321 6.082570 47 H 6.771754 10.848857 14.523644 8.507319 9.650811 48 H 7.112911 9.915047 12.415649 6.252429 8.193613 6 7 8 9 10 6 N 0.000000 7 N 5.090273 0.000000 8 N 6.962446 2.252596 0.000000 9 N 7.608123 10.712915 12.710779 0.000000 10 C 3.229496 2.969029 4.488626 10.384256 0.000000 11 C 2.494324 4.447029 5.930332 10.045663 1.559908 12 C 3.585813 2.425719 3.605341 10.441948 1.545762 13 C 4.668190 3.409921 4.388040 11.823522 1.533389 14 C 3.019586 5.376494 7.010675 10.089961 2.550097 15 C 1.298444 4.883590 6.488614 8.867207 2.553508 16 C 5.518764 4.297273 4.663174 12.923853 2.574581 17 C 5.493875 3.689214 4.702063 12.214127 2.546865 18 C 1.376508 5.987079 7.755903 6.861319 4.435682 19 C 6.848236 5.216663 5.206848 14.218957 3.864261 20 C 6.828670 4.714640 5.239252 13.566202 3.841963 21 C 6.057348 2.196926 1.323669 12.297100 3.595421 22 C 2.314073 6.461572 7.935306 7.769087 4.806262 23 C 7.390018 5.365491 5.454064 14.487876 4.329283 24 C 2.452913 6.710160 8.611550 5.392026 5.547823 25 C 6.399685 1.322728 1.352618 11.755802 4.117123 26 C 3.742172 7.873323 9.663519 4.830562 6.829777 27 C 2.829105 6.542314 8.623455 4.831179 5.618553 28 C 4.876386 8.739458 10.597413 3.509125 7.931417 29 C 4.213841 7.556963 9.654481 3.509448 6.911206 30 C 5.069464 8.601849 10.597308 2.590996 7.971326 31 C 6.463766 9.736996 11.738780 1.162679 9.289604 32 H 3.327933 4.958996 6.083444 10.933954 2.142288 33 H 2.971659 2.731045 4.161585 9.470048 2.159947 34 H 4.067683 3.300930 3.916839 11.124228 2.193503 35 H 2.790286 5.286884 7.161676 9.307563 2.828478 36 H 4.057960 5.500364 6.961009 11.055662 2.765202 37 H 3.251328 6.380856 7.970120 10.127305 3.498916 38 H 3.785976 1.920217 4.050303 9.726406 1.932112 39 H 5.266967 3.537657 4.940030 11.512336 2.709248 40 H 7.580351 6.053392 5.762470 15.058678 4.726848 41 H 7.570107 5.290149 5.824928 13.974504 4.711977 42 H 6.409220 3.225993 2.152799 12.903403 4.004703 43 H 3.358080 7.318434 8.675377 7.740032 5.824739 44 H 7.101935 2.102412 2.149599 11.918461 4.950871 45 H 4.105819 8.267091 9.898198 5.631744 7.115616 46 H 2.448490 5.819275 7.980201 5.650568 4.844953 47 H 5.842807 9.679017 11.459891 3.492045 8.907154 48 H 4.843125 7.712125 9.870303 3.492671 7.243597 11 12 13 14 15 11 C 0.000000 12 C 2.543698 0.000000 13 C 2.523925 2.526539 0.000000 14 C 1.529576 3.901729 3.066128 0.000000 15 C 1.504668 2.906392 3.870956 2.485942 0.000000 16 C 3.154767 3.098888 1.395141 3.812159 4.486758 17 C 3.570544 3.635250 1.396299 3.628616 4.915734 18 C 3.672231 4.450831 5.905405 4.275132 2.218629 19 C 4.435181 4.400477 2.450353 4.831323 5.824779 20 C 4.744329 4.800101 2.441120 4.681499 6.168639 21 C 4.896641 2.530976 3.610799 6.111658 5.431786 22 C 3.910976 4.574953 6.188372 4.755731 2.436418 23 C 5.069388 5.082767 2.795989 5.173473 6.526036 24 C 4.938053 5.577527 7.043318 5.326452 3.582204 25 C 5.634160 3.475083 4.214949 6.560905 6.142317 26 C 6.167305 6.703558 8.334237 6.605788 4.727419 27 C 5.219436 5.846053 7.063589 5.365343 4.120780 28 C 7.358993 7.836508 9.439464 7.679346 5.974814 29 C 6.581585 7.114074 8.333751 6.637322 5.505794 30 C 7.541671 8.020537 9.444136 7.697532 6.304819 31 C 8.915841 9.344139 10.743667 9.002727 7.714982 32 H 1.094325 2.811836 2.633714 2.149457 2.107479 33 H 2.798411 1.093064 3.463541 4.149695 2.579165 34 H 2.762711 1.089952 2.829517 4.230462 3.125618 35 H 2.165369 4.185145 3.536489 1.091018 2.744301 36 H 2.170715 4.235249 2.692054 1.093003 3.440919 37 H 2.162961 4.699139 4.008242 1.093033 2.718132 38 H 3.220069 2.409576 2.727379 3.782261 3.745312 39 H 3.762463 3.869072 2.130466 3.646688 4.943522 40 H 5.144643 5.085139 3.426270 5.605642 6.464834 41 H 5.629126 5.707609 3.426375 5.390750 7.026747 42 H 5.087105 2.870373 3.920525 6.387829 5.616766 43 H 4.945173 5.450910 7.189707 5.796820 3.496411 44 H 6.481080 4.458081 5.012082 7.275616 6.978364 45 H 6.353679 6.867332 8.598208 6.917246 4.857634 46 H 4.567168 5.259325 6.222706 4.599189 3.713828 47 H 8.298169 8.732403 10.421140 8.656698 6.871169 48 H 7.045311 7.555263 8.586814 6.962996 6.136959 16 17 18 19 20 16 C 0.000000 17 C 2.371162 0.000000 18 C 6.640485 6.813719 0.000000 19 C 1.384676 2.782726 7.998994 0.000000 20 C 2.758209 1.391152 8.148490 2.424697 0.000000 21 C 3.747843 4.287262 6.826951 4.504902 4.969457 22 C 6.656279 7.289943 1.372925 8.009325 8.556698 23 C 2.367518 2.385224 8.644823 1.386465 1.385694 24 C 7.916156 7.794881 1.469519 9.266023 9.162859 25 C 4.879917 4.315978 7.251483 5.545993 5.042614 26 C 9.124980 9.149872 2.509444 10.489998 10.515267 27 C 8.121472 7.580916 2.480868 9.420171 8.950113 28 C 10.321962 10.145307 3.778198 11.678939 11.523078 29 C 9.442642 8.749538 3.760294 10.724049 10.107984 30 C 10.469610 9.971164 4.270353 11.790529 11.343551 31 C 11.815296 11.188993 5.698649 13.121508 12.551300 32 H 2.736691 3.856859 4.305635 3.967741 4.823563 33 H 4.135671 4.487601 3.629690 5.466337 5.743075 34 H 2.891217 4.123241 4.789492 4.167277 5.116934 35 H 4.546195 3.837886 4.089803 5.564030 4.986426 36 H 3.345302 3.003566 5.341948 4.126588 3.842654 37 H 4.526818 4.631118 4.293056 5.488435 5.574380 38 H 4.015753 2.894052 4.927621 5.069591 4.213783 39 H 3.351937 1.084156 6.605415 3.866822 2.148015 40 H 2.152384 3.866107 8.650974 1.083437 3.410951 41 H 3.842245 2.165412 8.916701 3.400473 1.084120 42 H 3.679304 4.782453 7.101012 4.364690 5.344308 43 H 7.574817 8.329007 2.219611 8.917364 9.582685 44 H 5.765819 4.863950 7.955260 6.327049 5.495557 45 H 9.244766 9.538811 2.743465 10.613400 10.879349 46 H 7.362753 6.625247 2.668508 8.615383 7.981603 47 H 11.251084 11.173488 4.653673 12.617369 12.550454 48 H 9.785284 8.835050 4.627972 11.011109 10.159187 21 22 23 24 25 21 C 0.000000 22 C 6.869460 0.000000 23 C 5.042147 8.846275 0.000000 24 C 7.826243 2.536944 9.799030 0.000000 25 C 2.089423 7.656237 5.592943 7.951675 0.000000 26 C 8.864872 3.024183 11.098457 1.402872 9.063913 27 C 8.001047 3.774347 9.761174 1.402348 7.774052 28 C 9.907409 4.407118 12.203351 2.424290 9.893951 29 C 9.139669 4.955801 10.995403 2.425179 8.722261 30 C 10.036290 5.214700 12.161665 2.801031 9.742245 31 C 11.265052 6.619340 13.431988 4.229347 10.821927 32 H 4.932599 4.210581 4.841522 5.685512 6.024180 33 H 3.200559 3.816890 6.125616 4.660973 3.870281 34 H 2.644470 4.600885 5.107019 6.057026 4.134609 35 H 6.395212 4.866176 5.720922 4.891158 6.515340 36 H 6.131474 5.779529 4.310931 6.390782 6.562571 37 H 6.993021 4.635767 5.929042 5.349713 7.580004 38 H 3.675830 5.657040 5.116386 5.623074 3.138194 39 H 4.674005 7.272384 3.372161 7.417243 4.259039 40 H 5.016715 8.510932 2.162206 9.981784 6.295309 41 H 5.754122 9.428861 2.144715 9.834458 5.507390 42 H 1.081211 6.937611 5.139919 8.215261 3.149226 43 H 7.604223 1.080696 9.817762 2.946705 8.460454 44 H 3.135204 8.474909 6.179888 8.514930 1.081475 45 H 9.009073 2.727140 11.340634 2.164716 9.434625 46 H 7.402411 4.039575 8.858090 2.146461 7.069917 47 H 10.756539 5.066681 13.192490 3.407375 10.803300 48 H 9.472969 5.897882 11.150176 3.408614 8.831137 26 27 28 29 30 26 C 0.000000 27 C 2.414099 0.000000 28 C 1.384417 2.788107 0.000000 29 C 2.789290 1.385304 2.426993 0.000000 30 C 2.411033 2.410199 1.402392 1.401250 0.000000 31 C 3.716385 3.716498 2.451611 2.451441 1.428316 32 H 6.804607 6.139219 8.072354 7.517917 8.388952 33 H 5.730333 4.986778 6.836950 6.224877 7.054658 34 H 7.076424 6.528080 8.299810 7.836229 8.640321 35 H 6.231947 4.674241 7.171005 5.861129 7.016396 36 H 7.687221 6.354369 8.745253 7.594457 8.709204 37 H 6.514088 5.533039 7.608789 6.783859 7.730719 38 H 6.940494 5.291830 7.799343 6.369466 7.554592 39 H 8.801822 7.024182 9.689343 8.100345 9.381513 40 H 11.147027 10.244070 12.384835 11.575376 12.586069 41 H 11.212486 9.490608 12.147175 10.570428 11.859406 42 H 9.185699 8.549916 10.308295 9.744226 10.567153 43 H 2.916378 4.320352 4.251793 5.319955 5.295436 44 H 9.626257 8.187916 10.344865 9.015474 10.068122 45 H 1.084891 3.404005 2.130080 3.874086 3.387624 46 H 3.392698 1.084136 3.872168 2.146845 3.396629 47 H 2.146254 3.872801 1.084703 3.409602 2.159150 48 H 3.874121 2.147961 3.409744 1.084839 2.157966 31 32 33 34 35 31 C 0.000000 32 H 9.788900 0.000000 33 H 8.373223 3.254773 0.000000 34 H 10.002909 2.600042 1.779267 0.000000 35 H 8.257444 3.058743 4.263261 4.742061 0.000000 36 H 9.987695 2.496725 4.715737 4.521789 1.776210 37 H 9.038521 2.474314 4.855841 4.871093 1.774206 38 H 8.723550 4.031747 2.596003 3.460786 3.485799 39 H 10.530608 4.317218 4.525189 4.582751 3.536163 40 H 13.943782 4.492335 6.144204 4.647629 6.434135 41 H 13.004031 5.803594 6.596189 6.117101 5.548413 42 H 11.841980 4.893544 3.583603 2.543591 6.828423 43 H 6.629355 5.143308 4.654410 5.380421 5.923399 44 H 11.051419 6.955648 4.764718 5.186819 7.110291 45 H 4.579708 6.836303 5.910490 7.078779 6.703485 46 H 4.595332 5.572804 4.522268 6.036757 3.805787 47 H 2.674729 8.949579 7.713559 9.130460 8.194053 48 H 2.674537 8.047606 6.730777 8.371567 6.071993 36 37 38 39 40 36 H 0.000000 37 H 1.772463 0.000000 38 H 3.985106 4.817095 0.000000 39 H 3.164770 4.704828 2.407752 0.000000 40 H 4.928784 6.132446 6.048161 4.950168 0.000000 41 H 4.515084 6.282528 4.762781 2.498805 4.299315 42 H 6.395098 7.166840 4.506420 5.344578 4.656470 43 H 6.815636 5.597743 6.650224 8.332552 9.351141 44 H 7.246264 8.326093 3.661741 4.640833 7.111302 45 H 8.003064 6.737283 7.452729 9.302902 11.181527 46 H 5.516915 4.909260 4.402161 6.012468 9.491505 47 H 9.733894 8.528053 8.822043 10.744221 13.285314 48 H 7.835929 7.188893 6.471290 8.080100 11.920140 41 42 43 44 45 41 H 0.000000 42 H 6.218701 0.000000 43 H 10.473955 7.599975 0.000000 44 H 5.769674 4.166533 9.281308 0.000000 45 H 11.648752 9.207509 2.251963 10.079374 0.000000 46 H 8.474930 8.014308 4.792706 7.458853 4.296781 47 H 13.196584 11.110145 4.699652 11.261118 2.452370 48 H 10.516804 10.165889 6.342233 9.006917 4.958893 46 47 48 46 H 0.000000 47 H 4.956869 0.000000 48 H 2.479763 4.305387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757543 0.0624326 0.0596309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5949066682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000022 -0.000164 0.000081 Rot= 1.000000 -0.000103 -0.000011 0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1627 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 764. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75127007 A.U. after 7 cycles NFock= 7 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 -0.000021272 -0.000003210 -0.000037738 2 9 -0.000004706 -0.000000843 -0.000010034 3 9 0.000010786 0.000002266 0.000008826 4 8 0.000049220 -0.000004581 -0.000004671 5 7 0.000031708 0.000006389 0.000024960 6 7 0.000027112 0.000011176 -0.000009063 7 7 0.000027655 -0.000004231 -0.000017154 8 7 0.000014523 -0.000001934 0.000007069 9 7 -0.000001025 -0.000001760 -0.000009796 10 6 -0.000015451 -0.000009745 0.000021392 11 6 -0.000005315 -0.000011567 -0.000011810 12 6 -0.000006224 0.000014323 0.000008088 13 6 -0.000008777 0.000012829 -0.000056629 14 6 0.000002875 -0.000015838 -0.000021716 15 6 -0.000004635 -0.000009187 0.000057089 16 6 -0.000037378 -0.000019100 0.000037707 17 6 0.000007928 -0.000000102 0.000012685 18 6 -0.000045300 -0.000014409 -0.000018526 19 6 0.000041650 0.000002395 0.000032795 20 6 -0.000022010 -0.000004728 0.000012025 21 6 -0.000028524 -0.000011783 -0.000015904 22 6 0.000029037 0.000004319 0.000016103 23 6 -0.000008307 0.000012558 -0.000046363 24 6 0.000021547 0.000001480 0.000007769 25 6 -0.000040423 -0.000002568 0.000037922 26 6 0.000015888 0.000002509 0.000003519 27 6 -0.000002757 0.000010752 -0.000040658 28 6 -0.000011567 -0.000012720 0.000024719 29 6 -0.000006027 -0.000003303 0.000011199 30 6 0.000005099 0.000005422 -0.000033199 31 6 -0.000009261 0.000006981 0.000021952 32 1 0.000008803 0.000004279 -0.000002404 33 1 0.000000830 -0.000007436 -0.000004457 34 1 0.000001361 0.000005778 -0.000001861 35 1 -0.000000325 0.000004963 0.000000104 36 1 0.000003001 0.000008062 0.000001240 37 1 -0.000006652 0.000005198 -0.000001849 38 1 -0.000025147 0.000008071 -0.000001625 39 1 0.000004851 0.000003339 0.000004479 40 1 -0.000007313 -0.000003225 -0.000002652 41 1 -0.000003449 0.000003821 -0.000002011 42 1 0.000003030 0.000010446 0.000007169 43 1 0.000004775 -0.000007260 -0.000006208 44 1 0.000004960 -0.000002565 0.000005466 45 1 -0.000000475 0.000000176 -0.000003267 46 1 0.000005084 0.000001707 0.000003792 47 1 0.000003872 -0.000001445 -0.000000930 48 1 -0.000003271 0.000004306 -0.000007544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057089 RMS 0.000017101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035754 RMS 0.000008121 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.04D-07 DEPred=-9.09D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.05D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00239 0.00367 0.00460 0.00723 Eigenvalues --- 0.00804 0.01001 0.01292 0.01494 0.01575 Eigenvalues --- 0.01726 0.01800 0.01990 0.02029 0.02066 Eigenvalues --- 0.02074 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02182 0.02188 0.02211 0.02215 0.02225 Eigenvalues --- 0.02238 0.02245 0.02270 0.02277 0.02285 Eigenvalues --- 0.02411 0.02483 0.02517 0.02823 0.02908 Eigenvalues --- 0.03881 0.04661 0.04888 0.04936 0.05434 Eigenvalues --- 0.05616 0.05696 0.05889 0.05921 0.06568 Eigenvalues --- 0.06843 0.08079 0.09037 0.09421 0.12900 Eigenvalues --- 0.14698 0.15844 0.15962 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16051 0.16110 0.16199 0.16559 0.16976 Eigenvalues --- 0.17841 0.18962 0.20005 0.22001 0.22232 Eigenvalues --- 0.22642 0.22957 0.23524 0.23807 0.24065 Eigenvalues --- 0.24323 0.24772 0.24957 0.24975 0.25011 Eigenvalues --- 0.25131 0.25273 0.25569 0.26038 0.26213 Eigenvalues --- 0.27148 0.28013 0.28832 0.29463 0.30651 Eigenvalues --- 0.32152 0.33130 0.33811 0.34438 0.34468 Eigenvalues --- 0.34499 0.34683 0.34794 0.34905 0.35176 Eigenvalues --- 0.35401 0.35405 0.35431 0.35484 0.35497 Eigenvalues --- 0.35558 0.35630 0.35844 0.35926 0.36070 Eigenvalues --- 0.37301 0.41397 0.41705 0.42385 0.42746 Eigenvalues --- 0.42935 0.43575 0.45069 0.45475 0.46454 Eigenvalues --- 0.46752 0.46967 0.47523 0.47640 0.47780 Eigenvalues --- 0.48453 0.48563 0.49157 0.52246 0.52950 Eigenvalues --- 0.53662 0.54558 0.56738 0.58385 0.61706 Eigenvalues --- 0.63617 0.71399 1.27347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.06994252D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 2.77109 -1.77109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00502649 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30145 -0.00003 -0.00015 -0.00001 -0.00016 3.30129 R2 3.23237 0.00002 -0.00002 0.00002 -0.00000 3.23237 R3 2.55169 -0.00001 -0.00002 -0.00001 -0.00003 2.55166 R4 2.53103 -0.00001 0.00010 -0.00004 0.00006 2.53109 R5 2.65410 0.00002 0.00005 0.00001 0.00005 2.65415 R6 1.84546 0.00001 0.00002 0.00000 0.00003 1.84549 R7 2.55029 0.00001 0.00006 -0.00002 0.00004 2.55033 R8 2.73671 -0.00001 0.00006 -0.00002 0.00003 2.73674 R9 2.53369 0.00001 -0.00008 0.00003 -0.00004 2.53365 R10 2.45370 0.00002 -0.00001 0.00002 0.00001 2.45371 R11 2.60122 -0.00002 -0.00001 -0.00001 -0.00001 2.60121 R12 2.49959 0.00002 -0.00000 0.00001 0.00001 2.49960 R13 2.50137 -0.00002 0.00003 -0.00002 0.00001 2.50138 R14 2.55608 -0.00002 -0.00005 -0.00000 -0.00005 2.55603 R15 2.19715 0.00000 -0.00003 0.00001 -0.00002 2.19713 R16 2.94780 0.00001 -0.00013 0.00005 -0.00008 2.94772 R17 2.92107 0.00002 -0.00004 0.00003 -0.00001 2.92106 R18 2.89769 0.00003 -0.00000 0.00004 0.00003 2.89772 R19 2.89048 0.00001 0.00001 0.00001 0.00002 2.89050 R20 2.84341 0.00001 -0.00001 0.00002 0.00001 2.84342 R21 2.06798 -0.00001 0.00002 -0.00001 0.00001 2.06799 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05971 -0.00001 0.00004 -0.00002 0.00002 2.05973 R24 2.63643 0.00004 0.00001 0.00003 0.00004 2.63648 R25 2.63862 -0.00001 -0.00006 0.00000 -0.00006 2.63857 R26 2.06172 -0.00000 -0.00001 -0.00000 -0.00001 2.06171 R27 2.06548 -0.00001 0.00003 -0.00001 0.00002 2.06549 R28 2.06553 -0.00001 0.00001 -0.00001 0.00000 2.06554 R29 2.61666 -0.00003 0.00005 -0.00004 0.00001 2.61667 R30 2.62890 0.00001 0.00003 0.00001 0.00004 2.62893 R31 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R32 2.59445 0.00001 0.00003 -0.00000 0.00003 2.59449 R33 2.77699 0.00002 0.00002 0.00003 0.00005 2.77703 R34 2.62004 0.00003 -0.00006 0.00005 -0.00001 2.62003 R35 2.04740 0.00000 -0.00001 0.00001 -0.00000 2.04740 R36 2.61858 -0.00002 -0.00003 -0.00001 -0.00004 2.61854 R37 2.04869 0.00000 -0.00002 0.00001 -0.00001 2.04868 R38 2.04319 -0.00000 0.00002 -0.00001 0.00001 2.04320 R39 2.04222 -0.00000 -0.00003 0.00000 -0.00003 2.04219 R40 2.65104 0.00001 0.00002 0.00001 0.00003 2.65107 R41 2.65005 0.00002 -0.00005 0.00004 -0.00001 2.65005 R42 2.04369 -0.00000 0.00001 -0.00001 0.00000 2.04370 R43 2.61617 -0.00002 -0.00003 -0.00001 -0.00003 2.61614 R44 2.05015 -0.00000 0.00003 -0.00001 0.00002 2.05017 R45 2.61785 -0.00001 0.00003 -0.00002 0.00001 2.61786 R46 2.04872 -0.00001 0.00000 -0.00001 -0.00001 2.04871 R47 2.65014 0.00002 -0.00003 0.00003 -0.00000 2.65013 R48 2.04979 0.00000 0.00001 -0.00000 0.00001 2.04980 R49 2.64798 0.00000 -0.00005 0.00001 -0.00004 2.64794 R50 2.05005 0.00001 0.00000 0.00001 0.00001 2.05006 R51 2.69913 -0.00001 0.00005 -0.00003 0.00002 2.69914 A1 1.56379 0.00000 0.00002 0.00000 0.00002 1.56382 A2 1.86931 -0.00002 0.00013 -0.00012 0.00001 1.86932 A3 2.09767 0.00001 -0.00011 0.00006 -0.00005 2.09763 A4 1.91099 0.00000 -0.00002 0.00002 -0.00000 1.91099 A5 2.27386 -0.00001 0.00012 -0.00008 0.00005 2.27391 A6 1.95552 -0.00000 0.00004 -0.00001 0.00003 1.95555 A7 1.79364 -0.00002 0.00005 -0.00005 0.00000 1.79364 A8 1.79153 -0.00000 0.00008 -0.00004 0.00004 1.79157 A9 1.87382 -0.00001 0.00002 -0.00005 -0.00003 1.87379 A10 1.90505 -0.00000 0.00009 -0.00007 0.00002 1.90507 A11 1.93155 0.00000 -0.00006 0.00005 -0.00001 1.93154 A12 1.91949 0.00000 0.00008 -0.00001 0.00007 1.91957 A13 1.90863 0.00000 0.00005 -0.00001 0.00003 1.90867 A14 1.92467 0.00000 -0.00017 0.00008 -0.00009 1.92458 A15 1.94180 -0.00000 -0.00009 0.00003 -0.00006 1.94173 A16 1.96965 -0.00000 0.00012 -0.00003 0.00009 1.96973 A17 1.85538 0.00000 0.00013 -0.00005 0.00008 1.85546 A18 1.92031 0.00000 0.00012 -0.00003 0.00009 1.92041 A19 1.90023 0.00000 -0.00012 0.00005 -0.00007 1.90016 A20 1.87292 -0.00000 -0.00017 0.00004 -0.00013 1.87279 A21 1.94429 0.00001 0.00008 -0.00002 0.00006 1.94435 A22 1.89311 0.00000 -0.00009 0.00007 -0.00002 1.89309 A23 1.87763 -0.00001 0.00003 -0.00006 -0.00003 1.87760 A24 1.89648 -0.00001 0.00012 -0.00006 0.00006 1.89654 A25 1.94576 0.00000 -0.00011 0.00004 -0.00007 1.94569 A26 1.90563 0.00000 -0.00003 0.00002 -0.00001 1.90562 A27 2.14689 -0.00001 -0.00008 -0.00000 -0.00008 2.14681 A28 2.10644 0.00000 0.00003 0.00001 0.00004 2.10648 A29 2.02985 0.00000 0.00005 -0.00001 0.00004 2.02989 A30 1.92541 -0.00000 -0.00002 0.00000 -0.00001 1.92540 A31 1.93075 -0.00001 -0.00003 -0.00001 -0.00004 1.93071 A32 1.92000 -0.00000 0.00008 -0.00003 0.00004 1.92005 A33 1.89952 0.00000 -0.00003 0.00001 -0.00002 1.89950 A34 1.89633 0.00001 -0.00000 0.00002 0.00002 1.89635 A35 1.89107 0.00000 0.00000 0.00001 0.00001 1.89108 A36 1.98256 0.00000 0.00001 0.00000 0.00001 1.98257 A37 2.10911 0.00001 -0.00020 0.00007 -0.00013 2.10898 A38 2.19121 -0.00001 0.00020 -0.00007 0.00013 2.19133 A39 2.08244 0.00001 0.00002 -0.00000 0.00002 2.08246 A40 2.04278 0.00000 0.00002 0.00001 0.00003 2.04281 A41 2.15797 -0.00001 -0.00004 -0.00000 -0.00004 2.15792 A42 2.13399 0.00000 -0.00002 0.00001 -0.00001 2.13397 A43 2.05667 -0.00001 -0.00002 -0.00000 -0.00002 2.05665 A44 2.09250 0.00001 0.00004 -0.00001 0.00003 2.09253 A45 2.00068 0.00001 -0.00007 0.00002 -0.00005 2.00063 A46 2.07727 0.00001 -0.00006 0.00003 -0.00003 2.07724 A47 2.20523 -0.00002 0.00013 -0.00005 0.00008 2.20531 A48 2.04859 0.00000 -0.00002 0.00001 -0.00000 2.04858 A49 2.11040 0.00001 -0.00009 0.00005 -0.00004 2.11036 A50 2.12420 -0.00001 0.00011 -0.00007 0.00004 2.12424 A51 2.06650 -0.00000 -0.00001 -0.00000 -0.00002 2.06648 A52 2.12149 0.00000 -0.00002 0.00001 -0.00001 2.12148 A53 2.09519 0.00000 0.00003 -0.00001 0.00002 2.09522 A54 1.92676 0.00000 -0.00003 0.00001 -0.00001 1.92675 A55 2.14384 0.00001 0.00011 -0.00001 0.00009 2.14393 A56 2.21256 -0.00001 -0.00008 0.00000 -0.00008 2.21248 A57 1.92219 -0.00001 0.00001 -0.00001 -0.00001 1.92219 A58 2.10674 0.00001 -0.00009 0.00001 -0.00009 2.10666 A59 2.25425 0.00000 0.00009 0.00001 0.00010 2.25434 A60 2.06901 -0.00001 -0.00002 -0.00001 -0.00003 2.06898 A61 2.08470 0.00001 -0.00003 0.00002 -0.00001 2.08470 A62 2.12947 0.00000 0.00005 -0.00001 0.00004 2.12951 A63 2.12498 -0.00001 0.00016 -0.00003 0.00012 2.12510 A64 2.08541 0.00000 -0.00004 0.00001 -0.00003 2.08538 A65 2.07279 0.00001 -0.00012 0.00003 -0.00009 2.07270 A66 2.00182 0.00002 -0.00009 0.00006 -0.00002 2.00180 A67 2.12307 -0.00002 0.00009 -0.00007 0.00002 2.12308 A68 2.15829 -0.00000 -0.00000 0.00001 0.00001 2.15830 A69 2.10943 -0.00000 0.00004 -0.00001 0.00003 2.10946 A70 2.10162 0.00000 0.00016 -0.00000 0.00016 2.10177 A71 2.07213 0.00000 -0.00019 0.00001 -0.00018 2.07194 A72 2.11027 -0.00001 0.00006 -0.00001 0.00004 2.11031 A73 2.07364 0.00000 0.00000 -0.00001 -0.00000 2.07364 A74 2.09927 0.00000 -0.00006 0.00002 -0.00004 2.09923 A75 2.09091 -0.00000 0.00008 -0.00002 0.00006 2.09097 A76 2.09884 0.00000 -0.00006 0.00001 -0.00004 2.09879 A77 2.09343 0.00000 -0.00002 0.00001 -0.00002 2.09342 A78 2.09004 0.00000 0.00006 -0.00002 0.00004 2.09008 A79 2.10015 -0.00000 -0.00005 0.00000 -0.00005 2.10010 A80 2.09299 0.00000 -0.00000 0.00001 0.00001 2.09301 A81 2.09292 0.00001 -0.00012 0.00003 -0.00008 2.09284 A82 2.09455 -0.00001 0.00009 -0.00003 0.00006 2.09461 A83 2.09571 0.00000 0.00003 -0.00000 0.00003 2.09574 A84 3.14139 0.00002 -0.00028 0.00017 -0.00011 3.14128 A85 3.14123 0.00001 -0.00011 0.00022 0.00011 3.14134 D1 0.00668 0.00000 -0.00004 0.00006 0.00002 0.00670 D2 3.12309 0.00000 0.00011 0.00005 0.00016 3.12325 D3 -0.00423 -0.00000 0.00018 -0.00006 0.00013 -0.00410 D4 3.13468 0.00000 0.00093 0.00006 0.00099 3.13567 D5 -2.80959 -0.00001 0.00113 -0.00094 0.00019 -2.80940 D6 -0.72953 -0.00001 0.00128 -0.00101 0.00027 -0.72925 D7 1.39174 -0.00001 0.00109 -0.00092 0.00017 1.39191 D8 3.10628 -0.00001 -0.00015 0.00020 0.00005 3.10633 D9 -0.00011 -0.00000 -0.00004 0.00017 0.00013 0.00002 D10 -0.98463 0.00000 -0.00064 0.00060 -0.00004 -0.98467 D11 1.10191 0.00000 -0.00050 0.00056 0.00006 1.10197 D12 -3.12206 0.00000 -0.00057 0.00059 0.00002 -3.12203 D13 2.11346 -0.00000 -0.00077 0.00063 -0.00014 2.11332 D14 -2.08319 -0.00001 -0.00064 0.00060 -0.00004 -2.08323 D15 -0.02396 -0.00001 -0.00071 0.00063 -0.00008 -0.02404 D16 -0.00497 -0.00000 0.00015 -0.00028 -0.00014 -0.00511 D17 -3.13958 0.00000 0.00006 -0.00004 0.00002 -3.13956 D18 -3.10668 0.00000 0.00027 -0.00032 -0.00004 -3.10673 D19 0.04190 0.00001 0.00019 -0.00007 0.00011 0.04201 D20 -0.00710 -0.00000 -0.00011 -0.00005 -0.00016 -0.00727 D21 -3.12213 -0.00000 -0.00026 -0.00004 -0.00030 -3.12243 D22 0.00380 -0.00000 0.00026 0.00000 0.00027 0.00406 D23 -3.13535 0.00000 -0.00030 0.00002 -0.00028 -3.13563 D24 0.00521 0.00000 -0.00007 -0.00001 -0.00008 0.00513 D25 -3.14110 -0.00000 0.00003 -0.00007 -0.00004 -3.14114 D26 0.00757 0.00001 -0.00018 0.00026 0.00008 0.00765 D27 -3.14135 -0.00000 -0.00009 0.00000 -0.00009 -3.14144 D28 -0.00809 -0.00001 0.00016 -0.00016 0.00000 -0.00809 D29 3.13833 -0.00000 0.00005 -0.00009 -0.00004 3.13829 D30 -0.92470 -0.00000 0.00064 -0.00040 0.00024 -0.92446 D31 1.24373 -0.00000 0.00082 -0.00044 0.00038 1.24411 D32 -2.99100 -0.00000 0.00076 -0.00044 0.00032 -2.99068 D33 -2.99547 0.00000 0.00047 -0.00028 0.00019 -2.99527 D34 -0.82704 0.00000 0.00066 -0.00032 0.00033 -0.82670 D35 1.22143 0.00000 0.00059 -0.00033 0.00027 1.22169 D36 1.17179 -0.00000 0.00060 -0.00037 0.00023 1.17202 D37 -2.94296 -0.00000 0.00079 -0.00041 0.00037 -2.94259 D38 -0.89450 -0.00000 0.00072 -0.00042 0.00031 -0.89419 D39 1.16578 0.00001 -0.00044 0.00030 -0.00014 1.16564 D40 -0.91875 0.00000 -0.00046 0.00026 -0.00020 -0.91895 D41 -3.01969 0.00000 -0.00043 0.00025 -0.00018 -3.01988 D42 -3.06594 -0.00000 -0.00032 0.00020 -0.00012 -3.06606 D43 1.13271 -0.00001 -0.00033 0.00016 -0.00018 1.13253 D44 -0.96823 -0.00000 -0.00031 0.00014 -0.00016 -0.96839 D45 -0.95965 0.00000 -0.00032 0.00023 -0.00009 -0.95973 D46 -3.04418 -0.00000 -0.00033 0.00019 -0.00014 -3.04432 D47 1.13806 0.00000 -0.00030 0.00018 -0.00013 1.13793 D48 -3.09611 0.00000 -0.00024 0.00012 -0.00011 -3.09622 D49 0.04963 -0.00000 -0.00048 0.00020 -0.00028 0.04935 D50 1.12634 0.00001 -0.00026 0.00017 -0.00009 1.12625 D51 -2.01112 0.00001 -0.00050 0.00024 -0.00026 -2.01137 D52 -0.98645 -0.00000 -0.00028 0.00013 -0.00015 -0.98660 D53 2.15928 -0.00000 -0.00052 0.00021 -0.00031 2.15897 D54 1.12584 -0.00000 -0.00011 0.00028 0.00018 1.12602 D55 -0.97686 0.00000 -0.00004 0.00027 0.00023 -0.97662 D56 -3.06553 0.00000 -0.00007 0.00030 0.00023 -3.06531 D57 -1.07022 0.00000 -0.00029 0.00033 0.00004 -1.07018 D58 3.11026 0.00000 -0.00022 0.00032 0.00010 3.11036 D59 1.02159 0.00000 -0.00025 0.00034 0.00009 1.02168 D60 -3.11824 -0.00000 -0.00008 0.00027 0.00019 -3.11805 D61 1.06225 0.00000 -0.00001 0.00026 0.00025 1.06249 D62 -1.02643 0.00000 -0.00004 0.00028 0.00024 -1.02619 D63 1.92178 0.00000 0.00087 -0.00041 0.00045 1.92223 D64 -1.24817 0.00000 0.00103 -0.00042 0.00061 -1.24756 D65 -2.18123 -0.00000 0.00093 -0.00043 0.00051 -2.18073 D66 0.93200 -0.00000 0.00109 -0.00043 0.00066 0.93266 D67 -0.11631 0.00000 0.00075 -0.00036 0.00040 -0.11592 D68 2.99692 0.00000 0.00092 -0.00036 0.00055 2.99747 D69 -0.00154 -0.00000 -0.00018 0.00002 -0.00016 -0.00169 D70 3.14097 -0.00000 -0.00021 0.00002 -0.00018 3.14079 D71 3.13608 0.00000 0.00006 -0.00006 0.00000 3.13609 D72 -0.00460 -0.00000 0.00003 -0.00005 -0.00002 -0.00462 D73 3.14149 0.00000 0.00018 -0.00003 0.00015 -3.14154 D74 0.00822 0.00000 0.00020 -0.00004 0.00016 0.00837 D75 0.00377 0.00000 -0.00005 0.00005 -0.00000 0.00377 D76 -3.12950 0.00000 -0.00003 0.00003 0.00000 -3.12950 D77 -3.13862 -0.00000 -0.00004 0.00003 -0.00001 -3.13863 D78 0.00300 -0.00000 -0.00004 0.00002 -0.00002 0.00298 D79 0.00208 0.00000 -0.00001 0.00003 0.00002 0.00209 D80 -3.13948 0.00000 -0.00001 0.00001 0.00000 -3.13948 D81 -0.00055 0.00000 0.00005 -0.00001 0.00003 -0.00052 D82 -3.14081 0.00000 -0.00001 -0.00000 -0.00001 -3.14082 D83 3.13255 0.00000 0.00003 -0.00000 0.00003 3.13258 D84 -0.00770 0.00000 -0.00003 0.00001 -0.00002 -0.00772 D85 0.00129 0.00000 -0.00029 0.00004 -0.00025 0.00104 D86 -3.13733 -0.00000 -0.00112 -0.00008 -0.00120 -3.13854 D87 3.14023 0.00000 0.00032 0.00002 0.00035 3.14057 D88 0.00160 -0.00000 -0.00051 -0.00010 -0.00061 0.00100 D89 -3.06465 -0.00001 -0.00866 -0.00034 -0.00900 -3.07365 D90 0.07730 -0.00001 -0.00860 -0.00034 -0.00894 0.06836 D91 0.07971 -0.00000 -0.00930 -0.00032 -0.00962 0.07009 D92 -3.06153 -0.00000 -0.00923 -0.00032 -0.00955 -3.07108 D93 -3.14150 -0.00000 0.00003 -0.00001 0.00002 -3.14148 D94 0.00148 0.00000 0.00001 0.00001 0.00001 0.00150 D95 0.00006 0.00000 0.00003 0.00001 0.00004 0.00010 D96 -3.14014 0.00000 0.00001 0.00002 0.00003 -3.14011 D97 3.14079 -0.00000 -0.00005 0.00000 -0.00005 3.14074 D98 -0.00221 -0.00000 -0.00003 -0.00001 -0.00004 -0.00225 D99 -0.00212 -0.00000 0.00001 -0.00001 -0.00000 -0.00212 D100 3.13807 -0.00000 0.00003 -0.00003 0.00001 3.13807 D101 -3.13778 -0.00000 -0.00044 -0.00003 -0.00047 -3.13825 D102 0.00957 -0.00000 -0.00105 -0.00008 -0.00113 0.00844 D103 0.00346 -0.00000 -0.00051 -0.00003 -0.00053 0.00293 D104 -3.13237 -0.00000 -0.00112 -0.00008 -0.00119 -3.13357 D105 3.13854 0.00000 0.00034 0.00003 0.00037 3.13892 D106 -0.00131 -0.00000 0.00026 0.00001 0.00027 -0.00104 D107 -0.00271 0.00000 0.00041 0.00003 0.00044 -0.00227 D108 3.14062 0.00000 0.00032 0.00001 0.00033 3.14096 D109 -0.00185 0.00000 0.00026 0.00001 0.00027 -0.00158 D110 -3.14066 -0.00000 -0.00007 -0.00001 -0.00007 -3.14074 D111 3.13408 0.00000 0.00086 0.00006 0.00092 3.13500 D112 -0.00474 0.00000 0.00054 0.00004 0.00058 -0.00416 D113 0.00036 -0.00000 -0.00007 -0.00002 -0.00008 0.00028 D114 -3.14015 -0.00000 -0.00016 -0.00002 -0.00018 -3.14034 D115 3.14019 -0.00000 0.00002 0.00001 0.00003 3.14021 D116 -0.00032 0.00000 -0.00008 0.00000 -0.00008 -0.00040 D117 -0.00056 -0.00000 0.00009 0.00001 0.00010 -0.00047 D118 -3.14109 -0.00000 -0.00008 -0.00001 -0.00009 -3.14117 D119 3.13826 0.00000 0.00041 0.00002 0.00044 3.13870 D120 -0.00226 -0.00000 0.00025 0.00000 0.00026 -0.00201 D121 0.00130 0.00000 -0.00019 -0.00000 -0.00019 0.00111 D122 -3.14136 0.00000 -0.00002 0.00001 -0.00001 -3.14137 D123 -3.14137 0.00000 -0.00009 -0.00000 -0.00009 -3.14146 D124 -0.00084 0.00000 0.00008 0.00002 0.00009 -0.00075 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.033430 0.000006 NO RMS Displacement 0.005027 0.000004 NO Predicted change in Energy=-1.035051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751265 -1.698300 2.568286 2 9 0 -3.565000 -1.128725 1.732262 3 9 0 -6.998521 -1.097617 -1.441036 4 8 0 -0.863378 0.286851 -1.252073 5 7 0 -2.132450 2.034364 0.730403 6 7 0 1.549952 -1.021320 0.232179 7 7 0 -1.828131 2.736002 -0.381555 8 7 0 -3.507839 3.735796 0.737831 9 7 0 8.651526 0.929816 -1.676732 10 6 0 -1.554288 -0.210126 -0.134789 11 6 0 -0.885005 -1.561814 0.262930 12 6 0 -1.433102 0.801518 1.027646 13 6 0 -3.029412 -0.454092 -0.475117 14 6 0 -0.803780 -2.513076 -0.932117 15 6 0 0.479069 -1.381691 0.871949 16 6 0 -3.962433 -0.897276 0.462722 17 6 0 -3.506744 -0.241292 -1.769890 18 6 0 2.650700 -0.966720 1.056876 19 6 0 -5.297255 -1.120922 0.170196 20 6 0 -4.837913 -0.452101 -2.114721 21 6 0 -3.135316 2.640849 1.381590 22 6 0 2.402864 -1.302541 2.364841 23 6 0 -5.712027 -0.888888 -1.132259 24 6 0 3.946513 -0.566960 0.490643 25 6 0 -2.682822 3.744396 -0.333979 26 6 0 5.120319 -0.569146 1.258930 27 6 0 4.020107 -0.170913 -0.852600 28 6 0 6.330720 -0.185148 0.707533 29 6 0 5.225571 0.214721 -1.415831 30 6 0 6.390165 0.210300 -0.636635 31 6 0 7.636706 0.606852 -1.210217 32 1 0 -1.526705 -2.008998 1.028310 33 1 0 -0.375801 1.031825 1.182132 34 1 0 -1.850927 0.400431 1.950993 35 1 0 -0.149175 -2.100229 -1.701115 36 1 0 -1.795136 -2.675733 -1.362731 37 1 0 -0.403795 -3.479421 -0.614449 38 1 0 -1.063367 1.240834 -1.312472 39 1 0 -2.800201 0.092340 -2.521478 40 1 0 -5.984679 -1.463728 0.934243 41 1 0 -5.195951 -0.283835 -3.124079 42 1 0 -3.549431 2.260602 2.305142 43 1 0 3.085561 -1.336517 3.201882 44 1 0 -2.702030 4.508462 -1.099111 45 1 0 5.095739 -0.877680 2.298744 46 1 0 3.113640 -0.169470 -1.447288 47 1 0 7.232392 -0.191345 1.310472 48 1 0 5.271402 0.520477 -2.455685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433226 0.000000 3 F 8.746123 4.675453 0.000000 4 O 4.598156 4.267185 6.292252 0.000000 5 N 5.062252 3.614007 6.180866 2.931647 0.000000 6 N 2.559999 5.331464 8.711020 3.120653 4.810978 7 N 5.917590 4.735087 6.523194 2.772524 1.349577 8 N 7.142824 4.965453 6.347772 4.779971 2.187836 9 N 9.345656 12.849215 15.782586 9.546054 11.104434 10 C 3.851863 2.893556 5.668651 1.404516 2.473977 11 C 2.830314 3.086887 6.363494 2.390243 3.834989 12 C 3.659797 2.960964 6.377696 2.405532 1.448223 13 C 5.010376 2.369494 4.135330 2.417511 2.906928 14 C 3.915973 4.079176 6.374743 2.818778 5.020811 15 C 1.746966 4.142296 7.832302 3.016234 4.302266 16 C 5.224364 1.350279 3.589187 3.734543 3.466266 17 C 6.250863 3.613309 3.610256 2.744895 3.649488 18 C 2.535237 6.254384 9.968158 4.387646 5.656113 19 C 6.532135 2.332556 2.343271 4.864559 4.503960 20 C 7.397464 4.108212 2.353460 4.133659 4.647233 21 C 5.944911 3.810156 6.071878 4.199904 1.340750 22 C 1.710495 6.003813 10.144592 5.126068 5.863053 23 C 7.491550 3.587858 1.339395 4.990602 4.982799 24 C 3.975693 7.634135 11.126848 5.186627 6.616506 25 C 7.059677 5.366088 6.579964 4.013464 2.088069 26 C 4.698727 8.716188 12.427204 6.545418 7.724005 27 C 4.971992 8.070487 11.073176 4.921134 6.724813 28 C 6.073084 9.993281 13.532096 7.471137 8.749399 29 C 6.289058 9.433423 12.294360 6.091578 7.877683 30 C 6.761025 10.320367 13.476447 7.280008 8.822186 31 C 8.185359 11.711047 14.735955 8.506209 10.061819 32 H 2.767166 2.329179 6.071989 3.303191 4.099323 33 H 3.262711 3.891222 7.434780 2.591925 2.072427 34 H 3.399578 2.307424 6.344110 3.353772 2.058842 35 H 4.381795 4.939611 6.927223 2.531773 5.190426 36 H 4.784603 3.886468 5.437996 3.107623 5.165269 37 H 3.825748 4.585415 7.060216 3.847412 5.932848 38 H 5.195351 4.598193 6.380512 0.976589 2.438435 39 H 6.459488 4.491126 4.495470 2.323898 3.846047 40 H 6.935276 2.569807 2.608422 5.837141 5.207481 41 H 8.353029 5.192098 2.596947 4.754080 5.442069 42 H 5.851337 3.437437 6.099812 4.874870 2.130452 43 H 2.445664 6.814171 11.104165 6.169859 6.685707 44 H 7.993681 6.367045 7.071412 4.607172 3.129330 45 H 4.429506 8.682875 12.661179 7.033883 7.948987 46 H 4.903363 7.458816 10.154669 4.007869 6.092675 47 H 6.771855 10.846210 14.522776 8.505105 9.643159 48 H 7.113009 9.916691 12.417680 6.256101 8.201222 6 7 8 9 10 6 N 0.000000 7 N 5.089753 0.000000 8 N 6.961831 2.252562 0.000000 9 N 7.608103 10.712750 12.710382 0.000000 10 C 3.229397 2.969099 4.488667 10.384397 0.000000 11 C 2.494413 4.447029 5.930385 10.045693 1.559865 12 C 3.585263 2.425721 3.605346 10.441735 1.545757 13 C 4.668253 3.410062 4.388086 11.823848 1.533406 14 C 3.020095 5.376358 7.010639 10.090132 2.550014 15 C 1.298447 4.883629 6.488613 8.867238 2.553551 16 C 5.518597 4.297528 4.663443 12.923911 2.574559 17 C 5.494261 3.689104 4.701691 12.214897 2.546883 18 C 1.376500 5.986582 7.755196 6.861441 4.435586 19 C 6.848212 5.216810 5.206912 14.219183 3.864242 20 C 6.829112 4.714514 5.238763 13.567111 3.841989 21 C 6.056762 2.196923 1.323673 12.296772 3.595430 22 C 2.314042 6.461721 7.935264 7.769396 4.806305 23 C 7.390235 5.365448 5.453750 14.488471 4.329256 24 C 2.452907 6.709456 8.610585 5.392124 5.547729 25 C 6.399138 1.322732 1.352592 11.755522 4.117221 26 C 3.742486 7.867411 9.656562 4.830571 6.828010 27 C 2.828712 6.547819 8.629127 4.831235 5.620558 28 C 4.876565 8.734190 10.591127 3.509132 7.929910 29 C 4.213539 7.561831 9.659642 3.509501 6.912890 30 C 5.069457 8.601432 10.596640 2.590996 7.971383 31 C 6.463748 9.736689 11.738231 1.162670 9.289691 32 H 3.327935 4.959193 6.083743 10.933905 2.142312 33 H 2.970916 2.731044 4.161553 9.469749 2.159990 34 H 4.067146 3.300938 3.916859 11.123945 2.193459 35 H 2.790825 5.286706 7.161583 9.307745 2.828464 36 H 4.058378 5.500060 6.960849 11.055828 2.764971 37 H 3.252101 6.380787 7.970138 10.127619 3.498856 38 H 3.785858 1.920156 4.050189 9.726693 1.932155 39 H 5.267513 3.537390 4.939496 11.513340 2.709256 40 H 7.580189 6.053589 5.762670 15.058709 4.726808 41 H 7.570704 5.289901 5.824217 13.975707 4.712006 42 H 6.408736 3.226023 2.152764 12.903088 4.004792 43 H 3.358061 7.319207 8.675992 7.740614 5.824974 44 H 7.101420 2.102427 2.149581 11.918204 4.950990 45 H 4.106571 8.257280 9.886464 5.631614 7.112704 46 H 2.447730 5.830837 7.991861 5.650598 4.849109 47 H 5.843090 9.670853 11.450019 3.492038 8.904767 48 H 4.842618 7.721006 9.879874 3.492787 7.246405 11 12 13 14 15 11 C 0.000000 12 C 2.543725 0.000000 13 C 2.523933 2.526472 0.000000 14 C 1.529586 3.901698 3.066219 0.000000 15 C 1.504675 2.906379 3.870977 2.486038 0.000000 16 C 3.154693 3.098799 1.395163 3.812279 4.486542 17 C 3.570665 3.635059 1.396270 3.628895 4.915946 18 C 3.672289 4.450276 5.905376 4.275599 2.218645 19 C 4.435192 4.400304 2.450348 4.831615 5.824635 20 C 4.744488 4.799872 2.441103 4.681922 6.168844 21 C 4.896700 2.530998 3.610712 6.111648 5.431790 22 C 3.910925 4.574908 6.188283 4.755827 2.436386 23 C 5.069469 5.082506 2.795945 5.173870 6.526053 24 C 4.938133 5.576859 7.043362 5.326996 3.582227 25 C 5.634209 3.475106 4.215133 6.560832 6.142360 26 C 6.167765 6.699219 8.332963 6.608668 4.727704 27 C 5.219113 5.849653 7.065296 5.363016 4.120560 28 C 7.359319 7.832809 9.438382 7.681718 5.974995 29 C 6.581296 7.117080 8.335286 6.635354 5.505611 30 C 7.541731 8.020154 9.444360 7.697852 6.304865 31 C 8.915876 9.343840 10.743931 9.002949 7.715017 32 H 1.094331 2.812074 2.633657 2.149416 2.107390 33 H 2.798425 1.093065 3.463535 4.149643 2.579162 34 H 2.762783 1.089963 2.829319 4.230528 3.125568 35 H 2.165366 4.185062 3.536750 1.091012 2.744385 36 H 2.170697 4.235120 2.692022 1.093011 3.440980 37 H 2.163001 4.699190 4.008228 1.093034 2.718326 38 H 3.220021 2.409534 2.727503 3.782048 3.745456 39 H 3.762595 3.868872 2.130427 3.646910 4.943857 40 H 5.144604 5.084970 3.426260 5.605902 6.464568 41 H 5.629326 5.707350 3.426351 5.391231 7.027046 42 H 5.087304 2.870501 3.920437 6.387992 5.616863 43 H 4.945058 5.451312 7.189707 5.796655 3.496345 44 H 6.481125 4.458106 5.012334 7.275523 6.978422 45 H 6.354674 6.860113 8.596034 6.922232 4.858334 46 H 4.566468 5.266971 6.226011 4.593917 3.713396 47 H 8.298655 8.726772 10.419308 8.660237 6.871434 48 H 7.044725 7.560619 8.589293 6.959277 6.136600 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640133 6.814028 0.000000 19 C 1.384680 2.782735 7.998748 0.000000 20 C 2.758235 1.391172 8.148815 2.424699 0.000000 21 C 3.747902 4.286785 6.826271 4.504706 4.968840 22 C 6.655772 7.290111 1.372943 8.008825 8.556785 23 C 2.367513 2.385210 8.644859 1.386458 1.385673 24 C 7.915889 7.795326 1.469543 9.265894 9.163364 25 C 4.880292 4.315831 7.250901 5.546239 5.042424 26 C 9.123486 9.149178 2.509563 10.488834 10.514828 27 C 8.122722 7.582867 2.480863 9.421352 8.951901 28 C 10.320661 10.144776 3.778285 11.677936 11.522792 29 C 9.443776 8.751379 3.760324 10.725171 10.109738 30 C 10.469555 9.971811 4.270474 11.790628 11.344305 31 C 11.815293 11.189686 5.698780 13.121665 12.552117 32 H 2.736528 3.856846 4.305564 3.967629 4.823554 33 H 4.135566 4.487546 3.628992 5.466172 5.742971 34 H 2.890925 4.122925 4.788862 4.166884 5.116535 35 H 4.546451 3.838443 4.090313 5.564492 4.987149 36 H 3.345499 3.003645 5.342348 4.127001 3.842983 37 H 4.526772 4.631287 4.293825 5.488546 5.574664 38 H 4.015894 2.894135 4.927616 5.069714 4.213885 39 H 3.351950 1.084157 6.605948 3.866833 2.148054 40 H 2.152366 3.866115 8.650539 1.083436 3.410959 41 H 3.842267 2.165423 8.917211 3.400474 1.084116 42 H 3.679304 4.781965 7.100381 4.364354 5.343607 43 H 7.574308 8.329257 2.219663 8.916793 9.582792 44 H 5.766276 4.863915 7.954723 6.327424 5.495511 45 H 9.242393 9.537373 2.743789 10.611512 10.878291 46 H 7.365368 6.628629 2.668475 8.617696 7.984519 47 H 11.249050 11.172295 4.653753 12.615720 12.549590 48 H 9.787279 8.837786 4.627950 11.012991 10.161713 21 22 23 24 25 21 C 0.000000 22 C 6.869392 0.000000 23 C 5.041619 8.846031 0.000000 24 C 7.825352 2.537036 9.799226 0.000000 25 C 2.089437 7.656332 5.592911 7.950841 0.000000 26 C 8.858590 3.024148 11.097736 1.402887 9.057208 27 C 8.006104 3.774651 9.762589 1.402345 7.779967 28 C 9.901841 4.407186 12.202780 2.424307 9.887872 29 C 9.144183 4.956131 10.996791 2.425213 8.727639 30 C 10.035716 5.214990 12.162110 2.801129 9.741691 31 C 11.264594 6.619662 13.432498 4.229455 10.821490 32 H 4.932901 4.210334 4.841448 5.685479 6.024449 33 H 3.200572 3.816942 6.125427 4.660115 3.870269 34 H 2.644494 4.600666 5.106553 6.056301 4.134640 35 H 6.395149 4.866334 5.721561 4.891766 6.515219 36 H 6.131348 5.779589 4.311377 6.391279 6.562345 37 H 6.993074 4.635979 5.929276 5.350592 7.579984 38 H 3.675730 5.657397 5.116467 5.623009 3.138138 39 H 4.673451 7.272804 3.372161 7.417930 4.258690 40 H 5.016627 8.510198 2.162223 9.981460 6.295649 41 H 5.753351 9.429103 2.144707 9.835193 5.507006 42 H 1.081216 6.937534 5.139245 8.214420 3.149225 43 H 7.604749 1.080679 9.817469 2.946909 8.461219 44 H 3.135219 8.475061 6.180014 8.514126 1.081477 45 H 8.998415 2.726986 11.339299 2.164832 9.423419 46 H 7.412820 4.039973 8.860542 2.146451 7.082146 47 H 10.747826 5.066636 13.191342 3.407376 10.793783 48 H 9.481222 5.898252 11.152286 3.408621 8.841096 26 27 28 29 30 26 C 0.000000 27 C 2.414045 0.000000 28 C 1.384400 2.788037 0.000000 29 C 2.789242 1.385310 2.426916 0.000000 30 C 2.411060 2.410215 1.402391 1.401230 0.000000 31 C 3.716431 3.716530 2.451659 2.451452 1.428326 32 H 6.805093 6.138690 8.072698 7.517445 8.388931 33 H 5.725063 4.991065 6.832547 6.228358 7.054156 34 H 7.072291 6.531127 8.296291 7.838802 8.639883 35 H 6.234874 4.671740 7.173434 5.859034 7.016740 36 H 7.689885 6.352276 8.747487 7.592619 8.709510 37 H 6.518825 5.529363 7.612723 6.780757 7.731263 38 H 6.937298 5.295868 7.796561 6.372937 7.554727 39 H 8.801345 7.026454 9.689026 8.102496 9.382397 40 H 11.145702 10.244995 12.383667 11.576257 12.585976 41 H 11.212386 9.492529 12.147227 10.572360 11.860423 42 H 9.179684 8.554620 10.302982 9.748432 10.566616 43 H 2.916189 4.320976 4.251879 5.320643 5.295966 44 H 9.619334 8.194171 10.338496 9.021273 10.067576 45 H 1.084901 3.404038 2.129960 3.874050 3.387579 46 H 3.392656 1.084130 3.872093 2.146822 3.396616 47 H 2.146216 3.872735 1.084706 3.409538 2.159141 48 H 3.874076 2.147938 3.409694 1.084843 2.157958 31 32 33 34 35 31 C 0.000000 32 H 9.788860 0.000000 33 H 8.372826 3.254973 0.000000 34 H 10.002552 2.600349 1.779270 0.000000 35 H 8.257676 3.058705 4.263126 4.742063 0.000000 36 H 9.987906 2.496731 4.715594 4.521799 1.776203 37 H 9.038928 2.474212 4.855906 4.871235 1.774217 38 H 8.723741 4.031792 2.596051 3.460742 3.485612 39 H 10.531531 4.317222 4.525160 4.582470 3.536706 40 H 13.943749 4.492181 6.144000 4.647233 6.434543 41 H 13.005125 5.803609 6.596079 6.116679 5.549239 42 H 11.841550 4.893997 3.583709 2.543732 6.828520 43 H 6.629948 5.142922 4.655047 5.380579 5.923357 44 H 11.050989 6.955903 4.764705 5.186852 7.110153 45 H 4.579646 6.837445 5.901761 7.071822 6.708399 46 H 4.595324 5.571827 4.531354 6.043181 3.799766 47 H 2.674782 8.950155 7.706960 9.125084 8.197624 48 H 2.674568 8.046784 6.736921 8.376205 6.067960 36 37 38 39 40 36 H 0.000000 37 H 1.772476 0.000000 38 H 3.984659 4.816957 0.000000 39 H 3.164661 4.704997 2.407763 0.000000 40 H 4.929230 6.132514 6.048280 4.950177 0.000000 41 H 4.515425 6.282895 4.762855 2.498851 4.299327 42 H 6.395174 7.167070 4.506393 5.344059 4.656225 43 H 6.815452 5.597501 6.650994 8.333106 9.350274 44 H 7.246006 8.326046 3.661712 4.640570 7.111776 45 H 8.007718 6.745415 7.447386 9.301684 11.179488 46 H 5.512222 4.901198 4.410728 6.016306 9.493482 47 H 9.737272 8.533939 8.817629 10.743241 13.283504 48 H 7.832386 7.183119 6.477279 8.083217 11.921746 41 42 43 44 45 41 H 0.000000 42 H 6.217847 0.000000 43 H 10.474223 7.600430 0.000000 44 H 5.769423 4.166522 9.282161 0.000000 45 H 11.648113 9.197164 2.251000 10.067826 0.000000 46 H 8.477854 8.023871 4.793492 7.471699 4.296863 47 H 13.196117 11.101763 4.699474 11.251090 2.452147 48 H 10.519465 10.173525 6.343058 9.017756 4.958860 46 47 48 46 H 0.000000 47 H 4.956797 0.000000 48 H 2.479683 4.305358 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757580 0.0624305 0.0596334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5834928419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000040 -0.000274 0.000087 Rot= 1.000000 -0.000184 -0.000018 0.000023 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3234 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3297 2873. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127023 A.U. after 7 cycles NFock= 7 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 -0.000006302 -0.000007253 -0.000005044 2 9 -0.000004744 -0.000002900 -0.000002299 3 9 0.000030423 0.000004617 0.000011918 4 8 0.000038001 0.000004671 0.000008730 5 7 0.000045946 -0.000016031 -0.000012425 6 7 0.000014494 0.000010043 -0.000021928 7 7 0.000036850 -0.000001544 -0.000002677 8 7 -0.000008440 0.000004368 0.000019788 9 7 0.000016440 0.000008444 -0.000022055 10 6 -0.000020137 0.000016305 -0.000004598 11 6 -0.000003823 -0.000033424 -0.000004698 12 6 -0.000011858 0.000014429 0.000028242 13 6 -0.000000040 0.000007343 -0.000019909 14 6 0.000005440 -0.000014066 -0.000018983 15 6 -0.000009076 -0.000001885 0.000030254 16 6 -0.000044348 -0.000012204 0.000008351 17 6 -0.000005444 -0.000002415 -0.000002220 18 6 -0.000031954 -0.000020237 -0.000007674 19 6 0.000057551 -0.000000118 0.000046316 20 6 0.000000715 0.000003169 0.000009328 21 6 -0.000033280 0.000014014 0.000000554 22 6 0.000020183 0.000008101 0.000004033 23 6 -0.000045243 0.000005411 -0.000049528 24 6 0.000017418 0.000004257 0.000011493 25 6 -0.000033171 -0.000017402 0.000028599 26 6 0.000010428 -0.000006009 0.000016995 27 6 0.000002372 0.000013516 -0.000047785 28 6 0.000011509 -0.000008233 0.000027499 29 6 -0.000015487 -0.000000251 -0.000003234 30 6 0.000002727 0.000008875 -0.000035761 31 6 -0.000032262 -0.000010625 0.000044486 32 1 0.000004142 0.000012250 -0.000007453 33 1 0.000000115 -0.000008971 -0.000007781 34 1 0.000006029 0.000008689 -0.000006332 35 1 0.000002485 0.000004075 -0.000003711 36 1 0.000007961 0.000007024 0.000002669 37 1 -0.000006528 0.000007206 -0.000000371 38 1 -0.000024075 -0.000005262 -0.000000334 39 1 0.000002156 0.000003905 0.000002323 40 1 -0.000011343 -0.000002837 -0.000004998 41 1 -0.000005254 0.000003268 -0.000003896 42 1 0.000008743 0.000003390 0.000002415 43 1 0.000002446 -0.000008254 -0.000002664 44 1 0.000005984 -0.000004235 0.000005697 45 1 -0.000001751 0.000003031 -0.000010401 46 1 0.000006121 0.000001690 0.000005261 47 1 0.000001010 -0.000001518 -0.000001406 48 1 -0.000003130 0.000003587 -0.000004785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057551 RMS 0.000017240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035164 RMS 0.000009339 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= -1.62D-07 DEPred=-1.04D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.89D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00014 0.00222 0.00365 0.00462 0.00692 Eigenvalues --- 0.00808 0.00997 0.01295 0.01442 0.01526 Eigenvalues --- 0.01725 0.01798 0.01900 0.01990 0.02062 Eigenvalues --- 0.02073 0.02135 0.02141 0.02175 0.02180 Eigenvalues --- 0.02182 0.02187 0.02204 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02270 0.02278 0.02285 Eigenvalues --- 0.02407 0.02474 0.02519 0.02910 0.02954 Eigenvalues --- 0.03908 0.04694 0.04931 0.04979 0.05434 Eigenvalues --- 0.05619 0.05695 0.05900 0.05921 0.06598 Eigenvalues --- 0.06858 0.08075 0.09058 0.09419 0.12814 Eigenvalues --- 0.14694 0.15773 0.15969 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16060 0.16127 0.16255 0.16434 0.17081 Eigenvalues --- 0.17861 0.18876 0.20808 0.21994 0.22204 Eigenvalues --- 0.22626 0.22947 0.23492 0.23919 0.24065 Eigenvalues --- 0.24350 0.24755 0.24959 0.24993 0.25011 Eigenvalues --- 0.25145 0.25387 0.25589 0.26098 0.26215 Eigenvalues --- 0.27733 0.28505 0.29070 0.29487 0.30562 Eigenvalues --- 0.32142 0.33130 0.33823 0.34440 0.34477 Eigenvalues --- 0.34503 0.34662 0.34783 0.34930 0.35215 Eigenvalues --- 0.35404 0.35408 0.35478 0.35483 0.35543 Eigenvalues --- 0.35586 0.35637 0.35844 0.35916 0.36049 Eigenvalues --- 0.37628 0.41516 0.41723 0.42403 0.42904 Eigenvalues --- 0.43081 0.43526 0.45261 0.45514 0.46448 Eigenvalues --- 0.46787 0.46934 0.47480 0.47640 0.47795 Eigenvalues --- 0.48420 0.48655 0.49056 0.52039 0.52748 Eigenvalues --- 0.54045 0.54129 0.56848 0.59704 0.61953 Eigenvalues --- 0.63692 0.75401 1.29199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.63212954D-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. 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: 2.80867 -2.00000 0.19133 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01265353 RMS(Int)= 0.00007650 Iteration 2 RMS(Cart)= 0.00012762 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30129 -0.00000 -0.00027 0.00008 -0.00020 3.30109 R2 3.23237 0.00001 -0.00000 -0.00003 -0.00003 3.23234 R3 2.55166 -0.00000 -0.00006 0.00002 -0.00004 2.55162 R4 2.53109 -0.00003 0.00009 -0.00005 0.00004 2.53113 R5 2.65415 0.00000 0.00009 -0.00004 0.00005 2.65420 R6 1.84549 -0.00000 0.00005 -0.00001 0.00004 1.84553 R7 2.55033 -0.00001 0.00007 -0.00003 0.00004 2.55037 R8 2.73674 -0.00002 0.00005 -0.00001 0.00004 2.73678 R9 2.53365 0.00003 -0.00007 0.00003 -0.00004 2.53361 R10 2.45371 0.00002 0.00001 -0.00002 -0.00001 2.45370 R11 2.60121 -0.00001 -0.00003 0.00004 0.00001 2.60122 R12 2.49960 0.00002 0.00002 0.00000 0.00002 2.49962 R13 2.50138 -0.00002 0.00001 -0.00001 0.00000 2.50138 R14 2.55603 -0.00000 -0.00008 0.00002 -0.00007 2.55596 R15 2.19713 0.00002 -0.00003 0.00001 -0.00001 2.19711 R16 2.94772 0.00002 -0.00013 0.00007 -0.00006 2.94765 R17 2.92106 0.00002 -0.00001 0.00000 -0.00001 2.92105 R18 2.89772 0.00002 0.00006 0.00001 0.00006 2.89778 R19 2.89050 0.00001 0.00003 0.00000 0.00003 2.89053 R20 2.84342 0.00001 0.00002 -0.00001 0.00002 2.84344 R21 2.06799 -0.00001 0.00002 -0.00001 0.00000 2.06799 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05973 -0.00001 0.00003 -0.00001 0.00002 2.05975 R24 2.63648 0.00003 0.00008 -0.00001 0.00007 2.63654 R25 2.63857 0.00001 -0.00009 0.00003 -0.00007 2.63850 R26 2.06171 0.00000 -0.00002 0.00001 -0.00001 2.06171 R27 2.06549 -0.00001 0.00002 -0.00002 0.00001 2.06550 R28 2.06554 -0.00001 0.00000 -0.00001 -0.00000 2.06553 R29 2.61667 -0.00003 0.00001 -0.00003 -0.00002 2.61665 R30 2.62893 0.00000 0.00006 -0.00002 0.00005 2.62898 R31 2.04876 0.00000 0.00000 0.00000 0.00001 2.04877 R32 2.59449 0.00000 0.00006 0.00000 0.00006 2.59455 R33 2.77703 0.00002 0.00008 0.00004 0.00012 2.77715 R34 2.62003 0.00004 -0.00002 0.00003 0.00002 2.62004 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00001 -0.00007 0.00002 -0.00005 2.61849 R37 2.04868 0.00001 -0.00001 0.00001 -0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 0.00001 2.04321 R39 2.04219 0.00000 -0.00005 -0.00001 -0.00007 2.04212 R40 2.65107 0.00001 0.00005 0.00003 0.00008 2.65115 R41 2.65005 0.00003 -0.00001 0.00004 0.00003 2.65008 R42 2.04370 -0.00000 0.00001 -0.00000 0.00000 2.04370 R43 2.61614 -0.00001 -0.00006 -0.00000 -0.00006 2.61608 R44 2.05017 -0.00001 0.00003 -0.00002 0.00001 2.05018 R45 2.61786 -0.00002 0.00002 -0.00002 -0.00000 2.61785 R46 2.04871 -0.00001 -0.00002 -0.00002 -0.00004 2.04867 R47 2.65013 0.00002 0.00000 0.00002 0.00002 2.65015 R48 2.04980 0.00000 0.00001 -0.00001 0.00001 2.04980 R49 2.64794 0.00001 -0.00006 0.00001 -0.00006 2.64789 R50 2.05006 0.00000 0.00001 -0.00000 0.00001 2.05007 R51 2.69914 -0.00002 0.00003 -0.00003 -0.00001 2.69914 A1 1.56382 -0.00000 0.00004 -0.00003 0.00001 1.56383 A2 1.86932 -0.00002 0.00000 -0.00004 -0.00004 1.86929 A3 2.09763 0.00001 -0.00007 0.00009 0.00002 2.09765 A4 1.91099 0.00000 -0.00000 -0.00002 -0.00003 1.91096 A5 2.27391 -0.00001 0.00007 -0.00004 0.00003 2.27393 A6 1.95555 -0.00001 0.00004 0.00001 0.00006 1.95561 A7 1.79364 -0.00002 -0.00000 0.00002 0.00002 1.79366 A8 1.79157 -0.00002 0.00006 -0.00002 0.00004 1.79161 A9 1.87379 -0.00000 -0.00006 0.00001 -0.00004 1.87375 A10 1.90507 -0.00001 0.00003 0.00002 0.00005 1.90512 A11 1.93154 -0.00000 -0.00001 0.00001 0.00000 1.93154 A12 1.91957 -0.00001 0.00013 -0.00007 0.00006 1.91962 A13 1.90867 0.00000 0.00006 -0.00001 0.00004 1.90871 A14 1.92458 0.00001 -0.00014 0.00003 -0.00011 1.92447 A15 1.94173 0.00001 -0.00010 0.00006 -0.00005 1.94169 A16 1.96973 -0.00001 0.00014 -0.00003 0.00012 1.96985 A17 1.85546 -0.00001 0.00012 -0.00007 0.00005 1.85551 A18 1.92041 -0.00001 0.00016 -0.00005 0.00011 1.92052 A19 1.90016 0.00000 -0.00012 0.00007 -0.00005 1.90011 A20 1.87279 0.00001 -0.00022 0.00002 -0.00020 1.87259 A21 1.94435 -0.00000 0.00010 0.00002 0.00012 1.94447 A22 1.89309 0.00001 -0.00002 0.00001 -0.00001 1.89308 A23 1.87760 -0.00001 -0.00005 -0.00000 -0.00006 1.87754 A24 1.89654 -0.00001 0.00010 -0.00004 0.00006 1.89660 A25 1.94569 0.00001 -0.00011 -0.00000 -0.00011 1.94558 A26 1.90562 0.00000 -0.00002 0.00001 -0.00000 1.90562 A27 2.14681 0.00001 -0.00014 0.00004 -0.00010 2.14671 A28 2.10648 -0.00001 0.00007 -0.00002 0.00005 2.10653 A29 2.02989 -0.00000 0.00007 -0.00002 0.00005 2.02994 A30 1.92540 0.00000 -0.00002 0.00002 -0.00000 1.92540 A31 1.93071 -0.00000 -0.00008 -0.00000 -0.00008 1.93063 A32 1.92005 -0.00001 0.00007 -0.00003 0.00004 1.92008 A33 1.89950 0.00000 -0.00002 0.00001 -0.00002 1.89948 A34 1.89635 0.00000 0.00004 0.00001 0.00005 1.89640 A35 1.89108 0.00000 0.00001 0.00000 0.00002 1.89110 A36 1.98257 0.00000 0.00001 -0.00000 0.00001 1.98258 A37 2.10898 0.00002 -0.00021 -0.00001 -0.00022 2.10876 A38 2.19133 -0.00002 0.00020 0.00001 0.00021 2.19154 A39 2.08246 0.00001 0.00003 0.00000 0.00003 2.08249 A40 2.04281 -0.00001 0.00004 -0.00002 0.00003 2.04283 A41 2.15792 -0.00000 -0.00008 0.00002 -0.00006 2.15786 A42 2.13397 0.00000 -0.00002 0.00001 -0.00001 2.13396 A43 2.05665 -0.00001 -0.00004 -0.00000 -0.00004 2.05661 A44 2.09253 0.00000 0.00006 -0.00001 0.00005 2.09258 A45 2.00063 0.00001 -0.00009 -0.00004 -0.00013 2.00050 A46 2.07724 0.00001 -0.00005 -0.00000 -0.00005 2.07719 A47 2.20531 -0.00002 0.00014 0.00004 0.00018 2.20550 A48 2.04858 0.00000 -0.00001 0.00001 0.00000 2.04859 A49 2.11036 0.00001 -0.00005 0.00004 -0.00002 2.11034 A50 2.12424 -0.00001 0.00006 -0.00005 0.00001 2.12425 A51 2.06648 -0.00000 -0.00003 0.00001 -0.00002 2.06646 A52 2.12148 0.00000 -0.00001 0.00001 0.00001 2.12149 A53 2.09522 -0.00000 0.00004 -0.00002 0.00002 2.09524 A54 1.92675 0.00001 -0.00002 0.00002 0.00000 1.92675 A55 2.14393 -0.00000 0.00016 -0.00007 0.00009 2.14402 A56 2.21248 -0.00000 -0.00013 0.00005 -0.00009 2.21240 A57 1.92219 -0.00000 -0.00001 0.00005 0.00004 1.92223 A58 2.10666 0.00000 -0.00015 -0.00013 -0.00028 2.10637 A59 2.25434 0.00000 0.00017 0.00008 0.00024 2.25459 A60 2.06898 -0.00000 -0.00005 0.00001 -0.00004 2.06893 A61 2.08470 0.00001 -0.00001 0.00002 0.00001 2.08470 A62 2.12951 -0.00000 0.00007 -0.00003 0.00004 2.12955 A63 2.12510 -0.00002 0.00020 0.00005 0.00025 2.12535 A64 2.08538 0.00000 -0.00005 -0.00002 -0.00007 2.08531 A65 2.07270 0.00001 -0.00015 -0.00003 -0.00018 2.07252 A66 2.00180 0.00003 -0.00003 -0.00000 -0.00003 2.00176 A67 2.12308 -0.00002 0.00002 -0.00002 0.00000 2.12309 A68 2.15830 -0.00001 0.00001 0.00001 0.00003 2.15832 A69 2.10946 -0.00000 0.00005 0.00001 0.00006 2.10952 A70 2.10177 0.00000 0.00026 0.00010 0.00036 2.10213 A71 2.07194 0.00000 -0.00031 -0.00011 -0.00041 2.07153 A72 2.11031 -0.00001 0.00007 0.00003 0.00010 2.11042 A73 2.07364 0.00000 -0.00001 -0.00003 -0.00004 2.07360 A74 2.09923 0.00001 -0.00007 0.00000 -0.00006 2.09917 A75 2.09097 -0.00001 0.00010 -0.00000 0.00010 2.09107 A76 2.09879 0.00001 -0.00007 -0.00001 -0.00008 2.09872 A77 2.09342 0.00001 -0.00003 0.00001 -0.00002 2.09340 A78 2.09008 -0.00001 0.00007 -0.00001 0.00005 2.09013 A79 2.10010 0.00000 -0.00009 -0.00001 -0.00009 2.10001 A80 2.09301 0.00001 0.00002 0.00002 0.00004 2.09304 A81 2.09284 0.00002 -0.00014 0.00001 -0.00013 2.09271 A82 2.09461 -0.00002 0.00009 -0.00002 0.00007 2.09468 A83 2.09574 0.00000 0.00005 0.00002 0.00006 2.09580 A84 3.14128 0.00003 -0.00017 0.00015 -0.00001 3.14126 A85 3.14134 0.00001 0.00021 -0.00016 0.00005 3.14138 D1 0.00670 0.00000 0.00004 0.00013 0.00016 0.00686 D2 3.12325 0.00000 0.00028 0.00010 0.00038 3.12363 D3 -0.00410 -0.00000 0.00021 -0.00004 0.00017 -0.00394 D4 3.13567 0.00000 0.00168 0.00072 0.00240 3.13807 D5 -2.80940 -0.00001 0.00022 -0.00048 -0.00026 -2.80966 D6 -0.72925 -0.00002 0.00036 -0.00055 -0.00019 -0.72944 D7 1.39191 -0.00001 0.00020 -0.00048 -0.00029 1.39162 D8 3.10633 -0.00001 0.00010 -0.00005 0.00006 3.10639 D9 0.00002 -0.00001 0.00023 -0.00075 -0.00052 -0.00050 D10 -0.98467 0.00000 -0.00001 0.00030 0.00029 -0.98437 D11 1.10197 -0.00000 0.00016 0.00027 0.00044 1.10240 D12 -3.12203 -0.00000 0.00010 0.00029 0.00040 -3.12164 D13 2.11332 0.00000 -0.00017 0.00117 0.00100 2.11432 D14 -2.08323 -0.00001 -0.00000 0.00114 0.00114 -2.08208 D15 -0.02404 -0.00000 -0.00006 0.00117 0.00110 -0.02294 D16 -0.00511 0.00000 -0.00026 0.00074 0.00048 -0.00463 D17 -3.13956 0.00001 0.00003 0.00019 0.00022 -3.13934 D18 -3.10673 0.00001 -0.00011 -0.00006 -0.00017 -3.10690 D19 0.04201 0.00001 0.00019 -0.00061 -0.00043 0.04158 D20 -0.00727 -0.00000 -0.00028 -0.00017 -0.00045 -0.00772 D21 -3.12243 0.00000 -0.00052 -0.00015 -0.00067 -3.12310 D22 0.00406 -0.00000 0.00045 0.00014 0.00060 0.00466 D23 -3.13563 0.00000 -0.00047 -0.00022 -0.00069 -3.13632 D24 0.00513 0.00001 -0.00014 0.00054 0.00040 0.00554 D25 -3.14114 0.00000 -0.00007 0.00022 0.00015 -3.14099 D26 0.00765 0.00000 0.00016 -0.00038 -0.00021 0.00743 D27 -3.14144 -0.00000 -0.00014 0.00020 0.00006 -3.14138 D28 -0.00809 -0.00001 -0.00001 -0.00012 -0.00013 -0.00822 D29 3.13829 0.00000 -0.00008 0.00021 0.00013 3.13842 D30 -0.92446 0.00000 0.00037 0.00050 0.00087 -0.92359 D31 1.24411 -0.00001 0.00061 0.00046 0.00107 1.24518 D32 -2.99068 -0.00001 0.00049 0.00043 0.00092 -2.98976 D33 -2.99527 0.00001 0.00029 0.00051 0.00080 -2.99447 D34 -0.82670 0.00000 0.00053 0.00047 0.00100 -0.82570 D35 1.22169 0.00000 0.00042 0.00044 0.00086 1.22255 D36 1.17202 -0.00000 0.00035 0.00052 0.00087 1.17289 D37 -2.94259 -0.00001 0.00059 0.00048 0.00107 -2.94152 D38 -0.89419 -0.00001 0.00048 0.00045 0.00092 -0.89327 D39 1.16564 0.00000 -0.00021 -0.00002 -0.00023 1.16541 D40 -0.91895 0.00000 -0.00031 -0.00002 -0.00033 -0.91928 D41 -3.01988 0.00000 -0.00028 -0.00001 -0.00029 -3.02017 D42 -3.06606 -0.00000 -0.00019 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0.00049 -3.11756 D61 1.06249 -0.00000 0.00045 0.00012 0.00057 1.06306 D62 -1.02619 0.00000 0.00043 0.00014 0.00057 -1.02562 D63 1.92223 -0.00000 0.00073 -0.00042 0.00030 1.92254 D64 -1.24756 -0.00001 0.00099 -0.00045 0.00054 -1.24702 D65 -2.18073 0.00000 0.00082 -0.00040 0.00042 -2.18031 D66 0.93266 -0.00000 0.00108 -0.00043 0.00065 0.93332 D67 -0.11592 0.00000 0.00063 -0.00033 0.00030 -0.11562 D68 2.99747 0.00000 0.00090 -0.00036 0.00054 2.99801 D69 -0.00169 0.00000 -0.00027 -0.00001 -0.00028 -0.00197 D70 3.14079 0.00000 -0.00031 0.00006 -0.00025 3.14053 D71 3.13609 -0.00000 -0.00000 -0.00007 -0.00007 3.13602 D72 -0.00462 -0.00000 -0.00005 0.00000 -0.00004 -0.00466 D73 -3.14154 -0.00000 0.00026 -0.00003 0.00022 -3.14132 D74 0.00837 -0.00000 0.00026 -0.00004 0.00022 0.00860 D75 0.00377 0.00000 0.00000 0.00002 0.00002 0.00379 D76 -3.12950 0.00000 0.00000 0.00002 0.00002 -3.12948 D77 -3.13863 -0.00000 -0.00001 0.00005 0.00004 -3.13859 D78 0.00298 -0.00000 -0.00004 0.00005 0.00001 0.00299 D79 0.00209 -0.00000 0.00003 -0.00002 0.00001 0.00211 D80 -3.13948 -0.00000 0.00001 -0.00002 -0.00002 -3.13950 D81 -0.00052 -0.00000 0.00005 -0.00003 0.00002 -0.00049 D82 -3.14082 0.00000 -0.00003 0.00001 -0.00002 -3.14084 D83 3.13258 -0.00000 0.00005 -0.00003 0.00003 3.13261 D84 -0.00772 0.00000 -0.00003 0.00001 -0.00001 -0.00773 D85 0.00104 0.00000 -0.00042 -0.00005 -0.00046 0.00058 D86 -3.13854 -0.00000 -0.00205 -0.00088 -0.00293 -3.14147 D87 3.14057 0.00000 0.00059 0.00035 0.00094 3.14151 D88 0.00100 -0.00000 -0.00104 -0.00049 -0.00154 -0.00054 D89 -3.07365 -0.00001 -0.01535 -0.00673 -0.02208 -3.09573 D90 0.06836 -0.00001 -0.01524 -0.00677 -0.02201 0.04636 D91 0.07009 -0.00000 -0.01639 -0.00714 -0.02353 0.04655 D92 -3.07108 -0.00000 -0.01628 -0.00718 -0.02346 -3.09455 D93 -3.14148 -0.00000 0.00004 -0.00002 0.00002 -3.14146 D94 0.00150 0.00000 0.00003 0.00001 0.00004 0.00154 D95 0.00010 -0.00000 0.00007 -0.00002 0.00005 0.00014 D96 -3.14011 0.00000 0.00005 0.00001 0.00007 -3.14004 D97 3.14074 0.00000 -0.00008 0.00004 -0.00004 3.14070 D98 -0.00225 0.00000 -0.00007 0.00001 -0.00006 -0.00231 D99 -0.00212 0.00000 -0.00000 0.00001 0.00000 -0.00212 D100 3.13807 -0.00000 0.00001 -0.00003 -0.00002 3.13806 D101 -3.13825 -0.00000 -0.00080 -0.00041 -0.00121 -3.13946 D102 0.00844 -0.00000 -0.00193 -0.00094 -0.00287 0.00557 D103 0.00293 -0.00000 -0.00091 -0.00037 -0.00128 0.00164 D104 -3.13357 -0.00000 -0.00204 -0.00090 -0.00294 -3.13651 D105 3.13892 0.00000 0.00064 0.00034 0.00098 3.13990 D106 -0.00104 0.00000 0.00046 0.00026 0.00072 -0.00033 D107 -0.00227 0.00000 0.00075 0.00031 0.00105 -0.00122 D108 3.14096 0.00000 0.00057 0.00022 0.00078 -3.14144 D109 -0.00158 0.00000 0.00046 0.00018 0.00064 -0.00093 D110 -3.14074 -0.00000 -0.00013 -0.00006 -0.00019 -3.14092 D111 3.13500 0.00000 0.00157 0.00070 0.00228 3.13728 D112 -0.00416 0.00000 0.00099 0.00046 0.00144 -0.00271 D113 0.00028 -0.00000 -0.00014 -0.00005 -0.00019 0.00009 D114 -3.14034 -0.00000 -0.00031 -0.00015 -0.00046 -3.14079 D115 3.14021 0.00000 0.00004 0.00004 0.00008 3.14030 D116 -0.00040 0.00000 -0.00013 -0.00006 -0.00019 -0.00059 D117 -0.00047 0.00000 0.00016 0.00008 0.00024 -0.00022 D118 -3.14117 -0.00000 -0.00015 -0.00003 -0.00017 -3.14135 D119 3.13870 0.00000 0.00075 0.00032 0.00107 3.13977 D120 -0.00201 0.00000 0.00044 0.00022 0.00066 -0.00135 D121 0.00111 0.00000 -0.00032 -0.00015 -0.00047 0.00064 D122 -3.14137 0.00000 -0.00001 -0.00004 -0.00005 -3.14142 D123 -3.14146 0.00000 -0.00015 -0.00005 -0.00020 3.14153 D124 -0.00075 0.00000 0.00016 0.00005 0.00021 -0.00053 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.084379 0.000006 NO RMS Displacement 0.012661 0.000004 NO Predicted change in Energy=-1.810021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750597 -1.704994 2.563804 2 9 0 -3.563647 -1.132392 1.730872 3 9 0 -7.000104 -1.093401 -1.439144 4 8 0 -0.864329 0.288958 -1.252817 5 7 0 -2.131561 2.033063 0.733940 6 7 0 1.549916 -1.021300 0.229963 7 7 0 -1.827970 2.736658 -0.377008 8 7 0 -3.505914 3.735289 0.745965 9 7 0 8.652822 0.928212 -1.675384 10 6 0 -1.554472 -0.210027 -0.135920 11 6 0 -0.885050 -1.562518 0.258691 12 6 0 -1.432383 0.799412 1.028330 13 6 0 -3.029931 -0.453114 -0.475574 14 6 0 -0.803793 -2.511010 -0.938575 15 6 0 0.478931 -1.383797 0.868354 16 6 0 -3.962197 -0.898063 0.462232 17 6 0 -3.508360 -0.237431 -1.769426 18 6 0 2.650290 -0.968040 1.055255 19 6 0 -5.297342 -1.120680 0.170438 20 6 0 -4.839928 -0.447133 -2.113489 21 6 0 -3.133156 2.639094 1.387463 22 6 0 2.402071 -1.307866 2.362146 23 6 0 -5.713231 -0.885721 -1.131146 24 6 0 3.946318 -0.567020 0.490243 25 6 0 -2.682224 3.745309 -0.326807 26 6 0 5.115305 -0.545322 1.265617 27 6 0 4.025106 -0.194009 -0.859302 28 6 0 6.326030 -0.161897 0.714610 29 6 0 5.230942 0.191063 -1.422115 30 6 0 6.390791 0.209625 -0.636132 31 6 0 7.637697 0.605686 -1.209249 32 1 0 -1.526673 -2.011584 1.023035 33 1 0 -0.374947 1.029138 1.182763 34 1 0 -1.849876 0.396622 1.951097 35 1 0 -0.148880 -2.096548 -1.706434 36 1 0 -1.795113 -2.672263 -1.369808 37 1 0 -0.404243 -3.478249 -0.623096 38 1 0 -1.064446 1.243050 -1.311383 39 1 0 -2.802369 0.097599 -2.520915 40 1 0 -5.984158 -1.464949 0.934375 41 1 0 -5.198851 -0.276610 -3.122151 42 1 0 -3.546445 2.257563 2.310858 43 1 0 3.084649 -1.346069 3.199055 44 1 0 -2.701906 4.510722 -1.090581 45 1 0 5.086781 -0.833028 2.311291 46 1 0 3.122354 -0.210279 -1.459362 47 1 0 7.223824 -0.149387 1.323216 48 1 0 5.280672 0.478456 -2.467022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431066 0.000000 3 F 8.744771 4.675442 0.000000 4 O 4.598960 4.267194 6.292326 0.000000 5 N 5.062442 3.614533 6.180597 2.931720 0.000000 6 N 2.559915 5.330440 8.711713 3.121537 4.810031 7 N 5.918248 4.735534 6.522918 2.772522 1.349600 8 N 7.142766 4.966658 6.348253 4.780198 2.187821 9 N 9.346103 12.848765 15.784702 9.547952 11.105335 10 C 3.851854 2.893519 5.668655 1.404543 2.474095 11 C 2.830052 3.086617 6.363693 2.390198 3.835082 12 C 3.659937 2.961033 6.377357 2.405593 1.448244 13 C 5.009732 2.369530 4.135300 2.417562 2.907072 14 C 3.915668 4.079623 6.376084 2.818196 5.020844 15 C 1.746861 4.141205 7.832295 3.016922 4.302054 16 C 5.222851 1.350259 3.589187 3.734594 3.466490 17 C 6.250548 3.613322 3.610269 2.744972 3.649324 18 C 2.535283 6.252718 9.968343 4.388598 5.654730 19 C 6.530482 2.332550 2.343266 4.864600 4.503976 20 C 7.396841 4.108233 2.353458 4.133760 4.646986 21 C 5.944613 3.811477 6.072438 4.200213 1.340730 22 C 1.710480 6.001590 10.143801 5.127102 5.862310 23 C 7.490323 3.587855 1.339416 4.990643 4.982590 24 C 3.975836 7.632717 11.127612 5.187801 6.615167 25 C 7.060149 5.366835 6.579855 4.013551 2.088109 26 C 4.699022 8.711218 12.425750 6.541755 7.710241 27 C 4.972237 8.073334 11.077020 4.928964 6.738161 28 C 6.073394 9.989011 13.531157 7.468287 8.737796 29 C 6.289363 9.435977 12.298318 6.098408 7.889740 30 C 6.761446 10.319620 13.478085 7.281715 8.822274 31 C 8.185800 11.710479 14.737875 8.508036 10.062395 32 H 2.766573 2.328792 6.071559 3.303134 4.099834 33 H 3.263373 3.891072 7.434532 2.592182 2.072439 34 H 3.399215 2.307248 6.343402 3.353797 2.058824 35 H 4.381474 4.940172 6.929431 2.531457 5.190389 36 H 4.784303 3.887560 5.439627 3.106264 5.165176 37 H 3.825496 4.585415 7.061077 3.847086 5.932936 38 H 5.196386 4.598266 6.380232 0.976611 2.438484 39 H 6.459666 4.491115 4.495519 2.323938 3.845788 40 H 6.933224 2.569801 2.608406 5.837178 5.207568 41 H 8.352623 5.192118 2.596955 4.754194 5.441718 42 H 5.850676 3.439255 6.100757 4.875339 2.130485 43 H 2.445439 6.811832 11.103107 6.171459 6.686119 44 H 7.994339 6.367726 7.071223 4.607201 3.129372 45 H 4.430190 8.675045 12.658055 7.026908 7.925086 46 H 4.903598 7.465286 10.160929 4.023127 6.119378 47 H 6.772122 10.839834 14.520397 8.499784 9.624634 48 H 7.113244 9.921649 12.423556 6.266678 8.222175 6 7 8 9 10 6 N 0.000000 7 N 5.089280 0.000000 8 N 6.960805 2.252516 0.000000 9 N 7.608037 10.714628 12.711313 0.000000 10 C 3.229435 2.969155 4.489028 10.385296 0.000000 11 C 2.494554 4.447035 5.930693 10.045665 1.559831 12 C 3.584200 2.425775 3.605362 10.442127 1.545753 13 C 4.668577 3.410142 4.388786 11.825156 1.533439 14 C 3.020705 5.376087 7.011090 10.089534 2.549959 15 C 1.298443 4.883735 6.488375 8.867270 2.553630 16 C 5.518380 4.297726 4.664403 12.924527 2.574552 17 C 5.495286 3.688868 4.702096 12.217280 2.546915 18 C 1.376506 5.985898 7.753439 6.861672 4.435482 19 C 6.848237 5.216828 5.207771 14.220130 3.864223 20 C 6.830193 4.714211 5.239153 13.569739 3.842033 21 C 6.055531 2.196904 1.323674 12.297050 3.595891 22 C 2.313978 6.461763 7.934087 7.770044 4.806226 23 C 7.390825 5.365222 5.454313 14.490342 4.329239 24 C 2.452929 6.708861 8.608775 5.392295 5.547811 25 C 6.398559 1.322742 1.352555 11.757464 4.117396 26 C 3.743145 7.853577 9.639454 4.830612 6.823683 27 C 2.827981 6.563529 8.644797 4.831266 5.626297 28 C 4.876959 8.722440 10.576207 3.509183 7.926413 29 C 4.212973 7.576315 9.674439 3.509529 6.917876 30 C 5.069455 8.602388 10.596474 2.590983 7.972046 31 C 6.463706 9.738199 11.738711 1.162662 9.290500 32 H 3.327916 4.959506 6.084465 10.933709 2.142325 33 H 2.969381 2.731261 4.161370 9.469943 2.160031 34 H 4.065881 3.300958 3.916823 11.123876 2.193382 35 H 2.791362 5.286454 7.162002 9.306992 2.828633 36 H 4.058838 5.499378 6.961326 11.055142 2.764596 37 H 3.253159 6.380645 7.970560 10.126927 3.498805 38 H 3.786544 1.920128 4.050272 9.729179 1.932168 39 H 5.268932 3.537008 4.939663 11.516347 2.709259 40 H 7.579927 6.053687 5.763651 15.059192 4.726784 41 H 7.572125 5.289465 5.824405 13.979041 4.712060 42 H 6.407336 3.226037 2.152722 12.902691 4.005457 43 H 3.358034 7.320568 8.676023 7.741903 5.825298 44 H 7.101063 2.102441 2.149564 11.920832 4.951107 45 H 4.108137 8.233067 9.856682 5.631358 7.105154 46 H 2.446250 5.861880 8.022775 5.650566 4.860473 47 H 5.843687 9.651683 11.425901 3.492114 8.898945 48 H 4.841646 7.745994 9.906278 3.492902 7.254463 11 12 13 14 15 11 C 0.000000 12 C 2.543743 0.000000 13 C 2.523971 2.526402 0.000000 14 C 1.529603 3.901632 3.066756 0.000000 15 C 1.504685 2.906048 3.870972 2.486158 0.000000 16 C 3.154641 3.098685 1.395199 3.813053 4.486033 17 C 3.570836 3.634855 1.396234 3.629622 4.916354 18 C 3.672404 4.448914 5.905379 4.276308 2.218690 19 C 4.435237 4.400073 2.450333 4.832692 5.824229 20 C 4.744720 4.799611 2.441084 4.682990 6.169197 21 C 4.897106 2.531014 3.611552 6.112278 5.431418 22 C 3.910823 4.574136 6.187883 4.756036 2.436318 23 C 5.069618 5.082191 2.795894 5.175058 6.526021 24 C 4.938294 5.575580 7.043708 5.327680 3.582298 25 C 5.634329 3.475170 4.215422 6.560814 6.142396 26 C 6.168699 6.688560 8.329773 6.614992 4.728300 27 C 5.218463 5.859541 7.070214 5.356589 4.120163 28 C 7.359978 7.824034 9.435854 7.686724 5.975386 29 C 6.580693 7.125635 8.339840 6.629709 5.505274 30 C 7.541821 8.019996 9.445369 7.697751 6.304963 31 C 8.915895 9.344016 10.745121 9.002545 7.715076 32 H 1.094332 2.812582 2.633333 2.149394 2.107247 33 H 2.798355 1.093066 3.463537 4.149293 2.578801 34 H 2.762853 1.089972 2.829013 4.230699 3.124990 35 H 2.165376 4.184842 3.537845 1.091008 2.744394 36 H 2.170658 4.234993 2.692406 1.093014 3.441045 37 H 2.163042 4.699219 4.008421 1.093032 2.718667 38 H 3.220020 2.409658 2.727395 3.781520 3.746144 39 H 3.762752 3.868662 2.130373 3.647320 4.944553 40 H 5.144606 5.084764 3.426256 5.606993 6.463936 41 H 5.629611 5.707066 3.426330 5.392316 7.027603 42 H 5.087969 2.870599 3.921577 6.389072 5.616402 43 H 4.944807 5.451488 7.189462 5.796297 3.496192 44 H 6.481184 4.458172 5.012535 7.275346 6.978575 45 H 6.356737 6.841809 8.590225 6.933695 4.859804 46 H 4.565036 5.287128 6.235176 4.580308 3.712559 47 H 8.299638 8.713042 10.414768 8.668079 6.871990 48 H 7.043523 7.575329 8.596500 6.949372 6.135913 16 17 18 19 20 16 C 0.000000 17 C 2.371224 0.000000 18 C 6.639395 6.814807 0.000000 19 C 1.384671 2.782743 7.998191 0.000000 20 C 2.758276 1.391196 8.149580 2.424709 0.000000 21 C 3.748979 4.287321 6.824224 4.505635 4.969359 22 C 6.654436 7.290330 1.372975 8.007470 8.556793 23 C 2.367514 2.385191 8.644976 1.386467 1.385646 24 C 7.915490 7.796599 1.469606 9.265746 9.164710 25 C 4.880760 4.315769 7.249928 5.546525 5.042270 26 C 9.119808 9.147343 2.509828 10.485880 10.513546 27 C 8.126447 7.588368 2.480881 9.424814 8.956890 28 C 10.317618 10.143539 3.778487 11.675537 11.522071 29 C 9.447263 8.756691 3.760405 10.728545 10.114728 30 C 10.469849 9.973837 4.270718 11.791214 11.346496 31 C 11.815780 11.191928 5.699019 13.122466 12.554569 32 H 2.736093 3.856494 4.305467 3.967188 4.823168 33 H 4.135412 4.487527 3.627263 5.465939 5.742883 34 H 2.890472 4.122486 4.787101 4.166290 5.115974 35 H 4.547622 3.840103 4.090943 5.566114 4.989208 36 H 3.346700 3.003884 5.342932 4.128604 3.843847 37 H 4.527066 4.631686 4.295135 5.489102 5.575323 38 H 4.015849 2.893846 4.928404 5.069559 4.213592 39 H 3.351971 1.084160 6.607274 3.866843 2.148110 40 H 2.152349 3.866124 8.649580 1.083437 3.410965 41 H 3.842306 2.165446 8.918398 3.400485 1.084114 42 H 3.680794 4.782799 7.097928 4.365726 5.344467 43 H 7.572909 8.329626 2.219787 8.915217 9.582804 44 H 5.766674 4.863760 7.954084 6.327650 5.495254 45 H 9.236193 9.533281 2.744512 10.606414 10.875070 46 H 7.372682 6.638016 2.668397 8.624174 7.992617 47 H 11.244060 11.169242 4.653945 12.611578 12.547259 48 H 9.793159 8.845690 4.627925 11.018522 10.168985 21 22 23 24 25 21 C 0.000000 22 C 6.867841 0.000000 23 C 5.042270 8.845305 0.000000 24 C 7.823242 2.537237 9.799865 0.000000 25 C 2.089443 7.656050 5.592888 7.949925 0.000000 26 C 8.842650 3.024151 11.095834 1.402928 9.041393 27 C 8.019672 3.775268 9.766656 1.402362 7.796797 28 C 9.888098 4.407389 12.201415 2.424355 9.874181 29 C 9.156677 4.956807 11.000866 2.425297 8.743601 30 C 10.035080 5.215586 12.163559 2.801312 9.742502 31 C 11.264499 6.620296 13.434198 4.229633 10.822971 32 H 4.933802 4.209924 4.841005 5.685443 6.024881 33 H 3.200246 3.816328 6.125204 4.658394 3.870389 34 H 2.644461 4.599271 5.105892 6.054631 4.134653 35 H 6.395655 4.866489 5.723553 4.892391 6.515251 36 H 6.132162 5.779742 4.312811 6.391860 6.562015 37 H 6.993654 4.636554 5.929980 5.351837 7.580024 38 H 3.675904 5.658510 5.116185 5.624052 3.138135 39 H 4.673760 7.273638 3.372164 7.419809 4.258442 40 H 5.017636 8.508351 2.162240 9.980876 6.296042 41 H 5.753698 9.429476 2.144692 9.837065 5.506650 42 H 1.081219 6.935399 5.140290 8.211845 3.149214 43 H 7.604242 1.080644 9.816581 2.947381 8.462308 44 H 3.135231 8.475133 6.179913 8.513598 1.081479 45 H 8.970868 2.726853 11.335493 2.165094 9.395647 46 H 7.440077 4.040721 8.867441 2.146425 7.114948 47 H 10.725987 5.066631 13.188384 3.407390 10.771305 48 H 9.503574 5.898996 11.158470 3.408657 8.869079 26 27 28 29 30 26 C 0.000000 27 C 2.413967 0.000000 28 C 1.384369 2.787917 0.000000 29 C 2.789182 1.385309 2.426807 0.000000 30 C 2.411112 2.410227 1.402400 1.401201 0.000000 31 C 3.716482 3.716556 2.451711 2.451467 1.428321 32 H 6.806221 6.137509 8.073501 7.516367 8.388852 33 H 5.712150 5.002658 6.822084 6.238089 7.053736 34 H 7.061932 6.539312 8.287719 7.845942 8.639289 35 H 6.241076 4.664702 7.178356 5.852905 7.016501 36 H 7.695663 6.346441 8.752126 7.587281 8.709340 37 H 6.529526 5.519163 7.621301 6.771824 7.731305 38 H 6.930262 5.307829 7.790870 6.383639 7.556752 39 H 8.800041 7.032809 9.688324 8.108649 9.385049 40 H 11.142420 10.247826 12.380912 11.579029 12.586106 41 H 11.211892 9.497825 12.147295 10.577780 11.863242 42 H 9.163766 8.566709 10.289196 9.759510 10.565390 43 H 2.915981 4.322265 4.252209 5.322083 5.297114 44 H 9.603335 8.212227 10.324520 9.038775 10.068918 45 H 1.084907 3.404139 2.129682 3.873999 3.387458 46 H 3.392582 1.084111 3.871954 2.146766 3.396573 47 H 2.146144 3.872619 1.084709 3.409447 2.159139 48 H 3.874023 2.147887 3.409634 1.084849 2.157960 31 32 33 34 35 31 C 0.000000 32 H 9.788712 0.000000 33 H 8.372783 3.255453 0.000000 34 H 10.002277 2.601003 1.779277 0.000000 35 H 8.257121 3.058682 4.262450 4.742027 0.000000 36 H 9.987424 2.496849 4.715173 4.522108 1.776190 37 H 9.038524 2.474005 4.855772 4.871442 1.774241 38 H 8.726051 4.031849 2.596524 3.460798 3.485290 39 H 10.534401 4.316901 4.525193 4.582090 3.538172 40 H 13.944088 4.491753 6.143730 4.646661 6.436091 41 H 13.008252 5.803240 6.596007 6.116103 5.551453 42 H 11.840815 4.895261 3.583298 2.543792 6.829376 43 H 6.631194 5.142205 4.655733 5.379955 5.923070 44 H 11.053090 6.956223 4.764899 5.186867 7.110080 45 H 4.579440 6.840057 5.879772 7.054006 6.719431 46 H 4.595288 5.569601 4.555008 6.059920 3.784182 47 H 2.674847 8.951485 7.690902 9.111772 8.205302 48 H 2.674649 8.044920 6.753533 8.388754 6.057159 36 37 38 39 40 36 H 0.000000 37 H 1.772487 0.000000 38 H 3.983336 4.816666 0.000000 39 H 3.164134 4.705253 2.407364 0.000000 40 H 4.931020 6.133069 6.048162 4.950188 0.000000 41 H 4.516114 6.283632 4.762515 2.498928 4.299332 42 H 6.396690 7.168058 4.506683 5.344635 4.657709 43 H 6.815085 5.597089 6.653014 8.334220 9.348058 44 H 7.245379 8.325951 3.661654 4.640217 7.112122 45 H 8.018338 6.764553 7.434479 9.298117 11.174119 46 H 5.500080 4.880150 4.434339 6.026942 9.499092 47 H 9.744666 8.547331 8.807691 10.740712 13.279032 48 H 7.822893 7.167555 6.494662 8.092188 11.926556 41 42 43 44 45 41 H 0.000000 42 H 6.218527 0.000000 43 H 10.474625 7.599110 0.000000 44 H 5.768931 4.166505 9.283707 0.000000 45 H 11.645863 9.169752 2.249415 10.039525 0.000000 46 H 8.485972 8.048459 4.795028 7.506388 4.297047 47 H 13.194709 11.080052 4.699318 11.227785 2.451654 48 H 10.527095 10.193692 6.344749 9.048498 4.958816 46 47 48 46 H 0.000000 47 H 4.956663 0.000000 48 H 2.479530 4.305338 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757699 0.0624156 0.0596396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5145122229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000013 -0.000650 0.000251 Rot= 1.000000 -0.000432 -0.000043 0.000065 Ang= -0.05 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= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1601 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3374 2810. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127060 A.U. after 8 cycles NFock= 8 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 0.000012834 -0.000003188 0.000030038 2 9 -0.000003761 -0.000004190 0.000004541 3 9 0.000043475 0.000006766 0.000012232 4 8 0.000019804 0.000018910 0.000026319 5 7 0.000097819 0.000013438 -0.000013789 6 7 -0.000005869 0.000010278 -0.000039688 7 7 -0.000003787 -0.000045076 -0.000036755 8 7 -0.000029202 0.000018005 0.000042183 9 7 0.000034746 0.000013615 -0.000031023 10 6 -0.000034895 0.000042997 -0.000033634 11 6 0.000002156 -0.000049982 -0.000000321 12 6 -0.000008746 0.000018864 0.000050841 13 6 0.000014556 -0.000001270 0.000026100 14 6 0.000005182 -0.000003341 -0.000009368 15 6 -0.000015025 -0.000010726 -0.000000753 16 6 -0.000041834 -0.000004523 -0.000027277 17 6 -0.000017646 -0.000004208 -0.000017283 18 6 -0.000010115 -0.000018306 0.000009957 19 6 0.000060562 -0.000002601 0.000049501 20 6 0.000024773 0.000011579 0.000002556 21 6 -0.000080306 -0.000000205 -0.000014334 22 6 0.000019701 0.000004906 -0.000013296 23 6 -0.000074293 -0.000004581 -0.000039224 24 6 0.000012460 0.000007083 0.000012441 25 6 0.000017153 -0.000014379 0.000042011 26 6 -0.000003953 -0.000018761 0.000031723 27 6 0.000005252 0.000011942 -0.000035960 28 6 0.000041484 0.000003015 0.000016341 29 6 -0.000022281 0.000004743 -0.000025456 30 6 -0.000001870 0.000003570 -0.000022885 31 6 -0.000053468 -0.000017550 0.000057810 32 1 -0.000001854 0.000018792 -0.000012823 33 1 0.000000624 -0.000011566 -0.000012425 34 1 0.000010886 0.000013213 -0.000009648 35 1 0.000004040 0.000001663 -0.000006554 36 1 0.000008924 0.000004889 0.000001600 37 1 -0.000005187 0.000007744 0.000001423 38 1 -0.000014911 -0.000019488 0.000004977 39 1 -0.000003702 0.000004043 -0.000001562 40 1 -0.000013358 -0.000001774 -0.000007261 41 1 -0.000005581 0.000002832 -0.000004544 42 1 0.000014805 -0.000005034 -0.000000986 43 1 0.000007389 -0.000006998 -0.000000493 44 1 0.000005929 -0.000005537 0.000006291 45 1 -0.000019692 0.000005475 -0.000012529 46 1 0.000010708 0.000004268 0.000002511 47 1 -0.000002220 -0.000001109 -0.000002428 48 1 -0.000001709 0.000001763 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097819 RMS 0.000023607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058199 RMS 0.000014394 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= -3.67D-07 DEPred=-1.81D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 4.63D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00171 0.00373 0.00522 0.00672 Eigenvalues --- 0.00806 0.01002 0.01305 0.01422 0.01522 Eigenvalues --- 0.01729 0.01803 0.01964 0.01990 0.02066 Eigenvalues --- 0.02075 0.02135 0.02142 0.02176 0.02181 Eigenvalues --- 0.02183 0.02187 0.02207 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02270 0.02278 0.02286 Eigenvalues --- 0.02402 0.02492 0.02519 0.02904 0.03911 Eigenvalues --- 0.04744 0.04912 0.04952 0.05321 0.05594 Eigenvalues --- 0.05691 0.05741 0.05922 0.06457 0.06625 Eigenvalues --- 0.07169 0.08106 0.09092 0.09410 0.12776 Eigenvalues --- 0.14737 0.15776 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16050 Eigenvalues --- 0.16117 0.16247 0.16396 0.16930 0.17166 Eigenvalues --- 0.17913 0.18862 0.20891 0.21995 0.22245 Eigenvalues --- 0.22697 0.22986 0.23490 0.24043 0.24105 Eigenvalues --- 0.24321 0.24889 0.24968 0.24998 0.25017 Eigenvalues --- 0.25206 0.25458 0.26095 0.26193 0.27237 Eigenvalues --- 0.27802 0.28566 0.29463 0.30494 0.31916 Eigenvalues --- 0.32728 0.33752 0.34429 0.34472 0.34501 Eigenvalues --- 0.34579 0.34635 0.34816 0.35094 0.35379 Eigenvalues --- 0.35406 0.35423 0.35481 0.35493 0.35562 Eigenvalues --- 0.35622 0.35788 0.35904 0.36041 0.37045 Eigenvalues --- 0.39185 0.41425 0.41816 0.42465 0.42927 Eigenvalues --- 0.43416 0.43644 0.45459 0.46398 0.46421 Eigenvalues --- 0.46880 0.47444 0.47548 0.47636 0.47944 Eigenvalues --- 0.48501 0.48950 0.51469 0.52047 0.52891 Eigenvalues --- 0.53756 0.55428 0.57499 0.61715 0.63579 Eigenvalues --- 0.65219 1.14858 1.56762 Eigenvalue 1 is 1.09D-06 Eigenvector: D91 D92 D89 D90 D104 1 0.50822 0.50672 0.47653 0.47504 0.06362 D86 D102 D4 D111 D88 1 0.06327 0.06214 -0.05184 -0.04918 0.03279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.36043789D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. Use linear search instead of GDIIS. RFO step: Lambda=-2.79358137D-07 EMin= 1.00000000D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02892892 RMS(Int)= 0.00040118 Iteration 2 RMS(Cart)= 0.00067579 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30109 0.00003 -0.00040 -0.00013 -0.00053 3.30056 R2 3.23234 -0.00000 -0.00006 0.00002 -0.00004 3.23230 R3 2.55162 0.00000 -0.00007 -0.00003 -0.00011 2.55151 R4 2.53113 -0.00005 0.00008 0.00001 0.00009 2.53122 R5 2.65420 -0.00002 0.00010 0.00005 0.00015 2.65435 R6 1.84553 -0.00002 0.00008 0.00001 0.00009 1.84562 R7 2.55037 -0.00003 0.00009 0.00003 0.00012 2.55049 R8 2.73678 -0.00004 0.00008 -0.00002 0.00006 2.73684 R9 2.53361 0.00004 -0.00008 -0.00001 -0.00008 2.53353 R10 2.45370 0.00003 -0.00001 0.00004 0.00002 2.45372 R11 2.60122 0.00002 0.00002 -0.00002 0.00000 2.60122 R12 2.49962 0.00001 0.00004 0.00002 0.00006 2.49968 R13 2.50138 -0.00002 0.00000 -0.00000 0.00000 2.50138 R14 2.55596 0.00003 -0.00014 -0.00003 -0.00017 2.55579 R15 2.19711 0.00005 -0.00003 -0.00000 -0.00003 2.19708 R16 2.94765 0.00003 -0.00013 -0.00003 -0.00016 2.94750 R17 2.92105 0.00001 -0.00002 0.00003 0.00001 2.92106 R18 2.89778 0.00002 0.00013 0.00005 0.00017 2.89795 R19 2.89053 -0.00000 0.00006 0.00002 0.00009 2.89062 R20 2.84344 0.00001 0.00004 0.00003 0.00006 2.84351 R21 2.06799 -0.00001 0.00001 -0.00001 -0.00000 2.06799 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06559 R23 2.05975 -0.00002 0.00004 -0.00001 0.00003 2.05978 R24 2.63654 0.00001 0.00014 0.00006 0.00020 2.63674 R25 2.63850 0.00003 -0.00014 -0.00004 -0.00017 2.63833 R26 2.06171 0.00001 -0.00002 -0.00000 -0.00002 2.06168 R27 2.06550 -0.00001 0.00001 -0.00000 0.00001 2.06551 R28 2.06553 -0.00001 -0.00001 -0.00001 -0.00002 2.06551 R29 2.61665 -0.00003 -0.00004 -0.00003 -0.00007 2.61658 R30 2.62898 -0.00001 0.00009 0.00003 0.00012 2.62910 R31 2.04877 -0.00000 0.00001 0.00000 0.00001 2.04878 R32 2.59455 -0.00001 0.00012 0.00002 0.00014 2.59469 R33 2.77715 0.00000 0.00024 0.00005 0.00029 2.77744 R34 2.62004 0.00003 0.00003 0.00004 0.00007 2.62011 R35 2.04740 0.00000 0.00001 0.00001 0.00001 2.04741 R36 2.61849 0.00001 -0.00010 -0.00004 -0.00014 2.61835 R37 2.04868 0.00001 -0.00001 0.00000 -0.00000 2.04868 R38 2.04321 -0.00001 0.00001 -0.00000 0.00001 2.04322 R39 2.04212 0.00001 -0.00013 -0.00002 -0.00015 2.04197 R40 2.65115 -0.00000 0.00015 0.00001 0.00017 2.65132 R41 2.65008 0.00003 0.00006 0.00003 0.00009 2.65017 R42 2.04370 -0.00000 0.00001 0.00000 0.00001 2.04371 R43 2.61608 0.00001 -0.00011 -0.00002 -0.00014 2.61594 R44 2.05018 -0.00001 0.00002 0.00000 0.00002 2.05020 R45 2.61785 -0.00002 -0.00000 -0.00001 -0.00001 2.61784 R46 2.04867 -0.00001 -0.00007 -0.00002 -0.00010 2.04857 R47 2.65015 0.00002 0.00003 0.00003 0.00006 2.65021 R48 2.04980 -0.00000 0.00001 0.00001 0.00002 2.04982 R49 2.64789 0.00002 -0.00011 -0.00001 -0.00012 2.64777 R50 2.05007 -0.00000 0.00002 0.00001 0.00003 2.05010 R51 2.69914 -0.00003 -0.00002 -0.00002 -0.00003 2.69910 A1 1.56383 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0.00000 -0.00039 0.00028 -0.00011 -0.96004 D46 -3.04462 0.00000 -0.00059 0.00027 -0.00032 -3.04493 D47 1.13767 -0.00000 -0.00052 0.00026 -0.00026 1.13742 D48 -3.09634 0.00000 -0.00024 0.00015 -0.00009 -3.09643 D49 0.04902 0.00001 -0.00067 0.00006 -0.00061 0.04841 D50 1.12615 -0.00000 -0.00019 0.00016 -0.00003 1.12612 D51 -2.01168 0.00000 -0.00062 0.00007 -0.00055 -2.01223 D52 -0.98672 -0.00000 -0.00025 0.00007 -0.00018 -0.98690 D53 2.15863 0.00000 -0.00068 -0.00002 -0.00070 2.15793 D54 1.12650 0.00000 0.00097 0.00036 0.00133 1.12783 D55 -0.97606 -0.00000 0.00112 0.00039 0.00151 -0.97455 D56 -3.06474 0.00000 0.00113 0.00041 0.00153 -3.06321 D57 -1.06990 0.00001 0.00056 0.00030 0.00086 -1.06904 D58 3.11072 0.00000 0.00071 0.00033 0.00104 3.11176 D59 1.02204 0.00001 0.00072 0.00035 0.00107 1.02311 D60 -3.11756 -0.00000 0.00098 0.00035 0.00133 -3.11622 D61 1.06306 -0.00000 0.00114 0.00038 0.00152 1.06458 D62 -1.02562 -0.00000 0.00114 0.00039 0.00154 -1.02408 D63 1.92254 -0.00001 0.00061 0.00014 0.00075 1.92329 D64 -1.24702 -0.00001 0.00108 0.00031 0.00139 -1.24563 D65 -2.18031 -0.00000 0.00083 0.00019 0.00103 -2.17928 D66 0.93332 0.00000 0.00131 0.00036 0.00167 0.93499 D67 -0.11562 0.00000 0.00060 0.00018 0.00077 -0.11484 D68 2.99801 0.00000 0.00107 0.00035 0.00142 2.99943 D69 -0.00197 0.00000 -0.00055 -0.00009 -0.00064 -0.00261 D70 3.14053 0.00000 -0.00050 -0.00011 -0.00061 3.13992 D71 3.13602 -0.00000 -0.00014 -0.00001 -0.00014 3.13587 D72 -0.00466 -0.00000 -0.00009 -0.00003 -0.00012 -0.00478 D73 -3.14132 -0.00000 0.00045 0.00010 0.00055 -3.14077 D74 0.00860 -0.00000 0.00044 0.00009 0.00053 0.00913 D75 0.00379 0.00000 0.00005 0.00002 0.00006 0.00385 D76 -3.12948 0.00000 0.00004 0.00001 0.00005 -3.12943 D77 -3.13859 -0.00000 0.00008 -0.00001 0.00007 -3.13852 D78 0.00299 0.00000 0.00002 -0.00001 0.00000 0.00299 D79 0.00211 -0.00000 0.00003 0.00002 0.00004 0.00215 D80 -3.13950 0.00000 -0.00003 0.00001 -0.00002 -3.13952 D81 -0.00049 -0.00000 0.00005 0.00001 0.00006 -0.00044 D82 -3.14084 0.00000 -0.00003 -0.00001 -0.00004 -3.14088 D83 3.13261 -0.00000 0.00005 0.00002 0.00007 3.13268 D84 -0.00773 0.00000 -0.00003 0.00000 -0.00002 -0.00776 D85 0.00058 0.00000 -0.00092 -0.00016 -0.00109 -0.00051 D86 -3.14147 -0.00000 -0.00587 -0.00090 -0.00677 3.13494 D87 3.14151 -0.00000 0.00187 0.00021 0.00209 -3.13959 D88 -0.00054 -0.00000 -0.00307 -0.00053 -0.00360 -0.00414 D89 -3.09573 -0.00001 -0.04416 -0.00651 -0.05067 3.13678 D90 0.04636 -0.00001 -0.04402 -0.00650 -0.05051 -0.00416 D91 0.04655 -0.00000 -0.04707 -0.00690 -0.05397 -0.00742 D92 -3.09455 -0.00001 -0.04693 -0.00688 -0.05381 3.13483 D93 -3.14146 -0.00000 0.00004 0.00001 0.00005 -3.14141 D94 0.00154 0.00000 0.00008 0.00001 0.00009 0.00163 D95 0.00014 -0.00000 0.00010 0.00002 0.00012 0.00026 D96 -3.14004 -0.00000 0.00013 0.00002 0.00016 -3.13989 D97 3.14070 0.00000 -0.00007 -0.00002 -0.00010 3.14061 D98 -0.00231 0.00000 -0.00011 -0.00003 -0.00014 -0.00244 D99 -0.00212 -0.00000 0.00001 -0.00001 -0.00000 -0.00212 D100 3.13806 -0.00000 -0.00003 -0.00001 -0.00004 3.13801 D101 -3.13946 -0.00000 -0.00242 -0.00039 -0.00281 3.14091 D102 0.00557 -0.00001 -0.00574 -0.00094 -0.00668 -0.00111 D103 0.00164 -0.00000 -0.00256 -0.00041 -0.00297 -0.00132 D104 -3.13651 -0.00000 -0.00588 -0.00096 -0.00684 3.13984 D105 3.13990 0.00000 0.00197 0.00035 0.00231 -3.14098 D106 -0.00033 0.00000 0.00143 0.00023 0.00166 0.00133 D107 -0.00122 0.00000 0.00210 0.00036 0.00247 0.00125 D108 -3.14144 0.00000 0.00157 0.00025 0.00181 -3.13963 D109 -0.00093 -0.00000 0.00129 0.00017 0.00146 0.00053 D110 -3.14092 -0.00000 -0.00037 -0.00007 -0.00044 -3.14137 D111 3.13728 0.00000 0.00455 0.00071 0.00527 -3.14064 D112 -0.00271 0.00000 0.00289 0.00047 0.00336 0.00065 D113 0.00009 -0.00000 -0.00038 -0.00009 -0.00046 -0.00037 D114 -3.14079 -0.00000 -0.00092 -0.00018 -0.00109 3.14130 D115 3.14030 0.00000 0.00016 0.00003 0.00020 3.14049 D116 -0.00059 -0.00000 -0.00037 -0.00006 -0.00043 -0.00102 D117 -0.00022 0.00000 0.00048 0.00011 0.00059 0.00037 D118 -3.14135 0.00000 -0.00034 -0.00002 -0.00036 3.14148 D119 3.13977 0.00000 0.00214 0.00035 0.00249 -3.14092 D120 -0.00135 0.00000 0.00131 0.00022 0.00154 0.00019 D121 0.00064 -0.00000 -0.00093 -0.00015 -0.00109 -0.00045 D122 -3.14142 -0.00000 -0.00011 -0.00002 -0.00013 -3.14155 D123 3.14153 0.00000 -0.00040 -0.00006 -0.00046 3.14107 D124 -0.00053 0.00000 0.00043 0.00007 0.00049 -0.00004 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.194709 0.000006 NO RMS Displacement 0.029019 0.000004 NO Predicted change in Energy=-8.891056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749509 -1.720176 2.553555 2 9 0 -3.560907 -1.140342 1.727692 3 9 0 -7.003459 -1.083272 -1.435371 4 8 0 -0.866183 0.293940 -1.254014 5 7 0 -2.129737 2.030020 0.742421 6 7 0 1.549860 -1.021228 0.224813 7 7 0 -1.827876 2.738184 -0.366168 8 7 0 -3.502732 3.733199 0.764450 9 7 0 8.656265 0.924006 -1.672156 10 6 0 -1.554797 -0.209699 -0.138161 11 6 0 -0.885134 -1.564024 0.249357 12 6 0 -1.430730 0.794688 1.030253 13 6 0 -3.030983 -0.450698 -0.476554 14 6 0 -0.804098 -2.506310 -0.952872 15 6 0 0.478759 -1.388578 0.860251 16 6 0 -3.961748 -0.899527 0.461051 17 6 0 -3.511650 -0.228498 -1.768374 18 6 0 2.649502 -0.971019 1.051275 19 6 0 -5.297581 -1.119672 0.170704 20 6 0 -4.844091 -0.435572 -2.110905 21 6 0 -3.129198 2.634253 1.400769 22 6 0 2.400681 -1.319968 2.355724 23 6 0 -5.715752 -0.878093 -1.128974 24 6 0 3.945965 -0.567102 0.488941 25 6 0 -2.681573 3.747040 -0.310104 26 6 0 5.102909 -0.490429 1.278917 27 6 0 4.037631 -0.247171 -0.873409 28 6 0 6.314502 -0.108441 0.729004 29 6 0 5.244444 0.136470 -1.435088 30 6 0 6.392503 0.207885 -0.635060 31 6 0 7.640360 0.602668 -1.206942 32 1 0 -1.526507 -2.017217 1.011471 33 1 0 -0.373002 1.023230 1.184437 34 1 0 -1.847318 0.387974 1.951725 35 1 0 -0.148387 -2.088424 -1.718173 36 1 0 -1.795397 -2.664094 -1.385448 37 1 0 -0.405824 -3.475653 -0.642307 38 1 0 -1.066791 1.248223 -1.308457 39 1 0 -2.806740 0.109596 -2.519516 40 1 0 -5.983220 -1.467149 0.934252 41 1 0 -5.204828 -0.259946 -3.118042 42 1 0 -3.540747 2.249554 2.323633 43 1 0 3.083164 -1.367854 3.192111 44 1 0 -2.702413 4.515573 -1.070714 45 1 0 5.064274 -0.729993 2.336350 46 1 0 3.144121 -0.304190 -1.484614 47 1 0 7.202626 -0.052840 1.349290 48 1 0 5.303923 0.381494 -2.490246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426957 0.000000 3 F 8.742178 4.675402 0.000000 4 O 4.600511 4.267232 6.292516 0.000000 5 N 5.063026 3.615274 6.179686 2.931943 0.000000 6 N 2.559712 5.328487 8.713169 3.123116 4.808062 7 N 5.919854 4.736097 6.521762 2.772626 1.349662 8 N 7.142951 4.968161 6.347652 4.780595 2.187789 9 N 9.346931 12.848339 15.789623 9.552426 11.108163 10 C 3.851844 2.893438 5.668668 1.404623 2.474332 11 C 2.829447 3.086218 6.364222 2.390086 3.835270 12 C 3.660386 2.961152 6.376625 2.405688 1.448276 13 C 5.008518 2.369626 4.135220 2.417703 2.907250 14 C 3.914937 4.080599 6.378865 2.817080 5.020918 15 C 1.746580 4.139200 7.832411 3.018253 4.301738 16 C 5.219960 1.350201 3.589175 3.734747 3.466652 17 C 6.249931 3.613358 3.610299 2.745178 3.648927 18 C 2.535361 6.249431 9.968734 4.390275 5.651792 19 C 6.527317 2.332525 2.343250 4.864710 4.503626 20 C 7.395658 4.108295 2.353450 4.134030 4.646325 21 C 5.944268 3.813243 6.072362 4.200735 1.340687 22 C 1.710460 5.997268 10.142301 5.129065 5.860875 23 C 7.487971 3.587850 1.339465 4.990753 4.981841 24 C 3.976122 7.629957 11.129209 5.189996 6.612371 25 C 7.061395 5.367713 6.578513 4.013789 2.088178 26 C 4.699901 8.699741 12.421069 6.531541 7.677998 27 C 4.972482 8.080920 11.086953 4.948238 6.770002 28 C 6.074194 9.979274 13.527856 7.460329 8.710819 29 C 6.289742 9.442862 12.308489 6.115337 7.918688 30 C 6.762253 10.318463 13.481816 7.285536 8.823049 31 C 8.186621 11.709763 14.742320 8.512273 10.064400 32 H 2.765231 2.328233 6.070938 3.303013 4.100781 33 H 3.265086 3.890876 7.433956 2.592515 2.072468 34 H 3.398529 2.307018 6.342142 3.353837 2.058760 35 H 4.380581 4.941472 6.934142 2.531074 5.190554 36 H 4.783647 3.889793 5.442922 3.103333 5.164718 37 H 3.824922 4.585316 7.062664 3.846550 5.933109 38 H 5.198603 4.598267 6.379341 0.976660 2.438679 39 H 6.459955 4.491090 4.495637 2.324057 3.845334 40 H 6.929344 2.569815 2.608325 5.837295 5.207334 41 H 8.351850 5.192177 2.596983 4.754496 5.440891 42 H 5.849608 3.441940 6.101493 4.876195 2.130581 43 H 2.444961 6.807347 11.101105 6.174700 6.687366 44 H 7.995977 6.368474 7.069585 4.607334 3.129439 45 H 4.432249 8.656362 12.648354 7.007815 7.868422 46 H 4.903672 7.481675 10.177562 4.061216 6.182378 47 H 6.772960 10.824948 14.513062 8.485466 9.581211 48 H 7.113342 9.934395 12.439049 6.293341 8.272066 6 7 8 9 10 6 N 0.000000 7 N 5.088373 0.000000 8 N 6.958769 2.252442 0.000000 9 N 7.608116 10.719798 12.714946 0.000000 10 C 3.229430 2.969272 4.489499 10.387695 0.000000 11 C 2.494880 4.447092 5.931080 10.045935 1.559748 12 C 3.581926 2.425880 3.605370 10.443524 1.545761 13 C 4.669212 3.410076 4.389491 11.828400 1.533531 14 C 3.022173 5.375599 7.011654 10.088752 2.549848 15 C 1.298455 4.884142 6.487993 8.867510 2.553807 16 C 5.518011 4.297749 4.665286 12.926334 2.574555 17 C 5.497280 3.688154 4.702161 12.222753 2.547002 18 C 1.376507 5.984501 7.749963 6.862172 4.435143 19 C 6.848361 5.216333 5.208106 14.222608 3.864179 20 C 6.832363 4.713215 5.238852 13.575735 3.842160 21 C 6.053015 2.196886 1.323674 12.298982 3.596541 22 C 2.313855 6.462042 7.932020 7.771201 4.806034 23 C 7.392045 5.364225 5.454037 14.494740 4.329204 24 C 2.453022 6.707710 8.605323 5.392649 5.547916 25 C 6.397463 1.322774 1.352465 11.763132 4.117641 26 C 3.743934 7.820871 9.600040 4.830714 6.812632 27 C 2.827413 6.601046 8.682339 4.831297 5.640677 28 C 4.877418 8.694884 10.542179 3.509326 7.917581 29 C 4.212540 7.611125 9.710176 3.509549 6.930478 30 C 5.069644 8.605193 10.597271 2.590949 7.973760 31 C 6.463834 9.742424 11.741172 1.162646 9.292639 32 H 3.327890 4.960097 6.085538 10.933503 2.142330 33 H 2.966156 2.731685 4.161194 9.470883 2.160097 34 H 4.063113 3.300984 3.916702 11.124077 2.193263 35 H 2.792516 5.286280 7.162845 9.305845 2.829140 36 H 4.059888 5.497691 6.961495 11.054135 2.763634 37 H 3.255887 6.380459 7.971032 10.126156 3.498680 38 H 3.787900 1.920193 4.050414 9.735257 1.932169 39 H 5.271628 3.536179 4.939569 11.523097 2.709273 40 H 7.579541 6.053331 5.764137 15.060728 4.726753 41 H 7.574961 5.288232 5.823752 13.986502 4.712212 42 H 6.404478 3.226099 2.152602 12.903120 4.006539 43 H 3.357980 7.323880 8.676884 7.744234 5.826038 44 H 7.100448 2.102453 2.149523 11.928145 4.951249 45 H 4.110293 8.175181 9.786958 5.630829 7.085619 46 H 2.444986 5.935294 8.095644 5.650431 4.888936 47 H 5.844313 9.606383 11.370173 3.492339 8.884232 48 H 4.840678 7.805655 9.969160 3.493106 7.274878 11 12 13 14 15 11 C 0.000000 12 C 2.543815 0.000000 13 C 2.524105 2.526314 0.000000 14 C 1.529648 3.901543 3.067806 0.000000 15 C 1.504718 2.905460 3.871040 2.486455 0.000000 16 C 3.154667 3.098453 1.395305 3.814667 4.485157 17 C 3.571197 3.634480 1.396142 3.631020 4.917196 18 C 3.672653 4.445948 5.905328 4.277976 2.218777 19 C 4.435461 4.399561 2.450293 4.834933 5.823563 20 C 4.745269 4.799109 2.441044 4.685140 6.169986 21 C 4.897663 2.531023 3.612604 6.113191 5.430717 22 C 3.910617 4.572565 6.187116 4.756556 2.436172 23 C 5.070026 5.081522 2.795765 5.177494 6.526069 24 C 4.938702 5.572821 7.044398 5.329396 3.582488 25 C 5.634500 3.475276 4.215542 6.560674 6.142638 26 C 6.170029 6.663467 8.321265 6.628528 4.729135 27 C 5.218077 5.883228 7.082671 5.343442 4.119947 28 C 7.360948 7.803525 9.429136 7.697594 5.975942 29 C 6.580332 7.146265 8.351422 6.618284 5.505099 30 C 7.542272 8.020011 9.447801 7.697982 6.305317 31 C 8.916244 9.344869 10.748051 9.002175 7.715366 32 H 1.094331 2.813599 2.632802 2.149355 2.106928 33 H 2.798310 1.093066 3.463556 4.148685 2.578258 34 H 2.762996 1.089987 2.828599 4.231060 3.123793 35 H 2.165403 4.184565 3.540216 1.090996 2.744334 36 H 2.170558 4.234592 2.692932 1.093019 3.441205 37 H 2.163129 4.699330 4.008652 1.093023 2.719567 38 H 3.220019 2.409919 2.726985 3.780472 3.747632 39 H 3.763008 3.868283 2.130237 3.648001 4.945892 40 H 5.144798 5.084319 3.426260 5.609314 6.462881 41 H 5.630252 5.706524 3.426287 5.394491 7.028782 42 H 5.089035 2.870826 3.923298 6.390851 5.615507 43 H 4.944257 5.452106 7.189094 5.795496 3.495844 44 H 6.481249 4.458276 5.012467 7.274910 6.979074 45 H 6.359764 6.798206 8.574591 6.957878 4.862052 46 H 4.563851 5.334918 6.258559 4.551980 3.711933 47 H 8.300928 8.680721 10.402824 8.684878 6.872681 48 H 7.042364 7.610531 8.614996 6.928986 6.135242 16 17 18 19 20 16 C 0.000000 17 C 2.371329 0.000000 18 C 6.637929 6.816271 0.000000 19 C 1.384635 2.782762 7.997101 0.000000 20 C 2.758395 1.391261 8.151075 2.424744 0.000000 21 C 3.750175 4.287782 6.820081 4.506317 4.969562 22 C 6.651847 7.290757 1.373049 8.004852 8.556849 23 C 2.367523 2.385136 8.645206 1.386503 1.385570 24 C 7.914747 7.799112 1.469757 9.265514 9.167421 25 C 4.880995 4.315145 7.248020 5.546130 5.041192 26 C 9.110668 9.141400 2.510377 10.478275 10.508887 27 C 8.136119 7.602168 2.480981 9.433854 8.969498 28 C 10.310138 10.139259 3.778906 11.669394 11.518954 29 C 9.456353 8.770032 3.760619 10.737353 10.127315 30 C 10.470833 9.978330 4.271252 11.792782 11.351353 31 C 11.817263 11.197024 5.699535 13.124582 12.560120 32 H 2.735433 3.855884 4.305248 3.966544 4.822572 33 H 4.135140 4.487430 3.623574 5.465451 5.742650 34 H 2.889737 4.121792 4.783206 4.165254 5.115060 35 H 4.550189 3.843616 4.092263 5.569608 4.993576 36 H 3.349080 3.004045 5.344272 4.131845 3.845404 37 H 4.527519 4.632300 4.298421 5.490075 5.576477 38 H 4.015565 2.893019 4.929930 5.068967 4.212729 39 H 3.352037 1.084168 6.609754 3.866868 2.148249 40 H 2.152316 3.866149 8.647759 1.083443 3.410975 41 H 3.842423 2.165513 8.920724 3.400527 1.084112 42 H 3.682821 4.783943 7.092966 4.367294 5.345441 43 H 7.570258 8.330433 2.220072 8.912204 9.582928 44 H 5.766761 4.862900 7.952894 6.327084 5.493871 45 H 9.220334 9.520857 2.746022 10.592917 10.864643 46 H 7.391442 6.662247 2.668341 8.641031 8.013803 47 H 11.231612 11.160036 4.654332 12.600887 12.539651 48 H 9.808355 8.866088 4.627917 11.032952 10.187919 21 22 23 24 25 21 C 0.000000 22 C 6.864937 0.000000 23 C 5.042463 8.843916 0.000000 24 C 7.819082 2.537635 9.801181 0.000000 25 C 2.089438 7.655750 5.591837 7.948242 0.000000 26 C 8.806024 3.024844 11.090159 1.403017 9.004403 27 C 8.052200 3.775950 9.777109 1.402411 7.837010 28 C 9.856831 4.408176 12.197191 2.424452 9.842451 29 C 9.186887 4.957666 11.011310 2.425479 8.782001 30 C 10.034672 5.216681 12.166887 2.801701 9.745258 31 C 11.265472 6.621431 13.438171 4.230003 10.827450 32 H 4.935215 4.209035 4.840339 5.685405 6.025562 33 H 3.199814 3.815207 6.124694 4.654712 3.870697 34 H 2.644341 4.596278 5.104744 6.050953 4.134631 35 H 6.396618 4.866715 5.727793 4.893822 6.515545 36 H 6.133067 5.780148 4.315642 6.393274 6.560817 37 H 6.994418 4.638064 5.931231 5.355134 7.580019 38 H 3.676208 5.660847 5.115298 5.626169 3.138202 39 H 4.674025 7.275222 3.372164 7.423460 4.257719 40 H 5.018424 8.504825 2.162274 9.979836 6.295798 41 H 5.753632 9.430245 2.144654 9.840817 5.505204 42 H 1.081223 6.931312 5.141335 8.206735 3.149161 43 H 7.603894 1.080564 9.814915 2.948348 8.465213 44 H 3.135242 8.475587 6.178611 8.512757 1.081483 45 H 8.906539 2.728217 11.324281 2.165656 9.329827 46 H 7.504293 4.041374 8.885561 2.146392 7.192402 47 H 10.675659 5.067267 13.179808 3.407419 10.718678 48 H 9.556801 5.899764 11.174652 3.408730 8.935774 26 27 28 29 30 26 C 0.000000 27 C 2.413814 0.000000 28 C 1.384297 2.787672 0.000000 29 C 2.789060 1.385302 2.426582 0.000000 30 C 2.411224 2.410250 1.402432 1.401137 0.000000 31 C 3.716586 3.716601 2.451828 2.451490 1.428303 32 H 6.808213 6.135590 8.074939 7.514639 8.388853 33 H 5.682049 5.030142 6.797853 6.261306 7.053184 34 H 7.037749 6.558766 8.267816 7.863004 8.638201 35 H 6.253978 4.650440 7.188738 5.840627 7.016367 36 H 7.707806 6.334660 8.762005 7.576608 8.709366 37 H 6.553533 5.497345 7.640772 6.752886 7.732125 38 H 6.912497 5.336722 7.776585 6.409659 7.561537 39 H 8.794922 7.048572 9.684910 8.123932 9.390788 40 H 11.134408 10.255411 12.374255 11.586450 12.586779 41 H 11.208737 9.511130 12.145686 10.591353 11.869378 42 H 9.127526 8.595727 10.258115 9.786352 10.563698 43 H 2.917114 4.323817 4.253770 5.324011 5.299236 44 H 9.565765 8.255352 10.291999 9.080850 10.072907 45 H 1.084919 3.404360 2.129075 3.873883 3.387194 46 H 3.392438 1.084059 3.871659 2.146623 3.396461 47 H 2.145985 3.872383 1.084717 3.409264 2.159148 48 H 3.873919 2.147761 3.409527 1.084865 2.157977 31 32 33 34 35 31 C 0.000000 32 H 9.788595 0.000000 33 H 8.373143 3.256503 0.000000 34 H 10.001964 2.602295 1.779294 0.000000 35 H 8.256386 3.058634 4.261219 4.742053 0.000000 36 H 9.986846 2.497193 4.714221 4.522669 1.776160 37 H 9.038395 2.473448 4.855720 4.871808 1.774307 38 H 8.731639 4.031936 2.597400 3.460930 3.484904 39 H 10.540771 4.316271 4.525161 4.581482 3.541226 40 H 13.945278 4.491195 6.143219 4.645689 6.439459 41 H 13.015193 5.802665 6.595787 6.115162 5.556128 42 H 11.840369 4.897374 3.582771 2.543915 6.830986 43 H 6.633449 5.140616 4.657587 5.378768 5.922249 44 H 11.059038 6.956694 4.765325 5.186849 7.110206 45 H 4.578987 6.844753 5.827920 7.011981 6.742131 46 H 4.595177 5.565938 4.610426 6.099342 3.752153 47 H 2.675000 8.953807 7.653446 9.080679 8.221334 48 H 2.674831 8.041804 6.792834 8.418514 6.035253 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.980330 4.816186 0.000000 39 H 3.162638 4.705563 2.406358 0.000000 40 H 4.934729 6.134084 6.047667 4.950219 0.000000 41 H 4.517303 6.284940 4.761567 2.499124 4.299340 42 H 6.399021 7.169557 4.507238 5.345492 4.659393 43 H 6.814297 5.596303 6.657410 8.336457 9.343828 44 H 7.243573 8.325716 3.661605 4.639240 7.111720 45 H 8.040374 6.806836 7.401886 9.286399 11.160484 46 H 5.475201 4.834229 4.491414 6.054336 9.513766 47 H 9.760219 8.577332 8.782918 10.732262 13.267972 48 H 7.803623 7.133980 6.537113 8.115272 11.939191 41 42 43 44 45 41 H 0.000000 42 H 6.219211 0.000000 43 H 10.475509 7.597111 0.000000 44 H 5.767080 4.166442 9.287588 0.000000 45 H 11.637258 9.106275 2.250330 9.972234 0.000000 46 H 8.507349 8.106283 4.796546 7.588371 4.297449 47 H 13.188816 11.030432 4.700555 11.173030 2.450587 48 H 10.547010 10.241644 6.346744 9.121792 4.958716 46 47 48 46 H 0.000000 47 H 4.956375 0.000000 48 H 2.479153 4.305318 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758284 0.0623786 0.0596513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3599830282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000095 -0.001460 0.000564 Rot= 0.999999 -0.000999 -0.000095 0.000150 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1576 401. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2307 1790. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75126894 A.U. after 9 cycles NFock= 9 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 0.000053489 -0.000000415 0.000118579 2 9 0.000004499 -0.000008252 0.000025393 3 9 0.000072784 0.000011757 0.000011050 4 8 -0.000037132 0.000054076 0.000068014 5 7 0.000179937 0.000048655 -0.000047754 6 7 -0.000058040 0.000006646 -0.000108305 7 7 -0.000075902 -0.000107796 -0.000067403 8 7 -0.000074177 0.000048371 0.000092082 9 7 0.000070325 0.000025340 -0.000045330 10 6 -0.000058170 0.000105234 -0.000107530 11 6 0.000017273 -0.000085818 0.000010252 12 6 -0.000006433 0.000017039 0.000097964 13 6 0.000050945 -0.000025008 0.000154417 14 6 0.000003222 0.000027472 0.000019337 15 6 -0.000036356 -0.000018599 -0.000082787 16 6 -0.000022024 0.000022483 -0.000123882 17 6 -0.000048764 -0.000007233 -0.000056051 18 6 0.000031500 -0.000012053 0.000057142 19 6 0.000053932 -0.000009172 0.000044960 20 6 0.000088589 0.000033122 -0.000015469 21 6 -0.000153903 -0.000008992 -0.000025007 22 6 0.000029856 0.000019823 -0.000049998 23 6 -0.000143018 -0.000032195 -0.000001090 24 6 0.000012565 0.000016582 0.000018335 25 6 0.000115247 -0.000023524 0.000033572 26 6 -0.000052100 -0.000058545 0.000078048 27 6 0.000005408 -0.000005835 0.000017769 28 6 0.000125333 0.000043670 -0.000039672 29 6 -0.000039843 0.000013947 -0.000089496 30 6 -0.000020156 -0.000013576 0.000033666 31 6 -0.000087763 -0.000034761 0.000076182 32 1 -0.000022060 0.000029186 -0.000023175 33 1 0.000001209 -0.000015153 -0.000020461 34 1 0.000020325 0.000019983 -0.000014598 35 1 0.000008329 -0.000004003 -0.000013299 36 1 0.000011053 -0.000002892 -0.000002297 37 1 0.000001019 0.000007257 0.000003862 38 1 0.000011447 -0.000054422 0.000012677 39 1 -0.000017897 0.000004278 -0.000010995 40 1 -0.000015315 0.000001311 -0.000012019 41 1 -0.000005578 0.000001775 -0.000004527 42 1 0.000027486 -0.000030041 -0.000010113 43 1 0.000076965 0.000020946 0.000008199 44 1 0.000003956 -0.000006188 0.000008476 45 1 -0.000123354 -0.000031648 -0.000016176 46 1 0.000023539 0.000016651 -0.000009832 47 1 -0.000005535 0.000001416 -0.000008919 48 1 0.000003286 -0.000000899 0.000016209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179937 RMS 0.000053285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286866 RMS 0.000045745 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.66D-06 DEPred=-8.89D-07 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.06D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00051 0.00371 0.00516 0.00669 Eigenvalues --- 0.00806 0.00996 0.01259 0.01377 0.01509 Eigenvalues --- 0.01730 0.01806 0.01902 0.01991 0.02064 Eigenvalues --- 0.02074 0.02135 0.02142 0.02176 0.02181 Eigenvalues --- 0.02183 0.02186 0.02206 0.02213 0.02216 Eigenvalues --- 0.02239 0.02248 0.02270 0.02278 0.02286 Eigenvalues --- 0.02416 0.02495 0.02517 0.02838 0.03904 Eigenvalues --- 0.04734 0.04912 0.04928 0.05319 0.05607 Eigenvalues --- 0.05679 0.05758 0.05901 0.06400 0.06635 Eigenvalues --- 0.06967 0.08129 0.09080 0.09409 0.12728 Eigenvalues --- 0.14784 0.15270 0.15982 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16026 Eigenvalues --- 0.16084 0.16262 0.16371 0.16838 0.16949 Eigenvalues --- 0.17930 0.18551 0.20517 0.21978 0.22245 Eigenvalues --- 0.22531 0.22731 0.23476 0.23885 0.24086 Eigenvalues --- 0.24226 0.24883 0.24964 0.24995 0.25018 Eigenvalues --- 0.25215 0.25440 0.26081 0.26190 0.26896 Eigenvalues --- 0.27703 0.28493 0.28648 0.29535 0.31898 Eigenvalues --- 0.32250 0.33154 0.34424 0.34467 0.34501 Eigenvalues --- 0.34529 0.34626 0.34830 0.35087 0.35373 Eigenvalues --- 0.35406 0.35423 0.35475 0.35488 0.35554 Eigenvalues --- 0.35621 0.35699 0.35867 0.36012 0.37003 Eigenvalues --- 0.38721 0.41282 0.41863 0.42510 0.42755 Eigenvalues --- 0.43318 0.43661 0.45382 0.45564 0.46493 Eigenvalues --- 0.46848 0.47201 0.47485 0.47629 0.47759 Eigenvalues --- 0.48475 0.48851 0.49336 0.52230 0.52658 Eigenvalues --- 0.53442 0.55449 0.57331 0.61651 0.62444 Eigenvalues --- 0.64707 0.94952 1.29880 Eigenvalue 1 is 3.16D-05 Eigenvector: D15 D14 D13 D12 D11 1 -0.40174 -0.39917 -0.38993 -0.23404 -0.23147 D10 D5 D65 D67 D6 1 -0.22224 0.19594 0.19050 0.18699 0.18478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.75611219D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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=T Rises=F RFO-DIIS coefs: 0.14513 -0.77761 1.63247 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04506901 RMS(Int)= 0.00097384 Iteration 2 RMS(Cart)= 0.00166360 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30056 0.00014 0.00078 -0.00010 0.00067 3.30123 R2 3.23230 -0.00002 0.00008 0.00006 0.00014 3.23244 R3 2.55151 0.00003 0.00015 -0.00003 0.00013 2.55164 R4 2.53122 -0.00007 -0.00015 -0.00002 -0.00016 2.53106 R5 2.65435 -0.00008 -0.00021 0.00005 -0.00016 2.65419 R6 1.84562 -0.00006 -0.00015 0.00001 -0.00014 1.84549 R7 2.55049 -0.00007 -0.00017 0.00002 -0.00015 2.55034 R8 2.73684 -0.00007 -0.00012 -0.00003 -0.00014 2.73670 R9 2.53353 0.00007 0.00013 0.00002 0.00015 2.53368 R10 2.45372 0.00005 -0.00001 0.00004 0.00003 2.45376 R11 2.60122 0.00008 -0.00002 -0.00005 -0.00007 2.60115 R12 2.49968 -0.00001 -0.00008 0.00003 -0.00005 2.49963 R13 2.50138 -0.00002 -0.00000 -0.00002 -0.00002 2.50136 R14 2.55579 0.00009 0.00026 -0.00004 0.00022 2.55601 R15 2.19708 0.00009 0.00005 -0.00000 0.00005 2.19713 R16 2.94750 0.00005 0.00024 -0.00001 0.00023 2.94773 R17 2.92106 -0.00002 -0.00000 0.00005 0.00005 2.92111 R18 2.89795 -0.00002 -0.00025 0.00004 -0.00021 2.89774 R19 2.89062 -0.00003 -0.00013 0.00002 -0.00010 2.89051 R20 2.84351 0.00000 -0.00008 0.00002 -0.00006 2.84344 R21 2.06799 -0.00001 -0.00000 -0.00000 -0.00000 2.06798 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00001 2.06559 R23 2.05978 -0.00003 -0.00005 -0.00001 -0.00006 2.05971 R24 2.63674 -0.00004 -0.00028 0.00006 -0.00022 2.63653 R25 2.63833 0.00007 0.00026 -0.00004 0.00022 2.63855 R26 2.06168 0.00001 0.00003 -0.00000 0.00003 2.06171 R27 2.06551 -0.00001 -0.00002 -0.00001 -0.00003 2.06547 R28 2.06551 -0.00000 0.00002 -0.00001 0.00001 2.06552 R29 2.61658 -0.00001 0.00009 -0.00005 0.00004 2.61662 R30 2.62910 -0.00004 -0.00018 0.00003 -0.00015 2.62895 R31 2.04878 -0.00000 -0.00002 0.00000 -0.00002 2.04876 R32 2.59469 -0.00009 -0.00022 0.00001 -0.00021 2.59447 R33 2.77744 -0.00010 -0.00044 0.00002 -0.00042 2.77702 R34 2.62011 0.00002 -0.00008 0.00005 -0.00003 2.62008 R35 2.04741 0.00000 -0.00001 0.00001 -0.00001 2.04740 R36 2.61835 0.00004 0.00021 -0.00004 0.00017 2.61852 R37 2.04868 0.00001 0.00001 0.00001 0.00001 2.04869 R38 2.04322 -0.00001 -0.00002 -0.00001 -0.00002 2.04319 R39 2.04197 0.00005 0.00024 0.00001 0.00025 2.04222 R40 2.65132 -0.00009 -0.00027 -0.00002 -0.00029 2.65103 R41 2.65017 0.00000 -0.00013 0.00002 -0.00011 2.65006 R42 2.04371 -0.00001 -0.00001 -0.00000 -0.00001 2.04369 R43 2.61594 0.00008 0.00021 -0.00002 0.00019 2.61614 R44 2.05020 -0.00000 -0.00004 0.00000 -0.00004 2.05016 R45 2.61784 -0.00001 0.00002 -0.00001 0.00000 2.61785 R46 2.04857 -0.00002 0.00014 -0.00001 0.00013 2.04871 R47 2.65021 -0.00001 -0.00008 0.00003 -0.00005 2.65016 R48 2.04982 -0.00001 -0.00002 0.00001 -0.00001 2.04980 R49 2.64777 0.00006 0.00019 0.00001 0.00020 2.64796 R50 2.05010 -0.00002 -0.00004 0.00001 -0.00003 2.05007 R51 2.69910 -0.00003 0.00004 -0.00002 0.00003 2.69913 A1 1.56389 -0.00001 -0.00007 0.00002 -0.00005 1.56384 A2 1.86913 -0.00001 0.00019 -0.00012 0.00007 1.86920 A3 2.09768 0.00001 -0.00007 0.00003 -0.00003 2.09765 A4 1.91092 0.00004 0.00008 -0.00000 0.00008 1.91100 A5 2.27396 -0.00005 -0.00007 -0.00005 -0.00011 2.27385 A6 1.95571 -0.00008 -0.00018 -0.00005 -0.00023 1.95548 A7 1.79366 -0.00004 -0.00002 -0.00004 -0.00006 1.79359 A8 1.79169 -0.00007 -0.00013 -0.00002 -0.00015 1.79154 A9 1.87363 0.00003 0.00017 -0.00004 0.00014 1.87376 A10 1.90515 -0.00002 -0.00011 -0.00009 -0.00019 1.90495 A11 1.93154 -0.00001 -0.00000 0.00002 0.00001 1.93155 A12 1.91977 -0.00002 -0.00022 0.00002 -0.00020 1.91957 A13 1.90885 -0.00002 -0.00019 0.00002 -0.00017 1.90868 A14 1.92428 0.00004 0.00034 0.00006 0.00040 1.92468 A15 1.94160 0.00005 0.00015 0.00002 0.00017 1.94176 A16 1.97011 0.00001 -0.00041 -0.00004 -0.00045 1.96966 A17 1.85561 -0.00004 -0.00018 -0.00002 -0.00020 1.85541 A18 1.92079 -0.00006 -0.00041 0.00001 -0.00041 1.92038 A19 1.90000 0.00001 0.00017 0.00005 0.00022 1.90022 A20 1.87212 0.00003 0.00073 -0.00001 0.00072 1.87284 A21 1.94472 -0.00009 -0.00041 0.00001 -0.00040 1.94431 A22 1.89308 0.00004 0.00002 0.00005 0.00007 1.89315 A23 1.87740 0.00002 0.00022 -0.00004 0.00018 1.87758 A24 1.89668 -0.00000 -0.00017 -0.00009 -0.00025 1.89643 A25 1.94539 0.00004 0.00035 0.00006 0.00040 1.94579 A26 1.90562 -0.00001 -0.00000 0.00002 0.00001 1.90564 A27 2.14647 0.00007 0.00037 -0.00005 0.00031 2.14678 A28 2.10665 -0.00003 -0.00018 0.00003 -0.00015 2.10649 A29 2.03007 -0.00003 -0.00019 0.00003 -0.00016 2.02990 A30 1.92539 0.00002 0.00001 -0.00003 -0.00002 1.92537 A31 1.93043 0.00001 0.00030 -0.00003 0.00027 1.93069 A32 1.92016 -0.00002 -0.00013 -0.00001 -0.00014 1.92002 A33 1.89945 -0.00001 0.00006 0.00001 0.00008 1.89952 A34 1.89653 -0.00000 -0.00019 0.00004 -0.00015 1.89638 A35 1.89114 0.00000 -0.00007 0.00002 -0.00005 1.89110 A36 1.98263 -0.00000 -0.00006 0.00003 -0.00003 1.98260 A37 2.10828 0.00005 0.00077 0.00005 0.00082 2.10910 A38 2.19199 -0.00005 -0.00073 -0.00008 -0.00081 2.19118 A39 2.08257 -0.00001 -0.00012 0.00000 -0.00011 2.08245 A40 2.04291 -0.00002 -0.00011 0.00003 -0.00007 2.04284 A41 2.15771 0.00004 0.00023 -0.00004 0.00019 2.15790 A42 2.13394 0.00001 0.00004 -0.00000 0.00004 2.13398 A43 2.05651 0.00001 0.00015 -0.00002 0.00012 2.05664 A44 2.09271 -0.00003 -0.00019 0.00002 -0.00016 2.09254 A45 2.00024 0.00009 0.00043 0.00007 0.00049 2.00074 A46 2.07714 0.00020 0.00013 0.00007 0.00020 2.07733 A47 2.20580 -0.00029 -0.00056 -0.00013 -0.00069 2.20511 A48 2.04860 0.00000 -0.00002 0.00001 -0.00000 2.04860 A49 2.11034 0.00002 0.00003 0.00005 0.00008 2.11042 A50 2.12425 -0.00002 -0.00002 -0.00006 -0.00008 2.12417 A51 2.06639 0.00001 0.00009 -0.00001 0.00008 2.06647 A52 2.12150 0.00000 -0.00002 0.00001 -0.00001 2.12149 A53 2.09529 -0.00001 -0.00007 0.00001 -0.00007 2.09522 A54 1.92675 0.00001 -0.00001 0.00001 0.00001 1.92676 A55 2.14425 -0.00004 -0.00034 0.00004 -0.00029 2.14395 A56 2.21217 0.00004 0.00034 -0.00006 0.00028 2.21245 A57 1.92227 0.00001 -0.00010 -0.00007 -0.00017 1.92210 A58 2.10576 0.00006 0.00098 0.00009 0.00107 2.10684 A59 2.25514 -0.00006 -0.00087 -0.00002 -0.00088 2.25425 A60 2.06881 0.00002 0.00018 -0.00004 0.00014 2.06895 A61 2.08473 0.00001 -0.00003 0.00003 -0.00000 2.08472 A62 2.12965 -0.00003 -0.00015 0.00001 -0.00014 2.12951 A63 2.12583 -0.00028 -0.00082 -0.00010 -0.00093 2.12491 A64 2.08521 0.00021 0.00020 0.00006 0.00026 2.08547 A65 2.07214 0.00008 0.00062 0.00005 0.00067 2.07281 A66 2.00173 0.00006 0.00008 0.00004 0.00012 2.00185 A67 2.12305 -0.00003 0.00002 -0.00006 -0.00004 2.12302 A68 2.15839 -0.00002 -0.00010 0.00002 -0.00008 2.15830 A69 2.10963 -0.00001 -0.00019 -0.00001 -0.00020 2.10943 A70 2.10291 -0.00013 -0.00126 -0.00008 -0.00134 2.10157 A71 2.07064 0.00014 0.00144 0.00009 0.00153 2.07216 A72 2.11063 -0.00003 -0.00035 -0.00004 -0.00039 2.11024 A73 2.07354 0.00004 0.00011 0.00002 0.00014 2.07368 A74 2.09901 -0.00001 0.00023 0.00002 0.00026 2.09927 A75 2.09128 -0.00006 -0.00034 -0.00002 -0.00036 2.09092 A76 2.09855 0.00003 0.00027 0.00003 0.00030 2.09885 A77 2.09335 0.00002 0.00007 -0.00001 0.00006 2.09341 A78 2.09025 -0.00003 -0.00019 0.00001 -0.00018 2.09007 A79 2.09979 0.00002 0.00034 -0.00001 0.00033 2.10011 A80 2.09314 0.00001 -0.00015 0.00000 -0.00014 2.09300 A81 2.09243 0.00005 0.00045 0.00001 0.00047 2.09290 A82 2.09483 -0.00004 -0.00024 -0.00001 -0.00025 2.09458 A83 2.09593 -0.00001 -0.00022 -0.00000 -0.00022 2.09571 A84 3.14130 0.00003 -0.00001 0.00013 0.00011 3.14142 A85 3.14157 0.00000 -0.00024 0.00009 -0.00016 3.14142 D1 0.00720 -0.00001 -0.00056 0.00006 -0.00050 0.00671 D2 3.12455 -0.00001 -0.00140 -0.00001 -0.00141 3.12314 D3 -0.00351 -0.00000 -0.00064 -0.00010 -0.00074 -0.00425 D4 -3.13957 0.00000 -0.00866 0.00005 -0.00861 3.13500 D5 -2.81051 0.00001 0.00115 -0.00087 0.00028 -2.81023 D6 -0.73017 -0.00002 0.00093 -0.00092 0.00001 -0.73016 D7 1.39067 0.00002 0.00128 -0.00089 0.00039 1.39106 D8 3.10625 0.00003 0.00002 -0.00057 -0.00054 3.10571 D9 -0.00120 0.00006 0.00144 -0.00018 0.00126 0.00007 D10 -0.98381 0.00002 -0.00096 0.00008 -0.00088 -0.98469 D11 1.10322 -0.00000 -0.00141 0.00001 -0.00140 1.10182 D12 -3.12089 0.00002 -0.00128 0.00003 -0.00125 -3.12214 D13 2.11558 -0.00001 -0.00271 -0.00040 -0.00311 2.11247 D14 -2.08058 -0.00004 -0.00315 -0.00047 -0.00362 -2.08420 D15 -0.02150 -0.00001 -0.00303 -0.00045 -0.00348 -0.02498 D16 -0.00398 -0.00006 -0.00133 0.00009 -0.00124 -0.00523 D17 -3.13890 -0.00002 -0.00074 0.00017 -0.00057 -3.13946 D18 -3.10688 -0.00003 0.00027 0.00053 0.00080 -3.10608 D19 0.04139 0.00001 0.00086 0.00061 0.00148 0.04287 D20 -0.00872 0.00001 0.00160 -0.00001 0.00159 -0.00713 D21 -3.12471 0.00001 0.00246 0.00007 0.00253 -3.12218 D22 0.00602 -0.00001 -0.00214 -0.00007 -0.00221 0.00381 D23 -3.13788 -0.00002 0.00246 -0.00005 0.00241 -3.13547 D24 0.00608 -0.00005 -0.00113 0.00021 -0.00092 0.00516 D25 -3.14080 -0.00002 -0.00041 -0.00000 -0.00041 -3.14121 D26 0.00714 0.00003 0.00059 0.00003 0.00063 0.00777 D27 -3.14145 -0.00001 -0.00004 -0.00005 -0.00008 -3.14154 D28 -0.00840 0.00002 0.00036 -0.00016 0.00021 -0.00819 D29 3.13861 -0.00002 -0.00037 0.00006 -0.00031 3.13830 D30 -0.92201 -0.00000 -0.00277 -0.00006 -0.00283 -0.92484 D31 1.24724 -0.00004 -0.00351 -0.00007 -0.00357 1.24367 D32 -2.98806 -0.00001 -0.00296 -0.00011 -0.00307 -2.99112 D33 -2.99294 0.00002 -0.00262 0.00006 -0.00257 -2.99550 D34 -0.82368 -0.00001 -0.00336 0.00005 -0.00331 -0.82699 D35 1.22420 0.00001 -0.00281 0.00001 -0.00280 1.22140 D36 1.17449 -0.00000 -0.00278 -0.00005 -0.00283 1.17166 D37 -2.93945 -0.00004 -0.00352 -0.00005 -0.00357 -2.94302 D38 -0.89156 -0.00001 -0.00297 -0.00010 -0.00306 -0.89463 D39 1.16519 0.00000 0.00056 0.00033 0.00089 1.16608 D40 -0.91970 0.00001 0.00089 0.00032 0.00122 -0.91848 D41 -3.02053 -0.00000 0.00079 0.00033 0.00112 -3.01942 D42 -3.06654 0.00001 0.00058 0.00025 0.00082 -3.06572 D43 1.13175 0.00002 0.00091 0.00024 0.00115 1.13291 D44 -0.96908 0.00000 0.00081 0.00024 0.00105 -0.96803 D45 -0.96004 0.00000 0.00041 0.00033 0.00074 -0.95930 D46 -3.04493 0.00000 0.00075 0.00032 0.00107 -3.04386 D47 1.13742 -0.00001 0.00065 0.00032 0.00097 1.13839 D48 -3.09643 0.00000 0.00027 0.00024 0.00051 -3.09592 D49 0.04841 0.00001 0.00107 0.00027 0.00133 0.04974 D50 1.12612 -0.00002 0.00018 0.00026 0.00044 1.12656 D51 -2.01223 -0.00001 0.00097 0.00029 0.00126 -2.01096 D52 -0.98690 -0.00000 0.00036 0.00018 0.00054 -0.98636 D53 2.15793 0.00000 0.00115 0.00021 0.00136 2.15929 D54 1.12783 0.00001 -0.00192 0.00033 -0.00160 1.12623 D55 -0.97455 0.00000 -0.00220 0.00035 -0.00186 -0.97641 D56 -3.06321 0.00001 -0.00223 0.00035 -0.00188 -3.06509 D57 -1.06904 0.00001 -0.00119 0.00036 -0.00084 -1.06988 D58 3.11176 -0.00000 -0.00147 0.00038 -0.00110 3.11066 D59 1.02311 0.00000 -0.00150 0.00038 -0.00112 1.02199 D60 -3.11622 -0.00001 -0.00194 0.00033 -0.00161 -3.11783 D61 1.06458 -0.00001 -0.00222 0.00035 -0.00187 1.06271 D62 -1.02408 -0.00001 -0.00225 0.00036 -0.00189 -1.02597 D63 1.92329 -0.00003 -0.00114 -0.00023 -0.00137 1.92192 D64 -1.24563 -0.00003 -0.00207 -0.00031 -0.00239 -1.24801 D65 -2.17928 -0.00001 -0.00156 -0.00023 -0.00179 -2.18108 D66 0.93499 -0.00001 -0.00249 -0.00031 -0.00281 0.93218 D67 -0.11484 -0.00001 -0.00115 -0.00018 -0.00133 -0.11617 D68 2.99943 -0.00001 -0.00209 -0.00026 -0.00235 2.99708 D69 -0.00261 0.00001 0.00100 -0.00002 0.00098 -0.00164 D70 3.13992 0.00001 0.00093 -0.00001 0.00092 3.14084 D71 3.13587 -0.00000 0.00024 -0.00005 0.00019 3.13606 D72 -0.00478 0.00000 0.00017 -0.00004 0.00013 -0.00465 D73 -3.14077 -0.00001 -0.00083 0.00000 -0.00083 3.14158 D74 0.00913 -0.00001 -0.00082 0.00001 -0.00081 0.00832 D75 0.00385 0.00000 -0.00009 0.00003 -0.00006 0.00379 D76 -3.12943 0.00000 -0.00008 0.00004 -0.00004 -3.12947 D77 -3.13852 0.00000 -0.00012 0.00003 -0.00009 -3.13862 D78 0.00299 0.00000 -0.00002 0.00001 -0.00001 0.00298 D79 0.00215 -0.00000 -0.00006 0.00002 -0.00004 0.00211 D80 -3.13952 -0.00000 0.00005 -0.00000 0.00004 -3.13948 D81 -0.00044 -0.00000 -0.00009 -0.00000 -0.00009 -0.00053 D82 -3.14088 0.00000 0.00006 0.00000 0.00006 -3.14081 D83 3.13268 -0.00000 -0.00010 -0.00001 -0.00011 3.13257 D84 -0.00776 0.00000 0.00004 -0.00000 0.00004 -0.00772 D85 -0.00051 0.00001 0.00168 0.00012 0.00180 0.00129 D86 3.13494 0.00001 0.01058 -0.00004 0.01054 -3.13771 D87 -3.13959 0.00001 -0.00331 0.00010 -0.00322 3.14038 D88 -0.00414 0.00001 0.00559 -0.00006 0.00552 0.00138 D89 3.13678 0.00003 0.07936 0.00002 0.07938 -3.06702 D90 -0.00416 0.00002 0.07911 -0.00002 0.07909 0.07493 D91 -0.00742 0.00002 0.08456 0.00004 0.08459 0.07718 D92 3.13483 0.00001 0.08430 -0.00000 0.08430 -3.06406 D93 -3.14141 -0.00000 -0.00007 -0.00000 -0.00008 -3.14149 D94 0.00163 -0.00000 -0.00014 0.00002 -0.00012 0.00150 D95 0.00026 -0.00000 -0.00018 0.00002 -0.00016 0.00010 D96 -3.13989 -0.00000 -0.00024 0.00004 -0.00021 -3.14009 D97 3.14061 0.00000 0.00014 -0.00000 0.00014 3.14075 D98 -0.00244 0.00000 0.00021 -0.00002 0.00019 -0.00226 D99 -0.00212 -0.00000 -0.00000 -0.00001 -0.00001 -0.00213 D100 3.13801 -0.00000 0.00006 -0.00003 0.00004 3.13805 D101 3.14091 -0.00001 0.00438 -0.00002 0.00436 -3.13791 D102 -0.00111 -0.00000 0.01040 -0.00002 0.01038 0.00927 D103 -0.00132 0.00000 0.00463 0.00002 0.00465 0.00333 D104 3.13984 0.00001 0.01065 0.00002 0.01067 -3.13268 D105 -3.14098 0.00001 -0.00358 0.00003 -0.00355 3.13866 D106 0.00133 0.00001 -0.00259 0.00004 -0.00255 -0.00122 D107 0.00125 -0.00000 -0.00382 -0.00001 -0.00384 -0.00259 D108 -3.13963 -0.00000 -0.00283 -0.00000 -0.00284 3.14072 D109 0.00053 -0.00000 -0.00230 -0.00002 -0.00232 -0.00179 D110 -3.14137 -0.00000 0.00069 -0.00001 0.00067 -3.14070 D111 -3.14064 -0.00001 -0.00822 -0.00002 -0.00824 3.13431 D112 0.00065 -0.00000 -0.00523 -0.00001 -0.00524 -0.00460 D113 -0.00037 0.00000 0.00070 -0.00000 0.00070 0.00033 D114 3.14130 -0.00000 0.00168 -0.00000 0.00168 -3.14021 D115 3.14049 -0.00000 -0.00030 -0.00001 -0.00031 3.14018 D116 -0.00102 -0.00000 0.00067 -0.00001 0.00066 -0.00036 D117 0.00037 0.00000 -0.00090 0.00000 -0.00090 -0.00053 D118 3.14148 0.00001 0.00059 0.00000 0.00059 -3.14112 D119 -3.14092 -0.00000 -0.00388 -0.00000 -0.00388 3.13839 D120 0.00019 0.00000 -0.00239 -0.00000 -0.00239 -0.00220 D121 -0.00045 -0.00000 0.00169 0.00001 0.00170 0.00126 D122 -3.14155 -0.00000 0.00020 0.00001 0.00021 -3.14134 D123 3.14107 0.00000 0.00072 0.00001 0.00073 -3.14139 D124 -0.00004 -0.00000 -0.00077 0.00001 -0.00076 -0.00080 Item Value Threshold Converged? Maximum Force 0.000287 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.303972 0.000006 NO RMS Displacement 0.045384 0.000004 NO Predicted change in Energy=-7.555473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751662 -1.695651 2.569630 2 9 0 -3.565525 -1.127075 1.732728 3 9 0 -6.997857 -1.098774 -1.441855 4 8 0 -0.862925 0.286623 -1.251618 5 7 0 -2.133069 2.034796 0.729759 6 7 0 1.550085 -1.021141 0.232703 7 7 0 -1.829022 2.735994 -0.382556 8 7 0 -3.509969 3.735031 0.735731 9 7 0 8.651775 0.929090 -1.677141 10 6 0 -1.554174 -0.209904 -0.134317 11 6 0 -0.884862 -1.561338 0.264232 12 6 0 -1.433291 0.802375 1.027634 13 6 0 -3.029177 -0.454169 -0.475005 14 6 0 -0.803601 -2.513371 -0.930207 15 6 0 0.479247 -1.380712 0.873049 16 6 0 -3.962521 -0.896676 0.462871 17 6 0 -3.506029 -0.242472 -1.770125 18 6 0 2.650952 -0.966060 1.057161 19 6 0 -5.297191 -1.120641 0.170018 20 6 0 -4.837063 -0.453652 -2.115292 21 6 0 -3.136728 2.640774 1.380227 22 6 0 2.403328 -1.300336 2.365556 23 6 0 -5.711503 -0.889690 -1.132807 24 6 0 3.946776 -0.566919 0.490534 25 6 0 -2.684653 3.743649 -0.335835 26 6 0 5.121849 -0.576283 1.256789 27 6 0 4.019066 -0.164274 -0.850826 28 6 0 6.332286 -0.192405 0.705388 29 6 0 5.224562 0.221220 -1.414067 30 6 0 6.390421 0.209911 -0.636812 31 6 0 7.636986 0.606302 -1.210430 32 1 0 -1.526543 -2.007992 1.029935 33 1 0 -0.376039 1.033059 1.181862 34 1 0 -1.850909 0.401692 1.951240 35 1 0 -0.148826 -2.101081 -1.699358 36 1 0 -1.794916 -2.676153 -1.360846 37 1 0 -0.403802 -3.479560 -0.611848 38 1 0 -1.063668 1.240392 -1.312887 39 1 0 -2.799211 0.090580 -2.521714 40 1 0 -5.984934 -1.462883 0.934034 41 1 0 -5.194734 -0.286251 -3.124927 42 1 0 -3.550757 2.260803 2.303927 43 1 0 3.086167 -1.332930 3.202558 44 1 0 -2.704242 4.507235 -1.101435 45 1 0 5.098099 -0.890848 2.294812 46 1 0 3.111607 -0.157515 -1.443960 47 1 0 7.235011 -0.204192 1.306673 48 1 0 5.269458 0.532238 -2.452406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434161 0.000000 3 F 8.746617 4.675434 0.000000 4 O 4.597634 4.267190 6.292289 0.000000 5 N 5.061920 3.613212 6.180722 2.931762 0.000000 6 N 2.560014 5.332051 8.710768 3.120269 4.811595 7 N 5.917331 4.734255 6.522608 2.772729 1.349581 8 N 7.142618 4.963584 6.346094 4.779949 2.187850 9 N 9.345379 12.849803 15.782223 9.545855 11.105342 10 C 3.851708 2.893543 5.668636 1.404537 2.473950 11 C 2.830391 3.087235 6.363443 2.390240 3.834960 12 C 3.659495 2.960803 6.377863 2.405474 1.448199 13 C 5.010571 2.369505 4.135303 2.417550 2.906787 14 C 3.916168 4.079371 6.374298 2.819006 5.020837 15 C 1.746936 4.142893 7.832327 3.015898 4.302374 16 C 5.224970 1.350269 3.589163 3.734590 3.465783 17 C 6.250850 3.613314 3.610246 2.744957 3.649710 18 C 2.535186 6.255150 9.968059 4.387141 5.656783 19 C 6.532794 2.332547 2.343262 4.864582 4.503528 20 C 7.397628 4.108231 2.353451 4.133728 4.647394 21 C 5.944648 3.808518 6.070970 4.199859 1.340764 22 C 1.710532 6.004806 10.144914 5.125505 5.863262 23 C 7.492003 3.587878 1.339378 4.990644 4.982665 24 C 3.975605 7.634887 11.126635 5.186218 6.617452 25 C 7.059460 5.364591 6.578455 4.013524 2.088041 26 C 4.698412 8.717818 12.427507 6.546315 7.728475 27 C 4.971978 8.070177 11.072271 4.919124 6.721825 28 C 6.072768 9.994784 13.532364 7.471975 8.753472 29 C 6.288965 9.433232 12.293522 6.090006 7.875265 30 C 6.760773 10.321004 13.476155 7.279760 8.823130 31 C 8.185080 11.711663 14.735653 8.506021 10.062749 32 H 2.767387 2.329674 6.072207 3.303200 4.099038 33 H 3.262432 3.891330 7.434856 2.591534 2.072446 34 H 3.399210 2.307550 6.344728 3.353752 2.058800 35 H 4.381725 4.939812 6.926771 2.532102 5.190695 36 H 4.784881 3.886502 5.437396 3.107826 5.165077 37 H 3.826125 4.585599 7.059646 3.847627 5.932823 38 H 5.195162 4.597821 6.379885 0.976589 2.438668 39 H 6.459187 4.491124 4.495474 2.323957 3.846530 40 H 6.936215 2.569867 2.608341 5.837193 5.206952 41 H 8.353084 5.192121 2.596955 4.754160 5.442394 42 H 5.851062 3.435724 6.099192 4.874805 2.130474 43 H 2.445828 6.815261 11.104636 6.169114 6.685562 44 H 7.993483 6.365511 7.069536 4.607229 3.129291 45 H 4.428854 8.685051 12.661677 7.035440 7.956040 46 H 4.903479 7.457579 10.153188 4.003893 6.085878 47 H 6.771509 10.848264 14.523403 8.506605 9.649188 48 H 7.113003 9.915926 12.416458 6.253666 8.196418 6 7 8 9 10 6 N 0.000000 7 N 5.090478 0.000000 8 N 6.962640 2.252604 0.000000 9 N 7.608212 10.713913 12.712327 0.000000 10 C 3.229432 2.969087 4.488277 10.384556 0.000000 11 C 2.494349 4.447116 5.930011 10.045825 1.559870 12 C 3.585757 2.425721 3.605312 10.442241 1.545785 13 C 4.668185 3.409701 4.387076 11.823839 1.533417 14 C 3.019760 5.376546 7.010158 10.090222 2.550051 15 C 1.298471 4.883842 6.488723 8.867291 2.553503 16 C 5.518813 4.296843 4.661756 12.924145 2.574572 17 C 5.493809 3.689032 4.701048 12.214475 2.546893 18 C 1.376471 5.987333 7.756322 6.861331 4.435592 19 C 6.848287 5.216050 5.204973 14.219249 3.864226 20 C 6.828674 4.714290 5.237802 13.566602 3.842009 21 C 6.057446 2.196945 1.323663 12.298218 3.595092 22 C 2.314095 6.461955 7.935890 7.768965 4.806270 23 C 7.390031 5.364897 5.452176 14.488202 4.329258 24 C 2.452942 6.710541 8.612198 5.392019 5.547824 25 C 6.399958 1.322746 1.352581 11.757357 4.116938 26 C 3.742211 7.872308 9.662671 4.830576 6.829252 27 C 2.829155 6.544536 8.626014 4.831173 5.619294 28 C 4.876441 8.738769 10.596965 3.509163 7.931057 29 C 4.213917 7.559177 9.657150 3.509426 6.911938 30 C 5.069556 8.602615 10.598494 2.590988 7.971533 31 C 6.463866 9.737878 11.740150 1.162672 9.289868 32 H 3.327927 4.959035 6.082997 10.934023 2.142281 33 H 2.971631 2.731035 4.161876 9.470276 2.159928 34 H 4.067504 3.300916 3.916771 11.124282 2.193548 35 H 2.790238 5.287184 7.161505 9.307685 2.828587 36 H 4.058017 5.499959 6.959908 11.055821 2.764908 37 H 3.251887 6.380982 7.969603 10.127908 3.498863 38 H 3.786170 1.920445 4.050241 9.727251 1.932093 39 H 5.266793 3.537722 4.939448 11.512666 2.709256 40 H 7.580469 6.052734 5.760476 15.058984 4.726835 41 H 7.570095 5.289857 5.823557 13.974940 4.712033 42 H 6.409346 3.226045 2.152731 12.904423 4.004469 43 H 3.358094 7.319034 8.676317 7.739780 5.824833 44 H 7.102264 2.102401 2.149575 11.920305 4.950694 45 H 4.105809 8.264822 9.895874 5.631802 7.114569 46 H 2.448550 5.823125 7.984250 5.650535 4.846382 47 H 5.842876 9.677545 11.458537 3.492090 8.906529 48 H 4.843194 7.715519 9.874231 3.492649 7.244740 11 12 13 14 15 11 C 0.000000 12 C 2.543756 0.000000 13 C 2.523961 2.526594 0.000000 14 C 1.529593 3.901772 3.066058 0.000000 15 C 1.504685 2.906469 3.871017 2.486031 0.000000 16 C 3.154871 3.098828 1.395189 3.812236 4.486852 17 C 3.570509 3.635299 1.396259 3.628438 4.915728 18 C 3.672203 4.450761 5.905373 4.275248 2.218589 19 C 4.435283 4.400366 2.450332 4.831413 5.824872 20 C 4.744364 4.800130 2.441105 4.681419 6.168693 21 C 4.896335 2.530955 3.610003 6.111203 5.431837 22 C 3.910995 4.575049 6.188448 4.755828 2.436416 23 C 5.069447 5.082685 2.795935 5.173479 6.526097 24 C 4.938098 5.577505 7.043359 5.326657 3.582225 25 C 5.634024 3.475061 4.214231 6.560636 6.142535 26 C 6.167340 6.702467 8.333861 6.606529 4.727379 27 C 5.219546 5.847325 7.064206 5.364949 4.120896 28 C 7.359065 7.835663 9.439218 7.680035 5.974801 29 C 6.581738 7.115241 8.334399 6.637083 5.505915 30 C 7.541814 8.020715 9.444364 7.697812 6.304898 31 C 8.916008 9.344373 10.743952 9.003022 7.715072 32 H 1.094328 2.811914 2.633841 2.149468 2.107436 33 H 2.798543 1.093062 3.463553 4.149797 2.579373 34 H 2.762740 1.089954 2.829749 4.230507 3.125554 35 H 2.165354 4.185259 3.536635 1.091012 2.744209 36 H 2.170688 4.235064 2.691715 1.093002 3.440970 37 H 2.162986 4.699225 4.008030 1.093029 2.718430 38 H 3.220088 2.409672 2.727052 3.782171 3.745542 39 H 3.762321 3.869141 2.130412 3.646357 4.943420 40 H 5.144809 5.085038 3.426280 5.605812 6.464991 41 H 5.629142 5.707655 3.426357 5.390632 7.026786 42 H 5.086857 2.870470 3.919895 6.387428 5.616847 43 H 4.945200 5.451176 7.189862 5.796851 3.496416 44 H 6.480954 4.458053 5.011340 7.275346 6.978617 45 H 6.353632 6.865260 8.597394 6.918337 4.857486 46 H 4.567319 5.261773 6.223834 4.598136 3.714035 47 H 8.298246 8.731008 10.420673 8.657669 6.871141 48 H 7.045484 7.557148 8.587809 6.962390 6.137112 16 17 18 19 20 16 C 0.000000 17 C 2.371210 0.000000 18 C 6.640483 6.813629 0.000000 19 C 1.384655 2.782732 7.998994 0.000000 20 C 2.758264 1.391182 8.148459 2.424713 0.000000 21 C 3.746603 4.286514 6.827215 4.503382 4.968427 22 C 6.656364 7.289954 1.372937 8.009412 8.556759 23 C 2.367525 2.385200 8.644793 1.386487 1.385659 24 C 7.916217 7.794880 1.469537 9.266082 9.162914 25 C 4.878883 4.315207 7.251929 5.544598 5.041495 26 C 9.124622 9.149531 2.509404 10.489700 10.515031 27 C 8.122065 7.581443 2.480929 9.420691 8.950622 28 C 10.321718 10.145103 3.778162 11.678741 11.522970 29 C 9.443256 8.750143 3.760329 10.724608 10.108584 30 C 10.469825 9.971398 4.270372 11.790744 11.343836 31 C 11.815559 11.189301 5.698669 13.121773 12.551660 32 H 2.736891 3.856911 4.305558 3.967952 4.823688 33 H 4.135659 4.487543 3.629697 5.466260 5.743019 34 H 2.891351 4.123461 4.789246 4.167387 5.117168 35 H 4.546438 3.838001 4.089673 5.564306 4.986641 36 H 3.345293 3.003035 5.341996 4.126632 3.842311 37 H 4.526675 4.630783 4.293577 5.488267 5.574070 38 H 4.015436 2.893627 4.927876 5.069143 4.213330 39 H 3.351971 1.084159 6.605234 3.866831 2.148070 40 H 2.152380 3.866116 8.651042 1.083439 3.410945 41 H 3.842299 2.165440 8.916658 3.400495 1.084119 42 H 3.678140 4.781870 7.101286 4.363229 5.343440 43 H 7.574971 8.329088 2.219625 8.917514 9.582809 44 H 5.764770 4.863098 7.955790 6.325580 5.494290 45 H 9.243964 9.538088 2.743349 10.612710 10.878768 46 H 7.363806 6.626214 2.668623 8.616288 7.982464 47 H 11.250612 11.173097 4.653633 12.616972 12.550181 48 H 9.786218 8.835997 4.628015 11.011957 10.160088 21 22 23 24 25 21 C 0.000000 22 C 6.869894 0.000000 23 C 5.040732 8.846336 0.000000 24 C 7.826678 2.536896 9.799070 0.000000 25 C 2.089396 7.656818 5.591495 7.952342 0.000000 26 C 8.863904 3.023900 11.098194 1.402864 9.063098 27 C 8.003204 3.774435 9.761645 1.402354 7.776691 28 C 9.906793 4.406856 12.203197 2.424269 9.893527 29 C 9.141854 4.955809 10.995942 2.425161 8.725009 30 C 10.037137 5.214592 12.161895 2.801031 9.743453 31 C 11.266033 6.619224 13.432281 4.229347 10.823313 32 H 4.932182 4.210528 4.841688 5.685496 6.023946 33 H 3.200860 3.817164 6.125507 4.660965 3.870453 34 H 2.644404 4.600771 5.107172 6.056816 4.134552 35 H 6.395045 4.866026 5.721174 4.891139 6.515404 36 H 6.130551 5.779636 4.310812 6.390893 6.561718 37 H 6.992549 4.636155 5.928787 5.350351 7.579790 38 H 3.675801 5.657412 5.115862 5.623456 3.138236 39 H 4.673601 7.272308 3.372156 7.417162 4.258650 40 H 5.015114 8.511088 2.162209 9.981899 6.293839 41 H 5.753197 9.428909 2.144698 9.834508 5.506327 42 H 1.081212 6.938057 5.138635 8.215681 3.149176 43 H 7.604975 1.080696 9.817884 2.946607 8.461338 44 H 3.135182 8.475564 6.178300 8.515718 1.081476 45 H 9.006731 2.726623 11.340020 2.164692 9.432396 46 H 7.405953 4.039815 8.858903 2.146482 7.074154 47 H 10.755102 5.066353 13.192164 3.407366 10.801992 48 H 9.476232 5.897947 11.150996 3.408596 8.835209 26 27 28 29 30 26 C 0.000000 27 C 2.414109 0.000000 28 C 1.384400 2.788114 0.000000 29 C 2.789271 1.385304 2.426980 0.000000 30 C 2.411037 2.410216 1.402405 1.401242 0.000000 31 C 3.716395 3.716511 2.451640 2.451438 1.428317 32 H 6.804584 6.139245 8.072353 7.517975 8.389008 33 H 5.729080 4.988223 6.835965 6.226128 7.054795 34 H 7.075171 6.529050 8.298782 7.837101 8.640273 35 H 6.232481 4.673601 7.171517 5.860697 7.016512 36 H 7.687854 6.353900 8.745842 7.594122 8.709383 37 H 6.515646 5.532630 7.610216 6.783643 7.731384 38 H 6.940040 5.293465 7.799133 6.371090 7.555290 39 H 8.801419 7.024651 9.689092 8.100919 9.381708 40 H 11.146787 10.244614 12.384680 11.575949 12.586311 41 H 11.212290 9.491076 12.147112 10.571013 11.859710 42 H 9.184751 8.551940 10.307672 9.746261 10.567929 43 H 2.915911 4.320414 4.251347 5.319901 5.295207 44 H 9.625543 8.190767 10.344567 9.018514 10.069547 45 H 1.084900 3.404006 2.130096 3.874077 3.387652 46 H 3.392710 1.084129 3.872168 2.146838 3.396632 47 H 2.146252 3.872815 1.084709 3.409590 2.159154 48 H 3.874110 2.147945 3.409747 1.084848 2.157970 31 32 33 34 35 31 C 0.000000 32 H 9.788975 0.000000 33 H 8.373396 3.254954 0.000000 34 H 10.002909 2.600114 1.779272 0.000000 35 H 8.257593 3.058728 4.263319 4.742134 0.000000 36 H 9.987889 2.496858 4.715595 4.521745 1.776208 37 H 9.039184 2.474169 4.856119 4.871104 1.774231 38 H 8.724331 4.031757 2.596073 3.460880 3.485934 39 H 10.530890 4.317163 4.525097 4.582945 3.536126 40 H 13.944066 4.492615 6.144172 4.647743 6.434455 41 H 13.004423 5.803697 6.596123 6.117345 5.548608 42 H 11.842874 4.893169 3.584023 2.543652 6.828284 43 H 6.629106 5.143256 4.654888 5.380467 5.923176 44 H 11.053061 6.955421 4.764859 5.186760 7.110380 45 H 4.579753 6.836212 5.908151 7.076539 6.704348 46 H 4.595325 5.572868 4.525050 6.038763 3.804352 47 H 2.674751 8.949587 7.711968 9.128883 8.194843 48 H 2.674543 8.047676 6.732782 8.373098 6.071181 36 37 38 39 40 36 H 0.000000 37 H 1.772472 0.000000 38 H 3.984514 4.817139 0.000000 39 H 3.164022 4.704410 2.407372 0.000000 40 H 4.928970 6.132354 6.047744 4.950179 0.000000 41 H 4.514685 6.282183 4.762335 2.498880 4.299308 42 H 6.394300 7.166368 4.506461 5.344295 4.654854 43 H 6.815708 5.597999 6.650741 8.332547 9.351361 44 H 7.245359 8.325900 3.661756 4.640371 7.109739 45 H 8.004049 6.739512 7.451513 9.302130 11.180901 46 H 5.515834 4.907799 4.405025 6.013391 9.492413 47 H 9.734775 8.529961 8.821394 10.743791 13.284958 48 H 7.835219 7.188050 6.473675 8.081045 11.920982 41 42 43 44 45 41 H 0.000000 42 H 6.217926 0.000000 43 H 10.474059 7.600737 0.000000 44 H 5.768411 4.166477 9.282280 0.000000 45 H 11.648241 9.205199 2.251069 10.077218 0.000000 46 H 8.475702 8.017606 4.792950 7.463331 4.296783 47 H 13.196378 11.108713 4.699079 11.259897 2.452409 48 H 10.517677 10.168915 6.342257 9.011416 4.958893 46 47 48 46 H 0.000000 47 H 4.956876 0.000000 48 H 2.479726 4.305392 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758084 0.0624275 0.0596293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6120837850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000102 0.002342 -0.000874 Rot= 0.999999 0.001571 0.000150 -0.000230 Ang= 0.18 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3441 3146. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3145 589. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127018 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 0.000003032 -0.000004158 0.000007337 2 9 -0.000000666 -0.000002354 0.000000096 3 9 0.000019575 0.000003867 0.000006893 4 8 0.000014215 0.000007210 0.000009004 5 7 0.000025987 -0.000017830 -0.000011480 6 7 0.000006882 0.000002732 -0.000009754 7 7 0.000012128 0.000000858 0.000005578 8 7 -0.000010250 -0.000000436 0.000010977 9 7 0.000014214 0.000009714 -0.000014154 10 6 -0.000012591 0.000014646 -0.000009597 11 6 -0.000002894 -0.000021796 -0.000000606 12 6 -0.000008452 0.000005159 0.000020707 13 6 0.000003095 0.000002350 0.000003622 14 6 0.000003412 -0.000004673 -0.000009455 15 6 -0.000004510 -0.000000645 0.000004198 16 6 -0.000022122 -0.000003700 -0.000004005 17 6 -0.000006601 -0.000000149 -0.000004856 18 6 -0.000008992 -0.000005459 -0.000003408 19 6 0.000031707 -0.000000849 0.000025731 20 6 0.000006756 0.000005503 0.000003610 21 6 -0.000014550 0.000010133 0.000012601 22 6 -0.000001147 -0.000005096 -0.000001578 23 6 -0.000032101 0.000000805 -0.000023394 24 6 0.000001952 0.000000439 0.000000479 25 6 -0.000009057 -0.000002709 0.000009382 26 6 0.000011634 -0.000001609 0.000010026 27 6 0.000003665 0.000007184 -0.000024802 28 6 0.000009710 -0.000006444 0.000018433 29 6 -0.000009136 0.000001998 -0.000005681 30 6 0.000000491 0.000007665 -0.000020075 31 6 -0.000025083 -0.000011663 0.000025636 32 1 0.000001205 0.000006235 -0.000006386 33 1 -0.000000361 -0.000005099 -0.000003643 34 1 0.000004471 0.000002564 -0.000002794 35 1 0.000001511 0.000002377 -0.000004239 36 1 0.000004954 0.000003836 0.000000212 37 1 -0.000002924 0.000004494 -0.000002086 38 1 -0.000010216 -0.000004610 -0.000000361 39 1 -0.000000728 0.000003646 0.000000644 40 1 -0.000006331 -0.000001950 -0.000003021 41 1 -0.000003364 0.000003567 -0.000001737 42 1 0.000006660 -0.000002979 0.000002199 43 1 -0.000008485 -0.000008218 -0.000003859 44 1 0.000002736 -0.000001213 0.000005597 45 1 0.000011483 0.000004581 -0.000010810 46 1 0.000001293 0.000000470 0.000003118 47 1 -0.000000708 -0.000001901 -0.000002345 48 1 -0.000001503 0.000003509 -0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032101 RMS 0.000009815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023067 RMS 0.000005827 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= -1.25D-06 DEPred=-7.56D-07 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.1213D-01 4.9948D-01 Trust test= 1.65D+00 RLast= 1.66D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00015 0.00051 0.00363 0.00519 0.00567 Eigenvalues --- 0.00790 0.01001 0.01293 0.01330 0.01506 Eigenvalues --- 0.01721 0.01798 0.01936 0.01996 0.02060 Eigenvalues --- 0.02074 0.02109 0.02137 0.02154 0.02178 Eigenvalues --- 0.02182 0.02186 0.02196 0.02212 0.02217 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02285 Eigenvalues --- 0.02383 0.02487 0.02519 0.02859 0.03818 Eigenvalues --- 0.04516 0.04801 0.04963 0.05223 0.05569 Eigenvalues --- 0.05593 0.05717 0.05753 0.06204 0.06691 Eigenvalues --- 0.06932 0.08050 0.08686 0.09319 0.11867 Eigenvalues --- 0.12789 0.15721 0.15984 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16010 0.16057 Eigenvalues --- 0.16143 0.16256 0.16416 0.16961 0.17110 Eigenvalues --- 0.17894 0.18125 0.19857 0.21833 0.22068 Eigenvalues --- 0.22508 0.23036 0.23477 0.23917 0.24279 Eigenvalues --- 0.24388 0.24522 0.24923 0.24992 0.25017 Eigenvalues --- 0.25301 0.25438 0.26019 0.26119 0.26647 Eigenvalues --- 0.27696 0.28626 0.29470 0.31464 0.32017 Eigenvalues --- 0.32897 0.33638 0.34438 0.34464 0.34503 Eigenvalues --- 0.34563 0.34686 0.34762 0.35071 0.35350 Eigenvalues --- 0.35406 0.35417 0.35479 0.35490 0.35583 Eigenvalues --- 0.35673 0.35738 0.35883 0.36223 0.36953 Eigenvalues --- 0.38220 0.41411 0.41822 0.42671 0.42871 Eigenvalues --- 0.43381 0.43704 0.45932 0.46134 0.46595 Eigenvalues --- 0.47138 0.47408 0.47558 0.47650 0.48039 Eigenvalues --- 0.48332 0.48881 0.51243 0.52353 0.53118 Eigenvalues --- 0.54140 0.55896 0.56922 0.61367 0.63498 Eigenvalues --- 0.64647 0.85989 1.29121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.75830760D-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. 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: 1.61869 0.16454 -0.19806 -0.58517 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00217793 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30123 0.00000 -0.00012 0.00010 -0.00002 3.30121 R2 3.23244 0.00000 0.00004 -0.00000 0.00003 3.23247 R3 2.55164 0.00000 -0.00003 0.00003 0.00001 2.55165 R4 2.53106 -0.00002 -0.00001 -0.00006 -0.00006 2.53100 R5 2.65419 -0.00000 0.00005 -0.00005 0.00000 2.65419 R6 1.84549 -0.00000 0.00001 -0.00002 -0.00000 1.84548 R7 2.55034 -0.00000 0.00002 -0.00001 0.00001 2.55035 R8 2.73670 -0.00001 -0.00002 -0.00004 -0.00006 2.73664 R9 2.53368 0.00002 0.00000 0.00003 0.00004 2.53372 R10 2.45376 0.00001 0.00003 -0.00002 0.00001 2.45377 R11 2.60115 -0.00000 -0.00003 0.00002 -0.00001 2.60114 R12 2.49963 0.00001 0.00003 -0.00000 0.00002 2.49965 R13 2.50136 -0.00000 -0.00001 -0.00001 -0.00002 2.50134 R14 2.55601 0.00001 -0.00004 0.00003 -0.00001 2.55599 R15 2.19713 0.00002 -0.00000 0.00001 0.00001 2.19714 R16 2.94773 0.00001 -0.00002 0.00008 0.00007 2.94779 R17 2.92111 0.00001 0.00004 0.00001 0.00004 2.92115 R18 2.89774 0.00001 0.00004 0.00000 0.00004 2.89778 R19 2.89051 0.00000 0.00002 0.00000 0.00002 2.89054 R20 2.84344 0.00000 0.00002 -0.00000 0.00002 2.84346 R21 2.06798 -0.00001 -0.00000 -0.00001 -0.00001 2.06797 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00001 2.06558 R23 2.05971 -0.00001 -0.00001 -0.00001 -0.00002 2.05970 R24 2.63653 0.00001 0.00006 -0.00003 0.00004 2.63656 R25 2.63855 0.00001 -0.00004 0.00004 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06172 R27 2.06547 -0.00001 -0.00001 -0.00001 -0.00002 2.06545 R28 2.06552 -0.00000 -0.00001 -0.00001 -0.00001 2.06551 R29 2.61662 -0.00002 -0.00004 -0.00002 -0.00006 2.61656 R30 2.62895 -0.00000 0.00003 -0.00003 0.00001 2.62896 R31 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59447 0.00001 0.00001 -0.00000 0.00001 2.59449 R33 2.77702 0.00002 0.00004 0.00003 0.00006 2.77709 R34 2.62008 0.00002 0.00004 0.00002 0.00006 2.62014 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61852 0.00000 -0.00004 0.00003 -0.00001 2.61850 R37 2.04869 0.00000 0.00000 0.00001 0.00001 2.04870 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00001 2.04319 R39 2.04222 -0.00001 -0.00000 -0.00001 -0.00001 2.04221 R40 2.65103 0.00002 -0.00000 0.00003 0.00003 2.65106 R41 2.65006 0.00002 0.00002 0.00003 0.00005 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61614 -0.00001 -0.00002 -0.00000 -0.00002 2.61611 R44 2.05016 -0.00001 0.00000 -0.00002 -0.00002 2.05015 R45 2.61785 -0.00001 -0.00001 -0.00002 -0.00003 2.61782 R46 2.04871 -0.00000 -0.00002 -0.00001 -0.00002 2.04868 R47 2.65016 0.00001 0.00003 0.00001 0.00004 2.65020 R48 2.04980 -0.00000 0.00001 -0.00000 0.00000 2.04981 R49 2.64796 0.00001 -0.00000 0.00001 0.00001 2.64797 R50 2.05007 0.00000 0.00001 0.00000 0.00001 2.05008 R51 2.69913 -0.00002 -0.00002 -0.00002 -0.00004 2.69909 A1 1.56384 -0.00000 0.00002 -0.00003 -0.00001 1.56383 A2 1.86920 -0.00001 -0.00010 0.00004 -0.00006 1.86915 A3 2.09765 0.00001 0.00002 0.00001 0.00003 2.09768 A4 1.91100 0.00000 -0.00000 -0.00000 -0.00000 1.91099 A5 2.27385 -0.00001 -0.00003 -0.00001 -0.00004 2.27381 A6 1.95548 0.00000 -0.00003 0.00003 0.00000 1.95548 A7 1.79359 -0.00001 -0.00003 0.00002 -0.00001 1.79358 A8 1.79154 -0.00001 -0.00001 0.00002 0.00001 1.79155 A9 1.87376 0.00000 -0.00004 0.00005 0.00001 1.87378 A10 1.90495 -0.00000 -0.00007 0.00000 -0.00007 1.90488 A11 1.93155 -0.00000 0.00001 0.00001 0.00002 1.93157 A12 1.91957 -0.00000 0.00003 -0.00004 -0.00002 1.91955 A13 1.90868 0.00000 0.00003 -0.00004 -0.00001 1.90867 A14 1.92468 0.00001 0.00004 0.00003 0.00006 1.92475 A15 1.94176 0.00001 0.00001 0.00003 0.00004 1.94180 A16 1.96966 -0.00000 -0.00001 -0.00000 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0.00001 -0.00008 -3.14028 D115 3.14018 0.00000 0.00001 0.00001 0.00002 3.14020 D116 -0.00036 0.00000 -0.00004 0.00001 -0.00003 -0.00039 D117 -0.00053 -0.00000 0.00005 -0.00002 0.00003 -0.00050 D118 -3.14112 -0.00000 -0.00002 -0.00001 -0.00003 -3.14114 D119 3.13839 0.00000 0.00018 -0.00001 0.00017 3.13855 D120 -0.00220 0.00000 0.00011 -0.00000 0.00011 -0.00209 D121 0.00126 -0.00000 -0.00007 0.00001 -0.00007 0.00119 D122 -3.14134 0.00000 -0.00001 -0.00000 -0.00001 -3.14135 D123 -3.14139 0.00000 -0.00003 0.00001 -0.00002 -3.14141 D124 -0.00080 0.00000 0.00004 -0.00000 0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.014385 0.000006 NO RMS Displacement 0.002178 0.000004 NO Predicted change in Energy=-6.466979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751629 -1.695944 2.569111 2 9 0 -3.565471 -1.127288 1.732469 3 9 0 -6.997823 -1.098300 -1.442050 4 8 0 -0.862968 0.287501 -1.251475 5 7 0 -2.133291 2.034649 0.730769 6 7 0 1.550200 -1.021014 0.232350 7 7 0 -1.829718 2.736356 -0.381362 8 7 0 -3.511084 3.734166 0.737414 9 7 0 8.652351 0.927699 -1.677257 10 6 0 -1.554162 -0.209545 -0.134371 11 6 0 -0.884754 -1.561140 0.263610 12 6 0 -1.433193 0.802289 1.027989 13 6 0 -3.029186 -0.453761 -0.475108 14 6 0 -0.803321 -2.512672 -0.931233 15 6 0 0.479317 -1.380670 0.872585 16 6 0 -3.962507 -0.896554 0.462681 17 6 0 -3.506060 -0.241760 -1.770171 18 6 0 2.651013 -0.966048 1.056878 19 6 0 -5.297142 -1.120493 0.169786 20 6 0 -4.837092 -0.452904 -2.115381 21 6 0 -3.137161 2.639960 1.381575 22 6 0 2.403327 -1.300604 2.365196 23 6 0 -5.711502 -0.889224 -1.133003 24 6 0 3.946947 -0.566969 0.490370 25 6 0 -2.685914 3.743529 -0.334250 26 6 0 5.121247 -0.572521 1.257873 27 6 0 4.020108 -0.168323 -0.852166 28 6 0 6.331800 -0.189025 0.706492 29 6 0 5.225724 0.216785 -1.415379 30 6 0 6.390815 0.209161 -0.636923 31 6 0 7.637500 0.605167 -1.210497 32 1 0 -1.526458 -2.008094 1.029108 33 1 0 -0.375929 1.033085 1.181943 34 1 0 -1.850458 0.401193 1.951563 35 1 0 -0.148225 -2.100153 -1.699990 36 1 0 -1.794538 -2.675043 -1.362227 37 1 0 -0.403831 -3.479071 -0.613153 38 1 0 -1.064263 1.241159 -1.312624 39 1 0 -2.799234 0.091519 -2.521654 40 1 0 -5.984916 -1.462970 0.933676 41 1 0 -5.194800 -0.285277 -3.124973 42 1 0 -3.550836 2.259539 2.305243 43 1 0 3.086187 -1.333743 3.202151 44 1 0 -2.705974 4.507310 -1.099643 45 1 0 5.096771 -0.883537 2.296939 46 1 0 3.113234 -0.164424 -1.446199 47 1 0 7.233925 -0.197802 1.308732 48 1 0 5.271314 0.524625 -2.454640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434038 0.000000 3 F 8.746462 4.675410 0.000000 4 O 4.597593 4.267209 6.292314 0.000000 5 N 5.061580 3.612809 6.180629 2.931815 0.000000 6 N 2.560019 5.332143 8.710815 3.120470 4.811820 7 N 5.917257 4.733801 6.522190 2.772832 1.349587 8 N 7.142263 4.962543 6.345088 4.779926 2.187856 9 N 9.345403 12.850073 15.782521 9.546332 11.106485 10 C 3.851606 2.893563 5.668629 1.404538 2.473917 11 C 2.830416 3.087396 6.363420 2.390279 3.834942 12 C 3.659190 2.960772 6.377966 2.405436 1.448167 13 C 5.010474 2.369523 4.135274 2.417584 2.906707 14 C 3.916290 4.079714 6.374420 2.819056 5.020876 15 C 1.746926 4.142935 7.832298 3.015984 4.302353 16 C 5.224859 1.350273 3.589129 3.734630 3.465524 17 C 6.250755 3.613333 3.610226 2.745013 3.649826 18 C 2.535203 6.255165 9.968057 4.387248 5.656863 19 C 6.532651 2.332532 2.343251 4.864600 4.503285 20 C 7.397528 4.108256 2.353438 4.133787 4.647475 21 C 5.944156 3.807720 6.070597 4.199877 1.340785 22 C 1.710551 6.004743 10.144835 5.125532 5.863120 23 C 7.491896 3.587904 1.339345 4.990691 4.982596 24 C 3.975652 7.634997 11.126749 5.186466 6.617817 25 C 7.059326 5.363750 6.577468 4.013548 2.088045 26 C 4.698403 8.717343 12.427304 6.545785 7.726804 27 C 4.972094 8.070995 11.072833 4.920534 6.724811 28 C 6.072764 9.994446 13.532253 7.471640 8.752319 29 C 6.289055 9.434012 12.294115 6.091308 7.878177 30 C 6.760807 10.321228 13.476399 7.280192 8.824023 31 C 8.185094 11.711917 14.735946 8.506500 10.063811 32 H 2.767440 2.329830 6.072083 3.303185 4.098905 33 H 3.262395 3.891461 7.434893 2.591260 2.072441 34 H 3.398559 2.307710 6.345113 3.353732 2.058765 35 H 4.381591 4.940224 6.927283 2.532374 5.190922 36 H 4.785083 3.887016 5.437524 3.107532 5.164938 37 H 3.826412 4.585715 7.059453 3.847768 5.932812 38 H 5.195373 4.597627 6.379417 0.976587 2.438832 39 H 6.459066 4.491121 4.495483 2.323981 3.846750 40 H 6.936134 2.569916 2.608264 5.837241 5.206680 41 H 8.352999 5.192151 2.596946 4.754244 5.442576 42 H 5.850357 3.434950 6.099099 4.874814 2.130488 43 H 2.445831 6.815214 11.104562 6.169201 6.685562 44 H 7.993444 6.364613 7.068244 4.607225 3.129285 45 H 4.428809 8.684036 12.661176 7.034278 7.952515 46 H 4.903616 7.458964 10.154094 4.006537 6.091071 47 H 6.771495 10.847601 14.523098 8.505872 9.646897 48 H 7.113126 9.917130 12.417366 6.255658 8.200926 6 7 8 9 10 6 N 0.000000 7 N 5.091004 0.000000 8 N 6.963004 2.252615 0.000000 9 N 7.608195 10.715612 12.714403 0.000000 10 C 3.229556 2.969052 4.488029 10.384928 0.000000 11 C 2.494337 4.447181 5.929786 10.045779 1.559905 12 C 3.585821 2.425720 3.605269 10.442810 1.545808 13 C 4.668303 3.409452 4.386475 11.824208 1.533440 14 C 3.019609 5.376629 7.009946 10.089720 2.550126 15 C 1.298478 4.884049 6.488691 8.867285 2.553533 16 C 5.518921 4.296422 4.660776 12.924469 2.574603 17 C 5.493915 3.688915 4.700638 12.214878 2.546917 18 C 1.376464 5.987760 7.756642 6.861329 4.435636 19 C 6.848351 5.215562 5.203837 14.219530 3.864225 20 C 6.828770 4.714075 5.237203 13.566986 3.842038 21 C 6.057624 2.196963 1.323650 12.299630 3.594949 22 C 2.314093 6.462143 7.935921 7.768980 4.806242 23 C 7.390120 5.364517 5.451241 14.488537 4.329284 24 C 2.452983 6.711313 8.612956 5.391982 5.547995 25 C 6.400514 1.322758 1.352574 11.759627 4.116748 26 C 3.742354 7.870938 9.661033 4.830564 6.828703 27 C 2.829081 6.548227 8.629891 4.831120 5.620446 28 C 4.876547 8.737943 10.595978 3.509172 7.930692 29 C 4.213861 7.562849 9.661174 3.509381 6.913002 30 C 5.069568 8.604022 10.600097 2.590972 7.971859 31 C 6.463860 9.739489 11.742057 1.162676 9.290234 32 H 3.327909 4.958951 6.082546 10.933958 2.142248 33 H 2.971703 2.731036 4.162048 9.470795 2.159871 34 H 4.067289 3.300903 3.916701 11.124502 2.193607 35 H 2.789826 5.287535 7.161637 9.306909 2.828820 36 H 4.057803 5.499689 6.959381 11.055157 2.764795 37 H 3.251947 6.381098 7.969305 10.127506 3.498898 38 H 3.786792 1.920621 4.050268 9.728505 1.932052 39 H 5.266863 3.537793 4.939345 11.513080 2.709237 40 H 7.580578 6.052218 5.759218 15.059278 4.726878 41 H 7.570202 5.289749 5.823131 13.975364 4.712078 42 H 6.409328 3.226058 2.152718 12.905498 4.004347 43 H 3.358090 7.319384 8.676555 7.739828 5.824864 44 H 7.102929 2.102387 2.149588 11.923037 4.950470 45 H 4.106043 8.261547 9.891939 5.631781 7.113399 46 H 2.448336 5.829338 7.990542 5.650481 4.848455 47 H 5.843030 9.675501 11.456089 3.492108 8.905794 48 H 4.843099 7.721068 9.880327 3.492593 7.246364 11 12 13 14 15 11 C 0.000000 12 C 2.543788 0.000000 13 C 2.524001 2.526689 0.000000 14 C 1.529606 3.901827 3.066209 0.000000 15 C 1.504696 2.906399 3.871050 2.486031 0.000000 16 C 3.154975 3.098883 1.395208 3.812517 4.486891 17 C 3.570473 3.635453 1.396259 3.628450 4.915741 18 C 3.672200 4.450684 5.905428 4.275167 2.218589 19 C 4.435329 4.400421 2.450316 4.831649 5.824869 20 C 4.744340 4.800293 2.441110 4.681469 6.168703 21 C 4.896164 2.530922 3.609714 6.111096 5.431708 22 C 3.911013 4.574841 6.188430 4.755854 2.436414 23 C 5.069467 5.082817 2.795939 5.173638 6.526112 24 C 4.938130 5.577616 7.043535 5.326515 3.582269 25 C 5.633927 3.475040 4.213659 6.560533 6.142683 26 C 6.167493 6.701017 8.333480 6.607335 4.727480 27 C 5.219441 5.849406 7.065139 5.363552 4.120892 28 C 7.359178 7.834614 9.438979 7.680588 5.974878 29 C 6.581638 7.117164 8.335303 6.635791 5.505907 30 C 7.541806 8.021149 9.444685 7.697441 6.304918 31 C 8.915979 9.344899 10.744315 9.002575 7.715073 32 H 1.094321 2.811930 2.633783 2.149527 2.107437 33 H 2.798614 1.093058 3.463568 4.149767 2.579410 34 H 2.762702 1.089944 2.830032 4.230557 3.125233 35 H 2.165349 4.185354 3.537072 1.091013 2.744013 36 H 2.170676 4.235038 2.691734 1.092992 3.440960 37 H 2.162974 4.699253 4.007997 1.093021 2.718576 38 H 3.220189 2.409810 2.726739 3.782168 3.745900 39 H 3.762208 3.869267 2.130389 3.646219 4.943389 40 H 5.144927 5.085123 3.426298 5.606129 6.465046 41 H 5.629104 5.707853 3.426376 5.390627 7.026803 42 H 5.086634 2.870430 3.919753 6.387300 5.616562 43 H 4.945210 5.451092 7.189881 5.796811 3.496405 44 H 6.480848 4.458023 5.010662 7.275204 6.978831 45 H 6.353914 6.862410 8.596519 6.919991 4.857655 46 H 4.567075 5.265562 6.225436 4.595527 3.713965 47 H 8.298429 8.729143 10.420127 8.658718 6.871254 48 H 7.045316 7.560173 8.589184 6.960398 6.137085 16 17 18 19 20 16 C 0.000000 17 C 2.371229 0.000000 18 C 6.640523 6.813688 0.000000 19 C 1.384625 2.782729 7.998997 0.000000 20 C 2.758284 1.391186 8.148512 2.424729 0.000000 21 C 3.745997 4.286478 6.827274 4.502772 4.968327 22 C 6.656326 7.289943 1.372942 8.009338 8.556742 23 C 2.367540 2.385197 8.644833 1.386521 1.385653 24 C 7.916366 7.795070 1.469572 9.266193 9.163094 25 C 4.878029 4.314747 7.252458 5.543580 5.040838 26 C 9.124249 9.149256 2.509446 10.489377 10.514831 27 C 8.122887 7.582304 2.480975 9.421367 8.951351 28 C 10.321473 10.144956 3.778192 11.678527 11.522880 29 C 9.444058 8.751011 3.760357 10.725286 10.109340 30 C 10.470102 9.971747 4.270387 11.790976 11.344165 31 C 11.815873 11.189703 5.698663 13.122044 12.552042 32 H 2.736914 3.856776 4.305565 3.967912 4.823560 33 H 4.135746 4.487530 3.629676 5.466324 5.743038 34 H 2.891655 4.123799 4.788846 4.167720 5.117568 35 H 4.546928 3.838439 4.089284 5.564813 4.987129 36 H 3.345654 3.002764 5.341877 4.126975 3.842171 37 H 4.526697 4.630626 4.293758 5.488203 5.573883 38 H 4.015140 2.893229 4.928446 5.068748 4.212898 39 H 3.351977 1.084161 6.605265 3.866829 2.148097 40 H 2.152394 3.866118 8.651091 1.083444 3.410936 41 H 3.842326 2.165461 8.916731 3.400515 1.084126 42 H 3.677693 4.781997 7.101109 4.362840 5.343568 43 H 7.574953 8.329114 2.219634 8.917450 9.582817 44 H 5.763808 4.862450 7.956478 6.324379 5.493370 45 H 9.243116 9.537399 2.743409 10.611991 10.878219 46 H 7.365186 6.627669 2.668641 8.617419 7.983653 47 H 11.250074 11.172684 4.653678 12.616505 12.549864 48 H 9.787440 8.837316 4.628050 11.013006 10.161227 21 22 23 24 25 21 C 0.000000 22 C 6.869685 0.000000 23 C 5.040383 8.846303 0.000000 24 C 7.827083 2.536918 9.799225 0.000000 25 C 2.089389 7.657067 5.590580 7.953316 0.000000 26 C 8.862090 3.023798 11.097974 1.402880 9.061728 27 C 8.006407 3.774580 9.762315 1.402381 7.780845 28 C 9.905560 4.406791 12.203079 2.424268 9.892790 29 C 9.145084 4.955919 10.996631 2.425164 8.729306 30 C 10.038200 5.214611 12.162180 2.801011 9.745275 31 C 11.267322 6.619222 13.432611 4.229306 10.825433 32 H 4.931835 4.210568 4.841610 5.685529 6.023641 33 H 3.200985 3.817127 6.125568 4.661083 3.870579 34 H 2.644347 4.600206 5.107581 6.056593 4.134507 35 H 6.395190 4.865741 5.721702 4.890681 6.515653 36 H 6.130280 5.779692 4.310951 6.390676 6.561201 37 H 6.992322 4.636423 5.928652 5.350455 7.579686 38 H 3.675902 5.657835 5.115430 5.624263 3.138284 39 H 4.673750 7.272273 3.372167 7.417334 4.258492 40 H 5.014415 8.511066 2.162199 9.982046 6.292749 41 H 5.753247 9.428912 2.144686 9.834713 5.505808 42 H 1.081208 6.937599 5.138552 8.215818 3.149165 43 H 7.604924 1.080690 9.817866 2.946627 8.461795 44 H 3.135181 8.475963 6.177126 8.516913 1.081476 45 H 9.002808 2.726397 11.339458 2.164718 9.428843 46 H 7.411364 4.040001 8.859988 2.146490 7.080865 47 H 10.752564 5.066257 13.191824 3.407378 10.799847 48 H 9.481226 5.898104 11.152038 3.408609 8.841656 26 27 28 29 30 26 C 0.000000 27 C 2.414156 0.000000 28 C 1.384388 2.788147 0.000000 29 C 2.789300 1.385290 2.427020 0.000000 30 C 2.411033 2.410203 1.402426 1.401246 0.000000 31 C 3.716359 3.716479 2.451620 2.451424 1.428296 32 H 6.804791 6.139083 8.072503 7.517816 8.388986 33 H 5.727362 4.990602 6.834708 6.228236 7.055207 34 H 7.073471 6.530604 8.297464 7.838536 8.640354 35 H 6.232972 4.671806 7.171770 5.859055 7.015846 36 H 7.688537 6.352473 8.746271 7.592731 8.708887 37 H 6.517304 5.530770 7.611478 6.781947 7.731161 38 H 6.939555 5.296177 7.798975 6.373683 7.556440 39 H 8.801125 7.025534 9.688933 8.101820 9.382060 40 H 11.146518 10.245284 12.384508 11.576618 12.586562 41 H 11.212166 9.491778 12.147094 10.571759 11.860073 42 H 9.182733 8.554702 10.306210 9.749045 10.568672 43 H 2.915673 4.320637 4.251200 5.320088 5.295245 44 H 9.624342 8.195302 10.344035 9.023310 10.071732 45 H 1.084891 3.404056 2.130062 3.874099 3.387637 46 H 3.392737 1.084117 3.872190 2.146831 3.396621 47 H 2.146255 3.872851 1.084712 3.409624 2.159173 48 H 3.874146 2.147934 3.409793 1.084854 2.157984 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.373883 3.255125 0.000000 34 H 10.003078 2.600108 1.779281 0.000000 35 H 8.256868 3.058754 4.263164 4.742169 0.000000 36 H 9.987299 2.497033 4.715449 4.521898 1.776212 37 H 9.038851 2.474083 4.856201 4.871031 1.774250 38 H 8.725571 4.031746 2.596144 3.461006 3.486194 39 H 10.531305 4.316972 4.524995 4.583203 3.536440 40 H 13.944349 4.492674 6.144320 4.648112 6.434995 41 H 13.004846 5.803553 6.596144 6.117768 5.549079 42 H 11.843827 4.892782 3.584136 2.543585 6.828365 43 H 6.629124 5.143282 4.655036 5.380003 5.922820 44 H 11.055608 6.955094 4.764975 5.186711 7.110631 45 H 4.579700 6.836606 5.904837 7.073458 6.705638 46 H 4.595302 5.572523 4.529394 6.041767 3.801128 47 H 2.674724 8.949841 7.709801 9.126776 8.195577 48 H 2.674549 8.047414 6.736068 8.375530 6.068803 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.984018 4.817261 0.000000 39 H 3.163471 4.704194 2.406980 0.000000 40 H 4.929458 6.132361 6.047397 4.950183 0.000000 41 H 4.514425 6.281953 4.761927 2.498941 4.299288 42 H 6.394139 7.166053 4.506562 5.344544 4.654354 43 H 6.815725 5.598143 6.651282 8.332556 9.351341 44 H 7.244713 8.325792 3.661737 4.640046 7.108452 45 H 8.005569 6.742556 7.449941 9.301423 11.180251 46 H 5.513301 4.904141 4.409647 6.014931 9.493491 47 H 9.735702 8.532039 8.820547 10.743363 13.284543 48 H 7.833104 7.185258 6.477435 8.082439 11.921994 41 42 43 44 45 41 H 0.000000 42 H 6.218195 0.000000 43 H 10.474088 7.600407 0.000000 44 H 5.767591 4.166475 9.282912 0.000000 45 H 11.647810 9.201093 2.250454 10.073770 0.000000 46 H 8.476811 8.022391 4.793245 7.470501 4.296816 47 H 13.196158 11.105973 4.698843 11.257884 2.452389 48 H 10.518785 10.173335 6.342524 9.018588 4.958921 46 47 48 46 H 0.000000 47 H 4.956900 0.000000 48 H 2.479728 4.305429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758422 0.0624187 0.0596294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6011320164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000019 -0.000075 0.000053 Rot= 1.000000 -0.000058 -0.000007 0.000014 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3127 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127027 A.U. after 7 cycles NFock= 7 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 0.000014945 -0.000001705 0.000006724 2 9 0.000001030 0.000000287 -0.000004179 3 9 -0.000002083 0.000001487 -0.000000490 4 8 0.000003031 0.000002916 0.000006359 5 7 0.000012452 0.000010814 -0.000001632 6 7 0.000001275 0.000001546 -0.000005858 7 7 -0.000009239 -0.000005988 0.000002297 8 7 -0.000008914 0.000016119 0.000014000 9 7 0.000009251 0.000004984 -0.000008277 10 6 -0.000012848 0.000001532 -0.000004842 11 6 -0.000001093 -0.000001551 -0.000004649 12 6 0.000000790 -0.000006635 0.000008384 13 6 0.000008423 0.000000833 0.000014165 14 6 0.000000933 0.000010786 0.000003593 15 6 -0.000003766 -0.000003907 -0.000008322 16 6 0.000004012 0.000000578 -0.000004026 17 6 0.000001059 0.000001909 0.000002359 18 6 0.000013377 0.000002309 -0.000000117 19 6 -0.000002167 -0.000001509 -0.000000909 20 6 0.000003027 0.000005619 -0.000003351 21 6 -0.000007221 -0.000012199 -0.000002110 22 6 -0.000014259 -0.000008123 -0.000007909 23 6 -0.000000933 -0.000000904 0.000007200 24 6 -0.000011413 -0.000003512 -0.000007933 25 6 0.000008178 -0.000008126 0.000005286 26 6 -0.000003239 -0.000000719 -0.000000735 27 6 0.000001038 -0.000002155 0.000010596 28 6 0.000011202 0.000000603 -0.000002846 29 6 0.000002677 0.000005152 -0.000009512 30 6 -0.000002762 -0.000000300 -0.000001754 31 6 -0.000010223 -0.000000359 0.000009972 32 1 -0.000001451 -0.000001465 -0.000005299 33 1 0.000000320 -0.000003370 0.000001419 34 1 0.000001269 -0.000001627 0.000001658 35 1 -0.000000315 -0.000000213 -0.000004939 36 1 -0.000000573 0.000001138 -0.000003550 37 1 0.000001063 0.000000569 -0.000003497 38 1 -0.000001137 -0.000002480 0.000003050 39 1 -0.000005302 0.000002214 -0.000003127 40 1 -0.000000162 -0.000000870 -0.000001514 41 1 0.000000499 0.000003994 0.000001703 42 1 0.000003899 -0.000005724 0.000003104 43 1 -0.000012717 -0.000008152 -0.000000754 44 1 -0.000000129 0.000001241 0.000007597 45 1 0.000014528 0.000003688 -0.000006006 46 1 -0.000003015 0.000000906 -0.000000907 47 1 -0.000003062 -0.000002190 -0.000003250 48 1 -0.000000255 0.000002559 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016119 RMS 0.000005911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032011 RMS 0.000004937 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= -8.82D-08 DEPred=-6.47D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 7.66D-03 DXMaxT set to 2.12D-01 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00011 0.00198 0.00358 0.00399 0.00554 Eigenvalues --- 0.00787 0.01004 0.01288 0.01328 0.01512 Eigenvalues --- 0.01683 0.01790 0.01957 0.01982 0.02050 Eigenvalues --- 0.02074 0.02110 0.02137 0.02158 0.02176 Eigenvalues --- 0.02180 0.02186 0.02199 0.02212 0.02217 Eigenvalues --- 0.02239 0.02246 0.02270 0.02277 0.02285 Eigenvalues --- 0.02348 0.02485 0.02520 0.02912 0.03753 Eigenvalues --- 0.04693 0.04827 0.04928 0.05273 0.05520 Eigenvalues --- 0.05606 0.05696 0.05714 0.06060 0.06741 Eigenvalues --- 0.06812 0.08097 0.08353 0.09343 0.12142 Eigenvalues --- 0.12956 0.15831 0.15932 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16008 0.16011 0.16056 Eigenvalues --- 0.16075 0.16319 0.16479 0.16839 0.17138 Eigenvalues --- 0.17848 0.18501 0.19378 0.21317 0.22079 Eigenvalues --- 0.22458 0.23099 0.23494 0.23772 0.24056 Eigenvalues --- 0.24240 0.24519 0.24868 0.24999 0.25008 Eigenvalues --- 0.25198 0.25516 0.25798 0.25932 0.26351 Eigenvalues --- 0.27685 0.28492 0.29480 0.31521 0.32011 Eigenvalues --- 0.32821 0.33773 0.34149 0.34440 0.34476 Eigenvalues --- 0.34511 0.34745 0.34795 0.35088 0.35258 Eigenvalues --- 0.35406 0.35411 0.35469 0.35489 0.35532 Eigenvalues --- 0.35591 0.35774 0.35866 0.36232 0.36471 Eigenvalues --- 0.37080 0.41366 0.41613 0.42529 0.42943 Eigenvalues --- 0.43361 0.43666 0.45564 0.46101 0.46639 Eigenvalues --- 0.47169 0.47343 0.47607 0.47682 0.48081 Eigenvalues --- 0.48304 0.48765 0.50598 0.52331 0.52990 Eigenvalues --- 0.53986 0.55856 0.57098 0.60936 0.63492 Eigenvalues --- 0.64604 0.66958 1.27259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.46966798D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59762 0.80209 0.13691 -0.53663 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00335419 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000893 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 3.30121 0.00000 -0.00001 0.00007 0.00006 3.30127 R2 3.23247 -0.00001 0.00002 -0.00001 0.00001 3.23248 R3 2.55165 -0.00000 -0.00001 0.00002 0.00002 2.55166 R4 2.53100 0.00000 0.00001 -0.00004 -0.00003 2.53097 R5 2.65419 -0.00000 0.00002 -0.00004 -0.00002 2.65417 R6 1.84548 -0.00000 -0.00000 -0.00001 -0.00001 1.84547 R7 2.55035 -0.00001 -0.00000 -0.00002 -0.00002 2.55033 R8 2.73664 0.00000 -0.00000 -0.00001 -0.00001 2.73663 R9 2.53372 0.00000 -0.00000 0.00002 0.00002 2.53374 R10 2.45377 0.00000 0.00002 -0.00002 -0.00000 2.45376 R11 2.60114 0.00000 -0.00002 0.00001 -0.00001 2.60114 R12 2.49965 -0.00000 0.00000 -0.00001 -0.00000 2.49965 R13 2.50134 0.00001 0.00000 -0.00001 -0.00001 2.50133 R14 2.55599 0.00001 0.00000 0.00002 0.00002 2.55601 R15 2.19714 0.00001 -0.00000 0.00001 0.00001 2.19715 R16 2.94779 -0.00000 -0.00002 0.00005 0.00004 2.94783 R17 2.92115 -0.00000 0.00001 0.00000 0.00001 2.92117 R18 2.89778 -0.00001 -0.00001 -0.00001 -0.00002 2.89776 R19 2.89054 -0.00001 -0.00001 -0.00001 -0.00001 2.89052 R20 2.84346 -0.00000 0.00000 -0.00001 -0.00000 2.84346 R21 2.06797 -0.00000 0.00000 -0.00001 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05970 -0.00000 -0.00000 -0.00001 -0.00001 2.05969 R24 2.63656 -0.00001 0.00001 -0.00002 -0.00002 2.63654 R25 2.63855 0.00000 -0.00000 0.00002 0.00002 2.63857 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00001 -0.00001 2.61656 R30 2.62896 -0.00000 0.00000 -0.00002 -0.00001 2.62895 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59449 0.00001 -0.00001 0.00000 -0.00001 2.59447 R33 2.77709 0.00001 -0.00004 0.00002 -0.00002 2.77707 R34 2.62014 -0.00000 -0.00000 0.00001 0.00001 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61850 0.00000 -0.00000 0.00002 0.00002 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04319 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04221 -0.00001 0.00002 -0.00001 0.00001 2.04222 R40 2.65106 0.00001 -0.00004 0.00003 -0.00001 2.65105 R41 2.65012 -0.00001 -0.00001 0.00001 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61611 0.00000 0.00001 -0.00000 0.00001 2.61613 R44 2.05015 -0.00001 0.00000 -0.00001 -0.00001 2.05014 R45 2.61782 0.00000 0.00001 -0.00001 -0.00000 2.61781 R46 2.04868 0.00000 0.00001 0.00000 0.00001 2.04869 R47 2.65020 -0.00000 -0.00000 0.00000 0.00000 2.65020 R48 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R49 2.64797 -0.00000 0.00001 0.00000 0.00001 2.64798 R50 2.05008 -0.00000 -0.00000 -0.00000 -0.00000 2.05008 R51 2.69909 -0.00000 0.00001 -0.00001 -0.00000 2.69909 A1 1.56383 -0.00000 0.00001 -0.00002 -0.00001 1.56382 A2 1.86915 -0.00000 -0.00003 0.00001 -0.00002 1.86912 A3 2.09768 0.00000 -0.00001 0.00003 0.00002 2.09771 A4 1.91099 0.00000 0.00001 -0.00001 0.00000 1.91099 A5 2.27381 -0.00001 -0.00001 -0.00002 -0.00003 2.27378 A6 1.95548 0.00000 -0.00004 0.00004 -0.00000 1.95548 A7 1.79358 -0.00000 -0.00002 0.00002 -0.00000 1.79358 A8 1.79155 -0.00001 -0.00002 0.00001 -0.00002 1.79153 A9 1.87378 -0.00000 -0.00001 0.00001 -0.00001 1.87377 A10 1.90488 -0.00000 -0.00004 -0.00000 -0.00004 1.90485 A11 1.93157 0.00000 -0.00000 0.00002 0.00002 1.93159 A12 1.91955 0.00000 0.00001 -0.00001 -0.00001 1.91955 A13 1.90867 0.00000 0.00001 -0.00003 -0.00002 1.90865 A14 1.92475 -0.00000 0.00003 0.00001 0.00005 1.92479 A15 1.94180 0.00000 0.00000 0.00001 0.00001 1.94182 A16 1.96965 -0.00000 -0.00004 -0.00002 -0.00005 1.96960 A17 1.85534 -0.00000 0.00000 -0.00003 -0.00002 1.85531 A18 1.92036 -0.00000 -0.00001 -0.00003 -0.00004 1.92033 A19 1.90030 -0.00000 0.00000 0.00003 0.00004 1.90033 A20 1.87284 0.00000 0.00004 0.00003 0.00007 1.87291 A21 1.94428 -0.00001 -0.00002 -0.00002 -0.00004 1.94424 A22 1.89318 0.00000 0.00001 0.00001 0.00002 1.89321 A23 1.87758 0.00000 -0.00000 0.00001 0.00000 1.87758 A24 1.89633 0.00000 -0.00002 -0.00003 -0.00004 1.89628 A25 1.94586 0.00000 0.00003 0.00001 0.00005 1.94590 A26 1.90567 -0.00000 -0.00000 0.00001 0.00001 1.90568 A27 2.14677 -0.00000 -0.00000 0.00002 0.00002 2.14679 A28 2.10650 0.00000 0.00000 -0.00001 -0.00001 2.10649 A29 2.02991 -0.00000 0.00000 -0.00002 -0.00002 2.02989 A30 1.92535 0.00000 -0.00000 -0.00000 -0.00000 1.92535 A31 1.93067 0.00000 0.00001 0.00001 0.00002 1.93069 A32 1.92000 -0.00000 -0.00000 -0.00001 -0.00002 1.91998 A33 1.89954 -0.00000 0.00000 0.00001 0.00001 1.89955 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00001 1.89641 A35 1.89111 0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00001 -0.00002 -0.00001 1.98260 A37 2.10913 0.00000 0.00006 0.00003 0.00009 2.10922 A38 2.19114 0.00000 -0.00007 -0.00001 -0.00008 2.19106 A39 2.08245 -0.00000 -0.00000 -0.00001 -0.00002 2.08243 A40 2.04285 0.00000 0.00001 -0.00001 -0.00000 2.04285 A41 2.15789 0.00000 -0.00000 0.00002 0.00002 2.15791 A42 2.13398 0.00000 0.00000 0.00000 0.00000 2.13398 A43 2.05660 0.00001 0.00001 -0.00000 0.00001 2.05661 A44 2.09258 -0.00001 -0.00002 -0.00000 -0.00002 2.09256 A45 2.00074 -0.00001 0.00006 -0.00004 0.00002 2.00076 A46 2.07736 -0.00002 0.00004 -0.00006 -0.00002 2.07734 A47 2.20509 0.00003 -0.00010 0.00010 -0.00000 2.20509 A48 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11048 0.00000 0.00000 0.00002 0.00002 2.11050 A50 2.12409 -0.00000 -0.00000 -0.00002 -0.00003 2.12407 A51 2.06647 0.00000 -0.00000 0.00001 0.00001 2.06648 A52 2.12151 -0.00000 -0.00001 0.00001 0.00000 2.12151 A53 2.09520 0.00000 0.00001 -0.00002 -0.00001 2.09519 A54 1.92676 0.00000 0.00001 -0.00000 0.00001 1.92676 A55 2.14395 -0.00001 0.00001 -0.00004 -0.00004 2.14391 A56 2.21245 0.00000 -0.00001 0.00005 0.00003 2.21248 A57 1.92209 0.00001 -0.00004 0.00004 -0.00000 1.92209 A58 2.10682 -0.00002 0.00011 -0.00006 0.00005 2.10687 A59 2.25427 0.00001 -0.00007 0.00002 -0.00005 2.25422 A60 2.06893 0.00000 -0.00000 0.00002 0.00001 2.06894 A61 2.08475 -0.00000 -0.00000 0.00001 0.00001 2.08476 A62 2.12950 -0.00000 0.00000 -0.00002 -0.00002 2.12948 A63 2.12491 0.00003 -0.00011 0.00009 -0.00002 2.12488 A64 2.08546 -0.00002 0.00005 -0.00008 -0.00002 2.08544 A65 2.07282 -0.00001 0.00006 -0.00001 0.00004 2.07286 A66 2.00186 0.00001 0.00003 -0.00001 0.00001 2.00187 A67 2.12298 -0.00000 -0.00002 0.00000 -0.00001 2.12297 A68 2.15834 -0.00000 -0.00001 0.00001 -0.00000 2.15834 A69 2.10943 0.00000 -0.00001 -0.00000 -0.00002 2.10941 A70 2.10161 0.00001 -0.00013 0.00006 -0.00007 2.10154 A71 2.07214 -0.00002 0.00014 -0.00006 0.00008 2.07222 A72 2.11022 0.00001 -0.00004 0.00001 -0.00002 2.11020 A73 2.07367 -0.00001 0.00003 -0.00004 -0.00001 2.07366 A74 2.09930 -0.00000 0.00001 0.00002 0.00003 2.09933 A75 2.09091 0.00000 -0.00002 -0.00000 -0.00003 2.09088 A76 2.09887 -0.00000 0.00002 0.00000 0.00002 2.09889 A77 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A78 2.09007 -0.00000 -0.00001 -0.00001 -0.00002 2.09005 A79 2.10011 0.00000 0.00001 0.00002 0.00003 2.10014 A80 2.09301 0.00000 -0.00001 -0.00001 -0.00001 2.09300 A81 2.09292 0.00000 0.00003 0.00001 0.00004 2.09296 A82 2.09455 -0.00000 -0.00001 -0.00002 -0.00002 2.09452 A83 2.09571 0.00000 -0.00002 0.00001 -0.00001 2.09570 A84 3.14150 0.00001 0.00003 -0.00004 -0.00001 3.14149 A85 3.14138 0.00000 0.00006 -0.00007 -0.00002 3.14136 D1 0.00673 0.00000 -0.00003 0.00000 -0.00002 0.00671 D2 3.12315 0.00000 -0.00007 0.00001 -0.00006 3.12309 D3 -0.00423 0.00000 -0.00008 0.00001 -0.00007 -0.00429 D4 3.13542 -0.00000 -0.00063 -0.00003 -0.00066 3.13476 D5 -2.81085 -0.00000 -0.00009 -0.00015 -0.00024 -2.81109 D6 -0.73083 0.00000 -0.00011 -0.00016 -0.00027 -0.73111 D7 1.39044 -0.00000 -0.00010 -0.00013 -0.00022 1.39021 D8 3.10531 0.00000 -0.00013 0.00010 -0.00003 3.10528 D9 -0.00004 0.00000 0.00017 -0.00012 0.00006 0.00002 D10 -0.98465 0.00000 -0.00007 0.00017 0.00011 -0.98455 D11 1.10174 0.00000 -0.00009 0.00013 0.00004 1.10178 D12 -3.12217 0.00000 -0.00009 0.00016 0.00007 -3.12210 D13 2.11215 0.00000 -0.00044 0.00043 -0.00001 2.11214 D14 -2.08465 -0.00000 -0.00046 0.00040 -0.00007 -2.08471 D15 -0.02536 -0.00000 -0.00046 0.00042 -0.00004 -0.02541 D16 -0.00511 -0.00001 -0.00020 0.00014 -0.00006 -0.00517 D17 -3.13938 -0.00000 -0.00003 -0.00001 -0.00003 -3.13941 D18 -3.10564 -0.00000 0.00015 -0.00010 0.00004 -3.10559 D19 0.04328 0.00000 0.00032 -0.00025 0.00007 0.04335 D20 -0.00720 -0.00000 0.00012 -0.00002 0.00010 -0.00710 D21 -3.12222 -0.00000 0.00017 -0.00003 0.00014 -3.12208 D22 0.00390 0.00000 -0.00019 0.00003 -0.00016 0.00374 D23 -3.13559 0.00000 0.00017 0.00005 0.00022 -3.13537 D24 0.00523 -0.00000 -0.00010 0.00006 -0.00004 0.00519 D25 -3.14119 -0.00000 -0.00007 0.00005 -0.00002 -3.14121 D26 0.00770 0.00000 0.00012 -0.00009 0.00003 0.00773 D27 -3.14158 -0.00000 -0.00005 0.00006 0.00001 -3.14157 D28 -0.00818 -0.00000 -0.00001 0.00002 0.00000 -0.00818 D29 3.13834 -0.00000 -0.00004 0.00003 -0.00002 3.13832 D30 -0.92475 -0.00000 -0.00032 0.00015 -0.00016 -0.92492 D31 1.24375 -0.00000 -0.00036 0.00012 -0.00024 1.24351 D32 -2.99110 -0.00000 -0.00032 0.00012 -0.00020 -2.99130 D33 -2.99533 0.00000 -0.00027 0.00016 -0.00011 -2.99544 D34 -0.82683 -0.00000 -0.00031 0.00012 -0.00019 -0.82701 D35 1.22151 0.00000 -0.00028 0.00013 -0.00015 1.22136 D36 1.17177 0.00000 -0.00032 0.00017 -0.00015 1.17162 D37 -2.94292 -0.00000 -0.00036 0.00013 -0.00023 -2.94314 D38 -0.89458 0.00000 -0.00033 0.00014 -0.00019 -0.89477 D39 1.16635 0.00000 0.00013 0.00007 0.00020 1.16655 D40 -0.91817 0.00000 0.00014 0.00008 0.00022 -0.91795 D41 -3.01912 0.00000 0.00013 0.00007 0.00021 -3.01892 D42 -3.06548 -0.00000 0.00010 0.00007 0.00016 -3.06532 D43 1.13318 -0.00000 0.00010 0.00008 0.00018 1.13336 D44 -0.96777 -0.00000 0.00010 0.00007 0.00017 -0.96760 D45 -0.95905 0.00000 0.00014 0.00003 0.00016 -0.95888 D46 -3.04357 0.00000 0.00014 0.00004 0.00018 -3.04339 D47 1.13866 -0.00000 0.00014 0.00004 0.00017 1.13884 D48 -3.09576 0.00000 0.00009 0.00008 0.00017 -3.09558 D49 0.04993 0.00000 0.00013 0.00011 0.00025 0.05018 D50 1.12670 0.00000 0.00010 0.00008 0.00018 1.12688 D51 -2.01079 0.00000 0.00014 0.00011 0.00025 -2.01054 D52 -0.98624 0.00000 0.00007 0.00010 0.00017 -0.98607 D53 2.15945 0.00000 0.00011 0.00014 0.00024 2.15970 D54 1.12660 -0.00000 -0.00007 -0.00001 -0.00008 1.12652 D55 -0.97604 -0.00000 -0.00008 -0.00003 -0.00011 -0.97614 D56 -3.06470 -0.00000 -0.00008 -0.00003 -0.00011 -3.06481 D57 -1.06951 0.00000 -0.00002 0.00002 -0.00000 -1.06951 D58 3.11104 0.00000 -0.00003 0.00001 -0.00002 3.11101 D59 1.02237 0.00000 -0.00003 0.00001 -0.00002 1.02235 D60 -3.11749 -0.00000 -0.00007 -0.00002 -0.00008 -3.11757 D61 1.06306 -0.00000 -0.00007 -0.00003 -0.00011 1.06295 D62 -1.02561 -0.00000 -0.00007 -0.00003 -0.00011 -1.02571 D63 1.92164 -0.00000 -0.00004 -0.00023 -0.00026 1.92138 D64 -1.24831 0.00000 -0.00009 -0.00022 -0.00030 -1.24861 D65 -2.18132 -0.00000 -0.00007 -0.00025 -0.00031 -2.18163 D66 0.93191 0.00000 -0.00012 -0.00023 -0.00035 0.93156 D67 -0.11635 -0.00000 -0.00005 -0.00020 -0.00025 -0.11660 D68 2.99689 0.00000 -0.00010 -0.00019 -0.00029 2.99660 D69 -0.00164 0.00000 0.00005 0.00004 0.00008 -0.00156 D70 3.14086 0.00000 0.00003 0.00005 0.00008 3.14094 D71 3.13602 0.00000 0.00001 0.00000 0.00001 3.13604 D72 -0.00466 0.00000 -0.00001 0.00002 0.00001 -0.00465 D73 3.14156 -0.00000 -0.00003 -0.00004 -0.00007 3.14149 D74 0.00829 0.00000 -0.00002 -0.00004 -0.00007 0.00822 D75 0.00380 -0.00000 0.00001 -0.00001 -0.00000 0.00380 D76 -3.12947 0.00000 0.00001 -0.00001 0.00000 -3.12947 D77 -3.13859 -0.00000 -0.00001 0.00000 -0.00001 -3.13860 D78 0.00300 -0.00000 -0.00001 0.00001 0.00000 0.00300 D79 0.00211 -0.00000 0.00001 -0.00001 -0.00000 0.00211 D80 -3.13949 0.00000 0.00001 -0.00000 0.00001 -3.13948 D81 -0.00053 -0.00000 -0.00000 -0.00000 -0.00001 -0.00054 D82 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D83 3.13258 -0.00000 -0.00001 -0.00000 -0.00001 3.13257 D84 -0.00770 -0.00000 -0.00001 0.00001 0.00000 -0.00769 D85 0.00123 -0.00000 0.00016 -0.00002 0.00014 0.00137 D86 -3.13821 -0.00000 0.00078 0.00002 0.00080 -3.13741 D87 3.14053 -0.00000 -0.00023 -0.00005 -0.00027 3.14026 D88 0.00110 -0.00000 0.00039 -0.00000 0.00038 0.00148 D89 -3.07051 -0.00000 0.00594 -0.00000 0.00594 -3.06457 D90 0.07141 -0.00000 0.00592 0.00002 0.00594 0.07735 D91 0.07346 -0.00000 0.00635 0.00002 0.00637 0.07983 D92 -3.06780 -0.00000 0.00633 0.00004 0.00636 -3.06144 D93 -3.14150 0.00000 -0.00000 -0.00001 -0.00001 -3.14151 D94 0.00151 -0.00000 -0.00000 -0.00001 -0.00001 0.00150 D95 0.00010 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 D96 -3.14008 -0.00000 -0.00000 -0.00001 -0.00002 -3.14010 D97 3.14076 0.00000 -0.00000 0.00001 0.00001 3.14077 D98 -0.00226 0.00000 0.00000 0.00001 0.00001 -0.00224 D99 -0.00213 -0.00000 -0.00001 0.00000 -0.00000 -0.00213 D100 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.13813 -0.00000 0.00032 0.00001 0.00034 -3.13779 D102 0.00878 -0.00000 0.00076 0.00003 0.00078 0.00957 D103 0.00314 -0.00000 0.00034 -0.00000 0.00034 0.00348 D104 -3.13314 -0.00000 0.00078 0.00001 0.00079 -3.13235 D105 3.13884 -0.00000 -0.00025 -0.00003 -0.00028 3.13856 D106 -0.00108 -0.00000 -0.00018 -0.00003 -0.00021 -0.00130 D107 -0.00244 0.00000 -0.00027 -0.00001 -0.00028 -0.00272 D108 3.14083 0.00000 -0.00020 -0.00001 -0.00022 3.14061 D109 -0.00169 0.00000 -0.00018 0.00001 -0.00017 -0.00186 D110 -3.14073 0.00000 0.00004 0.00001 0.00005 -3.14068 D111 3.13467 0.00000 -0.00061 0.00000 -0.00061 3.13406 D112 -0.00437 0.00000 -0.00038 -0.00000 -0.00039 -0.00476 D113 0.00030 -0.00000 0.00004 0.00001 0.00005 0.00035 D114 -3.14028 -0.00000 0.00011 0.00001 0.00012 -3.14016 D115 3.14020 0.00000 -0.00003 0.00001 -0.00002 3.14018 D116 -0.00039 0.00000 0.00004 0.00001 0.00006 -0.00033 D117 -0.00050 -0.00000 -0.00005 -0.00002 -0.00007 -0.00057 D118 -3.14114 -0.00000 0.00005 -0.00001 0.00004 -3.14110 D119 3.13855 0.00000 -0.00028 -0.00001 -0.00029 3.13826 D120 -0.00209 0.00000 -0.00017 -0.00001 -0.00018 -0.00227 D121 0.00119 -0.00000 0.00012 0.00000 0.00013 0.00132 D122 -3.14135 0.00000 0.00002 0.00000 0.00002 -3.14134 D123 -3.14141 -0.00000 0.00005 0.00000 0.00005 -3.14135 D124 -0.00076 0.00000 -0.00006 0.00000 -0.00005 -0.00082 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.022316 0.000006 NO RMS Displacement 0.003354 0.000004 NO Predicted change in Energy=-1.224268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751692 -1.693972 2.570372 2 9 0 -3.565863 -1.125982 1.732847 3 9 0 -6.997333 -1.099394 -1.442646 4 8 0 -0.862629 0.286990 -1.251269 5 7 0 -2.133569 2.034960 0.729896 6 7 0 1.550248 -1.021122 0.232984 7 7 0 -1.830107 2.736110 -0.382605 8 7 0 -3.511688 3.734228 0.735602 9 7 0 8.651949 0.928005 -1.677725 10 6 0 -1.554068 -0.209541 -0.134103 11 6 0 -0.884711 -1.560951 0.264664 12 6 0 -1.433319 0.802858 1.027796 13 6 0 -3.028997 -0.453975 -0.475041 14 6 0 -0.803180 -2.513133 -0.929647 15 6 0 0.479345 -1.380109 0.873558 16 6 0 -3.962563 -0.896159 0.462781 17 6 0 -3.505533 -0.242892 -1.770389 18 6 0 2.651115 -0.965709 1.057403 19 6 0 -5.297103 -1.120372 0.169680 20 6 0 -4.836452 -0.454338 -2.115819 21 6 0 -3.137598 2.640423 1.380338 22 6 0 2.403439 -1.299027 2.366032 23 6 0 -5.711125 -0.890032 -1.133386 24 6 0 3.947006 -0.567009 0.490550 25 6 0 -2.686472 3.743162 -0.336042 26 6 0 5.122567 -0.578859 1.256039 27 6 0 4.018791 -0.162309 -0.850247 28 6 0 6.333013 -0.195231 0.704498 29 6 0 5.224285 0.222930 -1.413625 30 6 0 6.390616 0.209248 -0.637097 31 6 0 7.637184 0.605368 -1.210842 32 1 0 -1.526483 -2.007446 1.030370 33 1 0 -0.376087 1.033851 1.181672 34 1 0 -1.850580 0.402181 1.951549 35 1 0 -0.148073 -2.101002 -1.698603 36 1 0 -1.794363 -2.675826 -1.360591 37 1 0 -0.403629 -3.479321 -0.611004 38 1 0 -1.064117 1.240564 -1.313022 39 1 0 -2.798528 0.089898 -2.521920 40 1 0 -5.985087 -1.462345 0.933606 41 1 0 -5.193890 -0.287433 -3.125628 42 1 0 -3.551218 2.260380 2.304184 43 1 0 3.086254 -1.330938 3.203081 44 1 0 -2.706638 4.506530 -1.101843 45 1 0 5.099161 -0.895346 2.293472 46 1 0 3.110938 -0.153754 -1.442743 47 1 0 7.236151 -0.208941 1.305122 48 1 0 5.268847 0.535598 -2.451488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434562 0.000000 3 F 8.746726 4.675409 0.000000 4 O 4.597301 4.267190 6.292318 0.000000 5 N 5.061325 3.612331 6.180640 2.931843 0.000000 6 N 2.560039 5.332464 8.710626 3.120279 4.812179 7 N 5.917041 4.733259 6.521886 2.772864 1.349577 8 N 7.141998 4.961761 6.344950 4.780023 2.187866 9 N 9.345328 12.850128 15.781813 9.545678 11.106277 10 C 3.851525 2.893559 5.668620 1.404526 2.473884 11 C 2.830511 3.087610 6.363339 2.390278 3.834927 12 C 3.658958 2.960619 6.378079 2.405399 1.448161 13 C 5.010563 2.369512 4.135276 2.417584 2.906625 14 C 3.916476 4.079887 6.374116 2.819161 5.020873 15 C 1.746957 4.143267 7.832261 3.015792 4.302401 16 C 5.225193 1.350281 3.589120 3.734622 3.465261 17 C 6.250744 3.613330 3.610218 2.745032 3.649976 18 C 2.535202 6.255615 9.967982 4.386984 5.657250 19 C 6.533013 2.332535 2.343249 4.864599 4.503100 20 C 7.397596 4.108252 2.353436 4.133798 4.647610 21 C 5.943882 3.807030 6.070668 4.199939 1.340797 22 C 1.710557 6.005284 10.144969 5.125185 5.863177 23 C 7.492139 3.587913 1.339329 4.990711 4.982601 24 C 3.975642 7.635374 11.126510 5.186120 6.618226 25 C 7.059082 5.363040 6.577115 4.013623 2.088033 26 C 4.698456 8.718686 12.427623 6.546668 7.730483 27 C 4.971977 8.070192 11.071767 4.918429 6.721336 28 C 6.072796 9.995575 13.532400 7.472270 8.755421 29 C 6.288945 9.433268 12.292979 6.089416 7.875033 30 C 6.760737 10.321383 13.475853 7.279617 8.824036 31 C 8.185019 11.712008 14.735298 8.505870 10.063687 32 H 2.767662 2.330133 6.072114 3.303183 4.098766 33 H 3.262114 3.891445 7.434963 2.591086 2.072453 34 H 3.398325 2.307663 6.345420 3.353709 2.058759 35 H 4.381712 4.940324 6.926838 2.532431 5.190953 36 H 4.785279 3.887105 5.437165 3.107790 5.164950 37 H 3.826668 4.586018 7.059222 3.847820 5.932790 38 H 5.195133 4.597454 6.379283 0.976583 2.438915 39 H 6.458923 4.491126 4.495465 2.324028 3.847044 40 H 6.936631 2.569937 2.608247 5.837245 5.206423 41 H 8.353006 5.192149 2.596942 4.754262 5.442806 42 H 5.850024 3.434252 6.099387 4.874836 2.130476 43 H 2.445873 6.815735 11.104734 6.168679 6.685242 44 H 7.993211 6.363876 7.067714 4.607299 3.129270 45 H 4.428878 8.686203 12.661965 7.036053 7.958884 46 H 4.903407 7.457162 10.152407 4.002518 6.084051 47 H 6.771587 10.849305 14.523608 8.507134 9.651820 48 H 7.112998 9.915725 12.415720 6.252785 8.195428 6 7 8 9 10 6 N 0.000000 7 N 5.091418 0.000000 8 N 6.963417 2.252630 0.000000 9 N 7.608157 10.715413 12.714287 0.000000 10 C 3.229582 2.968975 4.487982 10.384583 0.000000 11 C 2.494283 4.447186 5.929732 10.045679 1.559924 12 C 3.586127 2.425723 3.605263 10.442612 1.545814 13 C 4.668238 3.409183 4.386308 11.823740 1.533428 14 C 3.019343 5.376651 7.009892 10.089625 2.550148 15 C 1.298476 4.884134 6.488746 8.867237 2.553503 16 C 5.519014 4.295978 4.660280 12.924212 2.574599 17 C 5.493639 3.688828 4.700800 12.214089 2.546912 18 C 1.376461 5.988192 7.757133 6.861274 4.435656 19 C 6.848363 5.215125 5.203375 14.219171 3.864221 20 C 6.828474 4.713926 5.237336 13.566126 3.842027 21 C 6.057990 2.196965 1.323645 12.299494 3.594912 22 C 2.314101 6.462217 7.936037 7.768881 4.806196 23 C 7.389973 5.364222 5.451094 14.487908 4.329291 24 C 2.452958 6.711783 8.613525 5.391936 5.547954 25 C 6.400937 1.322757 1.352583 11.759465 4.116672 26 C 3.742151 7.874887 9.665605 4.830543 6.829813 27 C 2.829249 6.544396 8.625893 4.831114 5.618883 28 C 4.876398 8.741343 10.599988 3.509147 7.931551 29 C 4.213969 7.559334 9.657413 3.509381 6.911605 30 C 5.069518 8.604074 10.600255 2.590974 7.971600 31 C 6.463814 9.739386 11.742051 1.162679 9.289917 32 H 3.327903 4.958831 6.082331 10.933944 2.142246 33 H 2.972153 2.731084 4.162092 9.470628 2.159845 34 H 4.067541 3.300897 3.916676 11.124353 2.193643 35 H 2.789528 5.287603 7.161646 9.306756 2.828800 36 H 4.057579 5.499707 6.959312 11.055026 2.764882 37 H 3.251568 6.381111 7.969233 10.127483 3.498915 38 H 3.786854 1.920696 4.050410 9.727931 1.932022 39 H 5.266471 3.537929 4.939756 11.512103 2.709246 40 H 7.580688 6.051719 5.758584 15.059072 4.726886 41 H 7.569807 5.289709 5.823458 13.974297 4.712068 42 H 6.409609 3.226047 2.152729 12.905352 4.004293 43 H 3.358091 7.319059 8.676243 7.739641 5.824682 44 H 7.103364 2.102379 2.149595 11.922876 4.950380 45 H 4.105631 8.268229 9.899830 5.631813 7.115399 46 H 2.448702 5.821437 7.982528 5.650507 4.845403 47 H 5.842826 9.680847 11.462504 3.492063 8.907263 48 H 4.843319 7.714770 9.873528 3.492574 7.244148 11 12 13 14 15 11 C 0.000000 12 C 2.543804 0.000000 13 C 2.523990 2.526725 0.000000 14 C 1.529600 3.901853 3.066114 0.000000 15 C 1.504694 2.906444 3.871034 2.485993 0.000000 16 C 3.155055 3.098867 1.395199 3.812500 4.487036 17 C 3.570355 3.635589 1.396270 3.628161 4.915585 18 C 3.672168 4.450990 5.905416 4.274932 2.218583 19 C 4.435351 4.400455 2.450317 4.831526 5.824969 20 C 4.744212 4.800435 2.441116 4.681124 6.168559 21 C 4.896098 2.530908 3.609643 6.111029 5.431738 22 C 3.911046 4.574878 6.188471 4.755835 2.436430 23 C 5.069414 5.082933 2.795957 5.173383 6.526095 24 C 4.938059 5.577909 7.043420 5.326221 3.582248 25 C 5.633899 3.475030 4.213385 6.560517 6.142755 26 C 6.167229 6.703796 8.334280 6.605537 4.727346 27 C 5.219536 5.846716 7.063793 5.365080 4.120948 28 C 7.358952 7.836875 9.439571 7.679085 5.974775 29 C 6.581696 7.114812 8.334016 6.637064 5.505942 30 C 7.541695 8.021110 9.444324 7.697250 6.304860 31 C 8.915870 9.344759 10.743884 9.002437 7.715018 32 H 1.094319 2.811849 2.633834 2.149547 2.107484 33 H 2.798679 1.093058 3.463562 4.149840 2.579516 34 H 2.762675 1.089940 2.830197 4.230531 3.125247 35 H 2.165343 4.185393 3.536881 1.091014 2.743967 36 H 2.170683 4.235090 2.691680 1.092989 3.440937 37 H 2.162955 4.699254 4.007962 1.093021 2.718502 38 H 3.220212 2.409839 2.726615 3.782236 3.745842 39 H 3.762054 3.869443 2.130406 3.645891 4.943141 40 H 5.145002 5.085136 3.426305 5.606070 6.465234 41 H 5.628939 5.708025 3.426384 5.390214 7.026594 42 H 5.086499 2.870371 3.919762 6.387159 5.616519 43 H 4.945277 5.450825 7.189850 5.796958 3.496437 44 H 6.480824 4.458013 5.010330 7.275195 6.978912 45 H 6.353409 6.867250 8.598048 6.916890 4.857350 46 H 4.567346 5.260127 6.222972 4.598941 3.714091 47 H 8.298126 8.732718 10.421243 8.656463 6.871122 48 H 7.045514 7.556181 8.587189 6.962778 6.137197 16 17 18 19 20 16 C 0.000000 17 C 2.371220 0.000000 18 C 6.640720 6.813457 0.000000 19 C 1.384621 2.782726 7.999134 0.000000 20 C 2.758272 1.391178 8.148283 2.424727 0.000000 21 C 3.745650 4.286719 6.827714 4.502525 4.968577 22 C 6.656625 7.289812 1.372936 8.009634 8.556665 23 C 2.367542 2.385204 8.644788 1.386525 1.385661 24 C 7.916463 7.794693 1.469563 9.266214 9.162696 25 C 4.877482 4.314724 7.252931 5.543024 5.040737 26 C 9.125214 9.149658 2.509419 10.490135 10.515084 27 C 8.121859 7.580805 2.480951 9.420404 8.949988 28 C 10.322239 10.145163 3.778167 11.679106 11.522946 29 C 9.443064 8.749514 3.760326 10.724315 10.107928 30 C 10.469956 9.971086 4.270331 11.790740 11.343458 31 C 11.815656 11.188958 5.698605 13.121730 12.551237 32 H 2.737079 3.856753 4.305610 3.968030 4.823541 33 H 4.135766 4.487558 3.630102 5.466370 5.743084 34 H 2.891815 4.124054 4.789142 4.167943 5.117865 35 H 4.546819 3.838003 4.089000 5.564587 4.986629 36 H 3.345593 3.002533 5.341673 4.126785 3.841834 37 H 4.526782 4.630384 4.293400 5.488187 5.573591 38 H 4.014978 2.893154 4.928439 5.068589 4.212801 39 H 3.351974 1.084161 6.604883 3.866826 2.148080 40 H 2.152405 3.866115 8.651356 1.083444 3.410929 41 H 3.842316 2.165457 8.916385 3.400513 1.084128 42 H 3.677460 4.782323 7.101482 4.362763 5.343964 43 H 7.575229 8.328920 2.219610 8.917765 9.582713 44 H 5.763197 4.862324 7.956963 6.323709 5.493129 45 H 9.244797 9.538418 2.743309 10.613361 10.879005 46 H 7.363192 6.625178 2.668603 8.615649 7.981503 47 H 11.251356 11.173348 4.653667 12.617544 12.550331 48 H 9.785797 8.835139 4.628041 11.011451 10.159218 21 22 23 24 25 21 C 0.000000 22 C 6.869785 0.000000 23 C 5.040433 8.846432 0.000000 24 C 7.827577 2.536904 9.799031 0.000000 25 C 2.089380 7.657158 5.590239 7.953858 0.000000 26 C 8.866203 3.023968 11.098426 1.402874 9.066183 27 C 8.002794 3.774379 9.761199 1.402381 7.776738 28 C 9.909095 4.406882 12.203353 2.424257 9.896705 29 C 9.141750 4.955738 10.995473 2.425146 8.725440 30 C 10.038303 5.214524 12.161697 2.800963 9.745395 31 C 11.267280 6.619126 13.432036 4.229257 10.825383 32 H 4.931618 4.210717 4.841662 5.685538 6.023467 33 H 3.201013 3.817171 6.125639 4.661495 3.870620 34 H 2.644320 4.600280 5.107882 6.056884 4.134483 35 H 6.395174 4.865660 5.721317 4.890317 6.515697 36 H 6.130210 5.779692 4.310651 6.390395 6.561172 37 H 6.992231 4.636384 5.928475 5.350047 7.579660 38 H 3.676019 5.657641 5.115310 5.624193 3.138395 39 H 4.674159 7.271977 3.372167 7.416787 4.258751 40 H 5.014027 8.511515 2.162188 9.982204 6.292073 41 H 5.753642 9.428736 2.144687 9.834169 5.505872 42 H 1.081206 6.937661 5.138792 8.216250 3.149163 43 H 7.604633 1.080696 9.818005 2.946574 8.461457 44 H 3.135172 8.476056 6.176635 8.517481 1.081475 45 H 9.009977 2.726745 11.340444 2.164669 9.436428 46 H 7.404148 4.039675 8.858138 2.146488 7.072532 47 H 10.758216 5.066451 13.192505 3.407377 10.806063 48 H 9.475310 5.897873 11.150318 3.408606 8.834630 26 27 28 29 30 26 C 0.000000 27 C 2.414182 0.000000 28 C 1.384394 2.788179 0.000000 29 C 2.789322 1.385288 2.427052 0.000000 30 C 2.411022 2.410196 1.402427 1.401253 0.000000 31 C 3.716341 3.716467 2.451601 2.451420 1.428294 32 H 6.804532 6.139325 8.072297 7.518016 8.388959 33 H 5.730755 4.987428 6.837423 6.225539 7.055222 34 H 7.076082 6.528263 8.299592 7.836469 8.640348 35 H 6.231089 4.673435 7.170170 5.860385 7.015590 36 H 7.686868 6.353816 8.744837 7.593880 8.708672 37 H 6.514397 5.533317 7.609082 6.784120 7.730976 38 H 6.941572 5.293218 7.800604 6.371005 7.556026 39 H 8.801361 7.023812 9.688969 8.100096 9.381214 40 H 11.147398 10.244501 12.385219 11.575823 12.586475 41 H 11.212190 9.490337 12.146928 10.570232 11.859185 42 H 9.186644 8.551309 10.309561 9.745910 10.568744 43 H 2.916019 4.320276 4.251375 5.319742 5.295087 44 H 9.628978 8.191016 10.348174 9.019201 10.071874 45 H 1.084887 3.404043 2.130114 3.874115 3.387657 46 H 3.392755 1.084122 3.872226 2.146853 3.396634 47 H 2.146273 3.872880 1.084710 3.409649 2.159173 48 H 3.874167 2.147950 3.409811 1.084853 2.157982 31 32 33 34 35 31 C 0.000000 32 H 9.788903 0.000000 33 H 8.373782 3.255118 0.000000 34 H 10.002982 2.599983 1.779283 0.000000 35 H 8.256669 3.058768 4.263248 4.742159 0.000000 36 H 9.987128 2.497035 4.715539 4.521898 1.776216 37 H 9.038758 2.474131 4.856250 4.870975 1.774245 38 H 8.725053 4.031729 2.596076 3.461045 3.486241 39 H 10.530371 4.316911 4.525026 4.583455 3.535931 40 H 13.944187 4.492844 6.144381 4.648313 6.434838 41 H 13.003844 5.803502 6.596200 6.118089 5.548486 42 H 11.843767 4.892493 3.584113 2.543507 6.828276 43 H 6.628948 5.143508 4.654688 5.379810 5.922869 44 H 11.055569 6.954925 4.765019 5.186687 7.110686 45 H 4.579729 6.836033 5.910688 7.078091 6.702517 46 H 4.595318 5.572982 4.522975 6.037130 3.805048 47 H 2.674696 8.949518 7.714010 9.130171 8.193231 48 H 2.674527 8.047789 6.731522 8.372023 6.071369 36 37 38 39 40 36 H 0.000000 37 H 1.772463 0.000000 38 H 3.984173 4.817301 0.000000 39 H 3.163268 4.703878 2.407000 0.000000 40 H 4.929305 6.132429 6.047231 4.950180 0.000000 41 H 4.514040 6.281567 4.761863 2.498920 4.299278 42 H 6.394001 7.165878 4.506648 5.344981 4.654125 43 H 6.815882 5.598399 6.650818 8.332171 9.351845 44 H 7.244683 8.325778 3.661831 4.640226 7.107654 45 H 8.002684 6.737477 7.453516 9.302268 11.181738 46 H 5.516300 4.909518 4.403638 6.012136 9.491950 47 H 9.733536 8.528374 8.823276 10.743852 13.285714 48 H 7.835319 7.189154 6.472983 8.079984 11.920640 41 42 43 44 45 41 H 0.000000 42 H 6.218728 0.000000 43 H 10.473883 7.600106 0.000000 44 H 5.767513 4.166477 9.282564 0.000000 45 H 11.648309 9.208028 2.251427 10.081613 0.000000 46 H 8.474676 8.015723 4.792708 7.461812 4.296777 47 H 13.196349 11.111391 4.699231 11.264467 2.452492 48 H 10.516687 10.167833 6.342067 9.011004 4.958935 46 47 48 46 H 0.000000 47 H 4.956934 0.000000 48 H 2.479787 4.305432 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758405 0.0624223 0.0596290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6271439706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000030 0.000195 -0.000047 Rot= 1.000000 0.000117 0.000012 -0.000015 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3442 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 589. Error on total polarization charges = 0.01065 SCF Done: E(RPBE1PBE) = -1793.75127016 A.U. after 7 cycles NFock= 7 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 0.000009340 -0.000001369 -0.000005766 2 9 -0.000000003 -0.000000444 -0.000008351 3 9 -0.000012452 0.000000010 -0.000002733 4 8 0.000003899 0.000003211 -0.000003854 5 7 -0.000002235 0.000012338 0.000007923 6 7 0.000003916 0.000002765 -0.000004331 7 7 -0.000004616 -0.000000352 0.000004252 8 7 -0.000003643 0.000013051 0.000006365 9 7 0.000001681 0.000002796 -0.000005274 10 6 -0.000007560 -0.000009460 0.000008439 11 6 -0.000002212 0.000007783 -0.000005031 12 6 0.000001486 -0.000009565 -0.000000299 13 6 0.000003493 0.000003412 0.000000332 14 6 -0.000000110 0.000008312 0.000002992 15 6 -0.000002470 -0.000004103 0.000001731 16 6 0.000008647 -0.000001191 0.000008365 17 6 0.000006453 0.000002036 0.000007825 18 6 0.000008351 0.000003411 -0.000002297 19 6 -0.000010325 -0.000001014 -0.000007242 20 6 -0.000006211 0.000002789 -0.000002917 21 6 0.000005000 -0.000018668 -0.000001038 22 6 -0.000007928 -0.000008348 -0.000004475 23 6 0.000017513 0.000002540 0.000010512 24 6 -0.000009345 -0.000003490 -0.000006797 25 6 0.000002762 -0.000004416 0.000003631 26 6 -0.000005295 0.000000755 -0.000004570 27 6 -0.000000373 -0.000004436 0.000011510 28 6 0.000004706 0.000000340 -0.000006297 29 6 0.000005384 0.000004416 -0.000005103 30 6 -0.000002204 -0.000000279 -0.000001367 31 6 -0.000000095 0.000002658 0.000004837 32 1 -0.000000492 -0.000004536 -0.000002742 33 1 -0.000000001 -0.000001876 0.000003194 34 1 0.000000337 -0.000002728 0.000002815 35 1 -0.000001122 0.000000176 -0.000004019 36 1 -0.000001884 0.000001347 -0.000003835 37 1 0.000000953 -0.000000260 -0.000004273 38 1 -0.000001279 0.000001138 0.000001862 39 1 -0.000003897 0.000002521 -0.000002131 40 1 0.000001998 -0.000001031 0.000000061 41 1 0.000001279 0.000004277 0.000002288 42 1 0.000001346 -0.000002949 0.000004433 43 1 -0.000006861 -0.000007211 -0.000001484 44 1 -0.000000735 0.000002189 0.000007419 45 1 0.000009469 0.000001352 -0.000001986 46 1 -0.000001843 0.000001722 -0.000001748 47 1 -0.000001794 -0.000002188 -0.000002520 48 1 -0.000001030 0.000002569 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018668 RMS 0.000005307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017585 RMS 0.000003299 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= 1.13D-07 DEPred=-1.22D-07 R=-9.20D-01 Trust test=-9.20D-01 RLast= 1.25D-02 DXMaxT set to 1.06D-01 ITU= -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00014 0.00235 0.00312 0.00359 0.00531 Eigenvalues --- 0.00773 0.00981 0.01291 0.01333 0.01495 Eigenvalues --- 0.01684 0.01781 0.01910 0.01990 0.02049 Eigenvalues --- 0.02073 0.02115 0.02137 0.02167 0.02173 Eigenvalues --- 0.02179 0.02187 0.02195 0.02212 0.02217 Eigenvalues --- 0.02233 0.02243 0.02269 0.02276 0.02285 Eigenvalues --- 0.02353 0.02487 0.02520 0.02913 0.03903 Eigenvalues --- 0.04691 0.04841 0.04859 0.05352 0.05473 Eigenvalues --- 0.05610 0.05704 0.05817 0.05979 0.06785 Eigenvalues --- 0.06900 0.08068 0.08178 0.09416 0.12686 Eigenvalues --- 0.14188 0.15566 0.15839 0.15975 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16037 Eigenvalues --- 0.16073 0.16266 0.16282 0.16613 0.17015 Eigenvalues --- 0.17782 0.18737 0.20010 0.21005 0.22045 Eigenvalues --- 0.22441 0.22920 0.23489 0.23773 0.24036 Eigenvalues --- 0.24236 0.24585 0.24865 0.25001 0.25005 Eigenvalues --- 0.25160 0.25474 0.25769 0.26072 0.26544 Eigenvalues --- 0.27403 0.28570 0.29478 0.29782 0.31948 Eigenvalues --- 0.32296 0.33216 0.33831 0.34436 0.34467 Eigenvalues --- 0.34520 0.34707 0.34806 0.35069 0.35126 Eigenvalues --- 0.35402 0.35411 0.35423 0.35489 0.35499 Eigenvalues --- 0.35588 0.35755 0.35834 0.35943 0.36907 Eigenvalues --- 0.37118 0.41253 0.41807 0.42724 0.42929 Eigenvalues --- 0.43088 0.43609 0.45485 0.46093 0.46505 Eigenvalues --- 0.46982 0.47256 0.47491 0.47647 0.47956 Eigenvalues --- 0.48250 0.48748 0.50511 0.51977 0.52375 Eigenvalues --- 0.53766 0.54729 0.56957 0.57230 0.61730 Eigenvalues --- 0.64429 0.66942 1.26667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.42739712D-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. 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=T Rises=F RFO-DIIS coefs: -1.82835 3.00000 -0.17165 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01937768 RMS(Int)= 0.00018007 Iteration 2 RMS(Cart)= 0.00030144 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30127 -0.00001 -0.00017 0.00004 -0.00013 3.30114 R2 3.23248 -0.00001 -0.00003 -0.00008 -0.00010 3.23238 R3 2.55166 -0.00001 -0.00004 0.00003 -0.00001 2.55165 R4 2.53097 0.00001 0.00008 -0.00003 0.00005 2.53101 R5 2.65417 0.00001 0.00007 -0.00008 -0.00002 2.65415 R6 1.84547 -0.00000 0.00003 0.00001 0.00003 1.84551 R7 2.55033 -0.00000 0.00005 -0.00001 0.00004 2.55037 R8 2.73663 0.00001 0.00003 0.00001 0.00003 2.73666 R9 2.53374 -0.00001 -0.00006 0.00002 -0.00004 2.53370 R10 2.45376 0.00000 0.00001 -0.00005 -0.00004 2.45372 R11 2.60114 0.00000 0.00001 0.00008 0.00009 2.60123 R12 2.49965 -0.00000 0.00001 -0.00002 -0.00000 2.49965 R13 2.50133 0.00001 0.00002 -0.00001 0.00001 2.50133 R14 2.55601 0.00000 -0.00005 0.00002 -0.00003 2.55598 R15 2.19715 0.00000 -0.00002 0.00001 -0.00001 2.19714 R16 2.94783 -0.00001 -0.00009 0.00005 -0.00004 2.94779 R17 2.92117 -0.00000 -0.00002 0.00000 -0.00002 2.92114 R18 2.89776 -0.00001 0.00007 0.00005 0.00012 2.89788 R19 2.89052 -0.00001 0.00004 0.00001 0.00005 2.89057 R20 2.84346 -0.00000 0.00002 -0.00000 0.00001 2.84347 R21 2.06796 0.00000 0.00001 -0.00003 -0.00002 2.06794 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00002 -0.00001 0.00001 2.05970 R24 2.63654 -0.00000 0.00005 -0.00001 0.00004 2.63659 R25 2.63857 -0.00000 -0.00006 0.00004 -0.00002 2.63855 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R29 2.61656 0.00001 0.00001 -0.00000 0.00001 2.61656 R30 2.62895 0.00000 0.00004 -0.00002 0.00002 2.62897 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59447 0.00000 0.00003 0.00004 0.00008 2.59455 R33 2.77707 -0.00000 0.00006 0.00012 0.00018 2.77725 R34 2.62015 -0.00001 -0.00001 0.00000 -0.00001 2.62014 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04742 R36 2.61852 -0.00000 -0.00004 0.00002 -0.00002 2.61850 R37 2.04870 -0.00000 -0.00001 0.00001 0.00000 2.04871 R38 2.04318 -0.00000 0.00001 -0.00000 0.00001 2.04319 R39 2.04222 -0.00000 -0.00004 -0.00007 -0.00011 2.04211 R40 2.65105 0.00001 0.00004 0.00012 0.00016 2.65121 R41 2.65012 -0.00001 0.00001 0.00006 0.00007 2.65018 R42 2.04369 0.00000 0.00001 -0.00000 0.00000 2.04369 R43 2.61613 0.00000 -0.00004 -0.00004 -0.00008 2.61605 R44 2.05014 -0.00000 0.00002 -0.00002 -0.00000 2.05014 R45 2.61781 0.00001 0.00001 -0.00002 -0.00002 2.61780 R46 2.04869 0.00000 -0.00003 -0.00003 -0.00006 2.04864 R47 2.65020 -0.00001 0.00001 0.00002 0.00003 2.65023 R48 2.04981 -0.00000 0.00001 -0.00001 -0.00000 2.04980 R49 2.64798 -0.00000 -0.00004 -0.00003 -0.00007 2.64792 R50 2.05008 -0.00000 0.00001 0.00000 0.00001 2.05009 R51 2.69909 0.00000 0.00000 -0.00003 -0.00003 2.69906 A1 1.56382 0.00000 0.00002 -0.00003 -0.00001 1.56382 A2 1.86912 -0.00000 0.00006 0.00000 0.00006 1.86918 A3 2.09771 0.00000 -0.00007 0.00000 -0.00006 2.09764 A4 1.91099 0.00000 -0.00001 0.00000 -0.00000 1.91099 A5 2.27378 -0.00000 0.00008 0.00002 0.00009 2.27387 A6 1.95548 0.00000 0.00001 0.00013 0.00013 1.95561 A7 1.79358 0.00000 0.00001 0.00001 0.00002 1.79359 A8 1.79153 -0.00000 0.00005 0.00001 0.00005 1.79159 A9 1.87377 -0.00000 0.00002 -0.00004 -0.00002 1.87375 A10 1.90485 0.00000 0.00010 0.00005 0.00014 1.90499 A11 1.93159 0.00000 -0.00006 0.00003 -0.00004 1.93155 A12 1.91955 0.00000 0.00001 0.00001 0.00002 1.91956 A13 1.90865 0.00000 0.00005 -0.00000 0.00005 1.90871 A14 1.92479 -0.00000 -0.00012 -0.00004 -0.00015 1.92464 A15 1.94182 -0.00000 -0.00003 -0.00002 -0.00005 1.94176 A16 1.96960 0.00000 0.00015 0.00008 0.00023 1.96983 A17 1.85531 0.00000 0.00005 -0.00002 0.00003 1.85535 A18 1.92033 0.00000 0.00010 0.00003 0.00012 1.92045 A19 1.90033 -0.00000 -0.00009 -0.00000 -0.00009 1.90024 A20 1.87291 0.00000 -0.00019 -0.00007 -0.00026 1.87264 A21 1.94424 -0.00000 0.00010 0.00003 0.00014 1.94438 A22 1.89321 0.00000 -0.00006 -0.00002 -0.00009 1.89312 A23 1.87758 0.00000 -0.00001 -0.00000 -0.00001 1.87757 A24 1.89628 0.00000 0.00010 0.00005 0.00016 1.89644 A25 1.94590 0.00000 -0.00012 -0.00007 -0.00019 1.94572 A26 1.90568 -0.00000 -0.00002 0.00001 -0.00001 1.90566 A27 2.14679 -0.00000 -0.00006 0.00004 -0.00002 2.14677 A28 2.10649 0.00000 0.00002 -0.00001 0.00001 2.10650 A29 2.02989 0.00000 0.00004 -0.00003 0.00002 2.02991 A30 1.92535 0.00000 0.00000 0.00004 0.00004 1.92539 A31 1.93069 -0.00000 -0.00006 -0.00002 -0.00008 1.93061 A32 1.91998 -0.00000 0.00005 -0.00000 0.00005 1.92003 A33 1.89955 -0.00000 -0.00002 -0.00002 -0.00004 1.89951 A34 1.89641 -0.00000 0.00003 0.00000 0.00003 1.89644 A35 1.89111 0.00000 0.00001 -0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00002 -0.00004 -0.00002 1.98258 A37 2.10922 -0.00000 -0.00024 -0.00013 -0.00037 2.10884 A38 2.19106 0.00000 0.00022 0.00018 0.00040 2.19146 A39 2.08243 -0.00000 0.00004 0.00001 0.00005 2.08249 A40 2.04285 0.00000 0.00001 -0.00004 -0.00003 2.04281 A41 2.15791 -0.00000 -0.00005 0.00003 -0.00002 2.15788 A42 2.13398 -0.00000 -0.00001 0.00001 -0.00000 2.13398 A43 2.05661 0.00000 -0.00004 -0.00002 -0.00006 2.05655 A44 2.09256 -0.00000 0.00005 0.00002 0.00007 2.09263 A45 2.00076 -0.00001 -0.00006 -0.00020 -0.00026 2.00050 A46 2.07734 -0.00001 0.00006 -0.00016 -0.00010 2.07724 A47 2.20509 0.00002 0.00000 0.00036 0.00036 2.20545 A48 2.04862 -0.00000 -0.00001 -0.00000 -0.00001 2.04861 A49 2.11050 -0.00000 -0.00005 -0.00000 -0.00006 2.11045 A50 2.12407 0.00000 0.00006 0.00001 0.00006 2.12413 A51 2.06648 -0.00000 -0.00003 0.00001 -0.00002 2.06647 A52 2.12151 -0.00000 0.00000 0.00001 0.00001 2.12152 A53 2.09519 0.00000 0.00003 -0.00002 0.00001 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-0.00042 -0.00024 -0.00066 -3.06598 D43 1.13336 -0.00000 -0.00047 -0.00027 -0.00074 1.13262 D44 -0.96760 -0.00000 -0.00044 -0.00027 -0.00071 -0.96832 D45 -0.95888 -0.00000 -0.00042 -0.00027 -0.00068 -0.95957 D46 -3.04339 0.00000 -0.00047 -0.00029 -0.00076 -3.04415 D47 1.13884 -0.00000 -0.00044 -0.00029 -0.00074 1.13810 D48 -3.09558 -0.00000 -0.00046 -0.00016 -0.00062 -3.09621 D49 0.05018 -0.00000 -0.00066 -0.00035 -0.00101 0.04917 D50 1.12688 0.00000 -0.00048 -0.00013 -0.00061 1.12627 D51 -2.01054 0.00000 -0.00068 -0.00031 -0.00099 -2.01154 D52 -0.98607 -0.00000 -0.00046 -0.00011 -0.00057 -0.98663 D53 2.15970 -0.00000 -0.00066 -0.00029 -0.00095 2.15874 D54 1.12652 -0.00000 0.00030 0.00022 0.00052 1.12704 D55 -0.97614 -0.00000 0.00037 0.00022 0.00060 -0.97555 D56 -3.06481 -0.00000 0.00037 0.00024 0.00061 -3.06419 D57 -1.06951 -0.00000 0.00007 0.00011 0.00017 -1.06934 D58 3.11101 -0.00000 0.00013 0.00011 0.00025 3.11126 D59 1.02235 -0.00000 0.00014 0.00013 0.00027 1.02262 D60 -3.11757 0.00000 0.00029 0.00018 0.00047 -3.11710 D61 1.06295 -0.00000 0.00036 0.00019 0.00055 1.06350 D62 -1.02571 0.00000 0.00036 0.00020 0.00057 -1.02515 D63 1.92138 0.00000 0.00070 0.00020 0.00090 1.92228 D64 -1.24861 0.00000 0.00081 0.00052 0.00133 -1.24728 D65 -2.18163 0.00000 0.00084 0.00025 0.00109 -2.18054 D66 0.93156 0.00000 0.00095 0.00057 0.00152 0.93308 D67 -0.11660 -0.00000 0.00068 0.00022 0.00090 -0.11570 D68 2.99660 -0.00000 0.00078 0.00054 0.00133 2.99793 D69 -0.00156 0.00000 -0.00024 -0.00011 -0.00035 -0.00190 D70 3.14094 -0.00000 -0.00022 -0.00014 -0.00036 3.14059 D71 3.13604 0.00000 -0.00004 0.00007 0.00002 3.13606 D72 -0.00465 -0.00000 -0.00003 0.00004 0.00001 -0.00464 D73 3.14149 0.00000 0.00020 0.00013 0.00033 -3.14136 D74 0.00822 0.00000 0.00019 0.00010 0.00029 0.00851 D75 0.00380 0.00000 0.00001 -0.00004 -0.00003 0.00377 D76 -3.12947 0.00000 -0.00000 -0.00007 -0.00007 -3.12955 D77 -3.13860 -0.00000 0.00002 -0.00004 -0.00002 -3.13862 D78 0.00300 -0.00000 -0.00000 -0.00002 -0.00002 0.00297 D79 0.00211 0.00000 0.00000 -0.00001 -0.00001 0.00210 D80 -3.13948 0.00000 -0.00002 0.00001 -0.00001 -3.13949 D81 -0.00054 -0.00000 0.00002 0.00003 0.00004 -0.00050 D82 -3.14080 -0.00000 -0.00002 0.00000 -0.00002 -3.14082 D83 3.13257 -0.00000 0.00003 0.00005 0.00009 3.13265 D84 -0.00769 -0.00000 -0.00001 0.00003 0.00003 -0.00767 D85 0.00137 -0.00000 -0.00041 -0.00038 -0.00078 0.00058 D86 -3.13741 -0.00000 -0.00234 -0.00214 -0.00448 3.14130 D87 3.14026 -0.00000 0.00080 0.00057 0.00137 -3.14156 D88 0.00148 -0.00000 -0.00114 -0.00119 -0.00232 -0.00084 D89 -3.06457 -0.00001 -0.01740 -0.01677 -0.03417 -3.09874 D90 0.07735 -0.00000 -0.01739 -0.01665 -0.03405 0.04330 D91 0.07983 -0.00000 -0.01865 -0.01776 -0.03641 0.04342 D92 -3.06144 -0.00000 -0.01864 -0.01764 -0.03629 -3.09772 D93 -3.14151 0.00000 0.00002 0.00001 0.00003 -3.14148 D94 0.00150 0.00000 0.00003 -0.00001 0.00002 0.00152 D95 0.00008 -0.00000 0.00004 -0.00001 0.00003 0.00011 D96 -3.14010 -0.00000 0.00005 -0.00003 0.00002 -3.14007 D97 3.14077 -0.00000 -0.00003 -0.00002 -0.00004 3.14073 D98 -0.00224 0.00000 -0.00004 0.00000 -0.00004 -0.00228 D99 -0.00213 -0.00000 0.00001 0.00001 0.00002 -0.00212 D100 3.13804 -0.00000 -0.00000 0.00002 0.00002 3.13806 D101 -3.13779 -0.00000 -0.00099 -0.00089 -0.00188 -3.13967 D102 0.00957 -0.00000 -0.00230 -0.00215 -0.00445 0.00512 D103 0.00348 -0.00000 -0.00099 -0.00101 -0.00200 0.00147 D104 -3.13235 -0.00000 -0.00230 -0.00227 -0.00457 -3.13692 D105 3.13856 0.00000 0.00082 0.00071 0.00153 3.14009 D106 -0.00130 -0.00000 0.00063 0.00049 0.00112 -0.00018 D107 -0.00272 0.00000 0.00082 0.00082 0.00165 -0.00107 D108 3.14061 0.00000 0.00063 0.00060 0.00123 -3.14134 D109 -0.00186 0.00000 0.00049 0.00051 0.00100 -0.00086 D110 -3.14068 0.00000 -0.00016 -0.00013 -0.00029 -3.14097 D111 3.13406 0.00000 0.00178 0.00175 0.00353 3.13759 D112 -0.00476 0.00000 0.00113 0.00111 0.00224 -0.00252 D113 0.00035 -0.00000 -0.00015 -0.00015 -0.00029 0.00006 D114 -3.14016 -0.00000 -0.00036 -0.00034 -0.00070 -3.14086 D115 3.14018 0.00000 0.00005 0.00008 0.00013 3.14031 D116 -0.00033 0.00000 -0.00017 -0.00012 -0.00029 -0.00061 D117 -0.00057 -0.00000 0.00020 0.00018 0.00039 -0.00018 D118 -3.14110 -0.00000 -0.00012 -0.00014 -0.00026 -3.14136 D119 3.13826 0.00000 0.00085 0.00082 0.00167 3.13993 D120 -0.00227 0.00000 0.00053 0.00050 0.00103 -0.00125 D121 0.00132 -0.00000 -0.00037 -0.00036 -0.00074 0.00058 D122 -3.14134 0.00000 -0.00005 -0.00004 -0.00009 -3.14143 D123 -3.14135 -0.00000 -0.00016 -0.00017 -0.00033 3.14150 D124 -0.00082 0.00000 0.00016 0.00015 0.00032 -0.00050 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.129998 0.000006 NO RMS Displacement 0.019404 0.000004 NO Predicted change in Energy=-3.713333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750983 -1.704634 2.563919 2 9 0 -3.564334 -1.132617 1.730427 3 9 0 -6.999483 -1.093164 -1.440927 4 8 0 -0.863999 0.290131 -1.251803 5 7 0 -2.132161 2.033008 0.735422 6 7 0 1.550045 -1.021001 0.229936 7 7 0 -1.828599 2.737259 -0.375118 8 7 0 -3.508139 3.733936 0.747343 9 7 0 8.653240 0.926095 -1.676674 10 6 0 -1.554431 -0.209448 -0.135385 11 6 0 -0.884916 -1.562084 0.258859 12 6 0 -1.432598 0.799542 1.029347 13 6 0 -3.029798 -0.452601 -0.475629 14 6 0 -0.803601 -2.510341 -0.938617 15 6 0 0.479117 -1.383444 0.868470 16 6 0 -3.962400 -0.897971 0.461676 17 6 0 -3.507786 -0.236563 -1.769613 18 6 0 2.650543 -0.967834 1.055078 19 6 0 -5.297356 -1.120678 0.169306 20 6 0 -4.839182 -0.446337 -2.114263 21 6 0 -3.134921 2.637715 1.388478 22 6 0 2.402479 -1.307633 2.362008 23 6 0 -5.712816 -0.885374 -1.132409 24 6 0 3.946628 -0.567052 0.489898 25 6 0 -2.683683 3.745220 -0.324842 26 6 0 5.115023 -0.542082 1.266121 27 6 0 4.026026 -0.197691 -0.860674 28 6 0 6.325812 -0.159204 0.714913 29 6 0 5.231913 0.186819 -1.423689 30 6 0 6.391167 0.208529 -0.636878 31 6 0 7.638127 0.604017 -1.210169 32 1 0 -1.526544 -2.011183 1.023145 33 1 0 -0.375197 1.029489 1.183645 34 1 0 -1.849834 0.396327 1.952013 35 1 0 -0.148277 -2.095927 -1.706159 36 1 0 -1.794828 -2.671136 -1.370186 37 1 0 -0.404520 -3.477770 -0.623172 38 1 0 -1.064607 1.244121 -1.310155 39 1 0 -2.801521 0.098854 -2.520673 40 1 0 -5.984510 -1.465274 0.932805 41 1 0 -5.197772 -0.275561 -3.123016 42 1 0 -3.548392 2.255368 2.311443 43 1 0 3.085239 -1.346227 3.198748 44 1 0 -2.703494 4.510961 -1.088280 45 1 0 5.085919 -0.826554 2.312641 46 1 0 3.123720 -0.216413 -1.461298 47 1 0 7.223150 -0.144089 1.324135 48 1 0 5.282166 0.471310 -2.469374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432142 0.000000 3 F 8.745422 4.675391 0.000000 4 O 4.598585 4.267284 6.292332 0.000000 5 N 5.062202 3.614185 6.180637 2.931710 0.000000 6 N 2.559947 5.331117 8.711568 3.121254 4.810523 7 N 5.917989 4.735191 6.522739 2.772629 1.349600 8 N 7.142696 4.965173 6.346566 4.779943 2.187833 9 N 9.346070 12.849737 15.784192 9.547921 11.107130 10 C 3.851850 2.893649 5.668685 1.404516 2.474002 11 C 2.830157 3.086947 6.363733 2.390238 3.835026 12 C 3.659758 2.961258 6.377680 2.405504 1.448178 13 C 5.010064 2.369564 4.135278 2.417598 2.907000 14 C 3.915821 4.079653 6.375709 2.818577 5.020907 15 C 1.746889 4.141905 7.832435 3.016682 4.302164 16 C 5.223611 1.350275 3.589132 3.734660 3.466316 17 C 6.250747 3.613362 3.610229 2.745021 3.649452 18 C 2.535311 6.253635 9.968388 4.388187 5.655218 19 C 6.531277 2.332510 2.343255 4.864626 4.503852 20 C 7.397205 4.108266 2.353437 4.133800 4.647131 21 C 5.944569 3.810082 6.071230 4.199919 1.340775 22 C 1.710502 6.002699 10.144220 5.126632 5.862476 23 C 7.490976 3.587886 1.339355 4.990701 4.982654 24 C 3.975903 7.633697 11.127544 5.187525 6.616061 25 C 7.059942 5.365908 6.578885 4.013496 2.088063 26 C 4.699005 8.711806 12.425500 6.540736 7.709371 27 C 4.972385 8.074742 11.077022 4.929837 6.741425 28 C 6.073376 9.989684 13.530832 7.467480 8.737478 29 C 6.289463 9.437337 12.298199 6.099210 7.893020 30 C 6.761432 10.320601 13.477775 7.281636 8.823777 31 C 8.185741 11.711454 14.737480 8.508020 10.064088 32 H 2.766783 2.329102 6.071859 3.303089 4.099395 33 H 3.263260 3.891564 7.434729 2.591714 2.072408 34 H 3.398929 2.307873 6.344250 3.353742 2.058768 35 H 4.381250 4.940399 6.929279 2.532187 5.190879 36 H 4.784607 3.887414 5.439066 3.106374 5.164916 37 H 3.825800 4.585149 7.060354 3.847515 5.932891 38 H 5.196150 4.598114 6.379871 0.976599 2.438524 39 H 6.459561 4.491130 4.495514 2.323921 3.845927 40 H 6.934313 2.569846 2.608302 5.837259 5.207449 41 H 8.352914 5.192164 2.596933 4.754265 5.441968 42 H 5.850639 3.437481 6.099424 4.874920 2.130492 43 H 2.445448 6.813107 11.103704 6.171025 6.686439 44 H 7.994097 6.366799 7.070085 4.607157 3.129307 45 H 4.430106 8.675226 12.657697 7.025224 7.922462 46 H 4.903780 7.467035 10.161120 4.025218 6.124522 47 H 6.772097 10.840299 14.519972 8.498587 9.623314 48 H 7.113395 9.923279 12.423534 6.268225 8.226899 6 7 8 9 10 6 N 0.000000 7 N 5.089779 0.000000 8 N 6.961491 2.252585 0.000000 9 N 7.608004 10.716497 12.714518 0.000000 10 C 3.229527 2.969129 4.488481 10.385642 0.000000 11 C 2.494522 4.447114 5.930240 10.045583 1.559905 12 C 3.584633 2.425714 3.605283 10.443309 1.545802 13 C 4.668604 3.410013 4.387660 11.825256 1.533492 14 C 3.020480 5.376380 7.010562 10.088888 2.550105 15 C 1.298452 4.883878 6.488487 8.867244 2.553685 16 C 5.518686 4.297468 4.662887 12.924942 2.574658 17 C 5.495015 3.688889 4.701056 12.216831 2.546965 18 C 1.376511 5.986309 7.754400 6.861618 4.435556 19 C 6.848395 5.216546 5.206025 14.220269 3.864281 20 C 6.829914 4.714183 5.237857 13.569101 3.842092 21 C 6.056180 2.196965 1.323649 12.299818 3.595336 22 C 2.313986 6.461814 7.934732 7.769974 4.806258 23 C 7.390773 5.365082 5.452714 14.490038 4.329330 24 C 2.453010 6.709693 8.610362 5.392190 5.548018 25 C 6.399148 1.322755 1.352566 11.760134 4.117100 26 C 3.743275 7.852492 9.639107 4.830586 6.823231 27 C 2.828029 6.567065 8.649107 4.831135 5.627404 28 C 4.877073 8.721931 10.576587 3.509200 7.926144 29 C 4.213010 7.579913 9.679046 3.509417 6.918903 30 C 5.069474 8.603926 10.599095 2.590956 7.972372 31 C 6.463693 9.739966 11.741699 1.162676 9.290856 32 H 3.327918 4.959242 6.083517 10.933646 2.142245 33 H 2.969953 2.731044 4.161697 9.471261 2.159952 34 H 4.066146 3.300902 3.916738 11.124864 2.193503 35 H 2.790740 5.287234 7.162098 9.305922 2.829029 36 H 4.058511 5.499277 6.960195 11.054236 2.764495 37 H 3.253280 6.380918 7.969909 10.126545 3.498879 38 H 3.786696 1.920271 4.050102 9.729955 1.932065 39 H 5.268402 3.537113 4.938933 11.515564 2.709222 40 H 7.580298 6.053391 5.761822 15.059606 4.726915 41 H 7.571724 5.289552 5.823282 13.978069 4.712139 42 H 6.407911 3.226068 2.152717 12.905497 4.004768 43 H 3.358040 7.320736 8.676985 7.741823 5.825396 44 H 7.101612 2.102394 2.149589 11.923627 4.950820 45 H 4.108269 8.230151 9.854241 5.631358 7.104076 46 H 2.446240 5.867660 8.029005 5.650425 4.862427 47 H 5.843831 9.650067 11.425075 3.492178 8.898336 48 H 4.841693 7.751349 9.912692 3.492756 7.256031 11 12 13 14 15 11 C 0.000000 12 C 2.543794 0.000000 13 C 2.524073 2.526630 0.000000 14 C 1.529624 3.901775 3.066693 0.000000 15 C 1.504700 2.906194 3.871118 2.486126 0.000000 16 C 3.154852 3.098983 1.395221 3.812948 4.486451 17 C 3.570875 3.635119 1.396259 3.629495 4.916320 18 C 3.672406 4.449306 5.905489 4.276127 2.218704 19 C 4.435368 4.400371 2.450324 4.832442 5.824561 20 C 4.744768 4.799928 2.441113 4.682753 6.169211 21 C 4.896619 2.530960 3.610540 6.111702 5.431518 22 C 3.910875 4.574274 6.188125 4.756005 2.436335 23 C 5.069732 5.082558 2.795933 5.174792 6.526226 24 C 4.938348 5.576258 7.043852 5.327448 3.582380 25 C 5.634160 3.475063 4.214764 6.560753 6.142515 26 C 6.168812 6.687852 8.329454 6.615514 4.728387 27 C 5.218455 5.862016 7.070918 5.355345 4.120257 28 C 7.360071 7.823745 9.435619 7.687037 5.975466 29 C 6.580670 7.128010 8.340476 6.628529 5.505342 30 C 7.541803 8.021029 9.445510 7.697271 6.304981 31 C 8.915845 9.345144 10.745260 9.001985 7.715062 32 H 1.094307 2.812301 2.633491 2.149491 2.107286 33 H 2.798445 1.093060 3.463623 4.149448 2.579037 34 H 2.762827 1.089945 2.829565 4.230728 3.125006 35 H 2.165392 4.185238 3.538063 1.091013 2.744080 36 H 2.170650 4.234923 2.692078 1.092995 3.441011 37 H 2.163009 4.699272 4.008179 1.093018 2.718825 38 H 3.220075 2.409635 2.727136 3.781819 3.746143 39 H 3.762697 3.868793 2.130356 3.647258 4.944298 40 H 5.144846 5.085136 3.426298 5.606800 6.464465 41 H 5.629649 5.707408 3.426385 5.392085 7.027548 42 H 5.087254 2.870502 3.920434 6.388173 5.616400 43 H 4.944863 5.451740 7.189804 5.796208 3.496205 44 H 6.481041 4.458044 5.011862 7.275348 6.978674 45 H 6.356878 6.839744 8.589479 6.934858 4.859875 46 H 4.564968 5.291079 6.236434 4.578117 3.712642 47 H 8.299774 8.712021 10.414282 8.668790 6.872090 48 H 7.043496 7.578710 8.597521 6.947663 6.136008 16 17 18 19 20 16 C 0.000000 17 C 2.371241 0.000000 18 C 6.639882 6.814591 0.000000 19 C 1.384625 2.782738 7.998566 0.000000 20 C 2.758293 1.391189 8.149397 2.424736 0.000000 21 C 3.747633 4.286495 6.825154 4.504223 4.968408 22 C 6.655132 7.290316 1.372976 8.008143 8.556897 23 C 2.367535 2.385193 8.645096 1.386520 1.385650 24 C 7.915998 7.796338 1.469657 9.266095 9.164425 25 C 4.879851 4.315218 7.250589 5.545488 5.041563 26 C 9.119945 9.146685 2.509873 10.485963 10.512962 27 C 8.127358 7.588544 2.480963 9.425403 8.956854 28 C 10.317811 10.142903 3.778517 11.675622 11.521448 29 C 9.448109 8.756783 3.760449 10.729058 10.114581 30 C 10.470316 9.973487 4.270692 11.791450 11.346024 31 C 11.816229 11.191556 5.698952 13.122662 12.554038 32 H 2.736400 3.856694 4.305537 3.967501 4.823447 33 H 4.135742 4.487508 3.627800 5.466237 5.742945 34 H 2.891236 4.123087 4.787361 4.167104 5.116726 35 H 4.547763 3.840255 4.090284 5.566102 4.989217 36 H 3.346372 3.003484 5.342703 4.128154 3.843367 37 H 4.526673 4.631415 4.295313 5.488510 5.574869 38 H 4.015613 2.893553 4.928429 5.069245 4.213271 39 H 3.351970 1.084161 6.606726 3.866838 2.148131 40 H 2.152376 3.866129 8.650234 1.083447 3.410957 41 H 3.842337 2.165474 8.918059 3.400518 1.084129 42 H 3.679210 4.781881 7.098893 4.364094 5.343428 43 H 7.573752 8.329702 2.219788 8.916069 9.583023 44 H 5.765740 4.863135 7.954678 6.326532 5.494417 45 H 9.235976 9.532295 2.744536 10.606262 10.874267 46 H 7.373972 6.638700 2.668461 8.625027 7.992937 47 H 11.244052 11.168384 4.653996 12.611519 12.546465 48 H 9.794283 8.846129 4.627995 11.019226 10.169064 21 22 23 24 25 21 C 0.000000 22 C 6.868502 0.000000 23 C 5.041088 8.845749 0.000000 24 C 7.824724 2.537253 9.799901 0.000000 25 C 2.089413 7.656340 5.591977 7.951133 0.000000 26 C 8.842378 3.024058 11.095625 1.402959 9.040572 27 C 8.023551 3.775387 9.766872 1.402417 7.800889 28 C 9.888473 4.407306 12.201167 2.424353 9.874038 29 C 9.160736 4.956872 11.000979 2.425303 8.747934 30 C 10.037398 5.215524 12.163411 2.801236 9.744663 31 C 11.267096 6.620186 13.433987 4.229515 10.825467 32 H 4.932808 4.210078 4.841357 5.685549 6.024302 33 H 3.200691 3.816564 6.125437 4.659227 3.870380 34 H 2.644398 4.599320 5.106764 6.055151 4.134545 35 H 6.395638 4.865979 5.723523 4.891664 6.515775 36 H 6.131066 5.779775 4.312321 6.391510 6.561436 37 H 6.992923 4.636813 5.929405 5.351980 7.579919 38 H 3.675721 5.658349 5.115876 5.624324 3.138112 39 H 4.673160 7.273266 3.372183 7.419197 4.258115 40 H 5.016205 8.509351 2.162223 9.981506 6.294949 41 H 5.752922 9.429448 2.144681 9.836573 5.506097 42 H 1.081209 6.936166 5.138979 8.213367 3.149187 43 H 7.605212 1.080640 9.817183 2.947367 8.462800 44 H 3.135205 8.475346 6.178867 8.514751 1.081475 45 H 8.968693 2.726669 11.335101 2.165114 9.392772 46 H 7.445660 4.040869 8.867923 2.146460 7.121237 47 H 10.725306 5.066545 13.187999 3.407410 10.769921 48 H 9.509137 5.899108 11.158750 3.408687 8.875374 26 27 28 29 30 26 C 0.000000 27 C 2.414078 0.000000 28 C 1.384354 2.788005 0.000000 29 C 2.789271 1.385279 2.426925 0.000000 30 C 2.411092 2.410185 1.402440 1.401218 0.000000 31 C 3.716398 3.716471 2.451656 2.451431 1.428280 32 H 6.806446 6.137471 8.073681 7.516312 8.388858 33 H 5.711318 5.005594 6.821746 6.240831 7.054924 34 H 7.061182 6.541391 8.287353 7.847955 8.640123 35 H 6.241091 4.662934 7.178184 5.851253 7.015569 36 H 7.696040 6.345067 8.752270 7.585899 8.708658 37 H 6.530930 5.517704 7.622383 6.770481 7.731129 38 H 6.929325 5.309934 7.790283 6.385683 7.557401 39 H 8.798993 7.032705 9.687302 8.108463 9.384361 40 H 11.142846 10.248618 12.381330 11.579750 12.586616 41 H 11.211124 9.497511 12.146449 10.577327 11.862493 42 H 9.163688 8.570393 10.289750 9.763394 10.567733 43 H 2.915771 4.322397 4.252031 5.322157 5.297023 44 H 9.602378 8.216426 10.324258 9.043307 10.071124 45 H 1.084885 3.404228 2.129653 3.874067 3.387437 46 H 3.392663 1.084092 3.872023 2.146739 3.396535 47 H 2.146151 3.872708 1.084710 3.409554 2.159192 48 H 3.874122 2.147875 3.409755 1.084858 2.158003 31 32 33 34 35 31 C 0.000000 32 H 9.788675 0.000000 33 H 8.374051 3.255310 0.000000 34 H 10.003197 2.600657 1.779280 0.000000 35 H 8.256137 3.058742 4.262709 4.742241 0.000000 36 H 9.986635 2.497107 4.715085 4.522097 1.776196 37 H 9.038237 2.473898 4.856009 4.871255 1.774264 38 H 8.726816 4.031709 2.596226 3.460791 3.486030 39 H 10.533702 4.316998 4.524942 4.582479 3.538390 40 H 13.944553 4.492176 6.144196 4.647568 6.436107 41 H 13.007419 5.803529 6.596038 6.116865 5.551451 42 H 11.843434 4.893980 3.583835 2.543683 6.829032 43 H 6.631047 5.142369 4.656102 5.380129 5.922482 44 H 11.055686 6.955695 4.764793 5.186746 7.110688 45 H 4.579355 6.840381 5.877357 7.051962 6.720035 46 H 4.595219 5.569435 4.559651 6.063200 3.781336 47 H 2.674803 8.951747 7.689727 9.110726 8.205504 48 H 2.674651 8.044811 6.757356 8.391645 6.054991 36 37 38 39 40 36 H 0.000000 37 H 1.772468 0.000000 38 H 3.983223 4.817044 0.000000 39 H 3.163842 4.705142 2.407044 0.000000 40 H 4.930650 6.132494 6.047903 4.950194 0.000000 41 H 4.515664 6.283202 4.762242 2.499004 4.299309 42 H 6.395297 7.166921 4.506416 5.343942 4.656016 43 H 6.815100 5.597228 6.652919 8.333905 9.349279 44 H 7.244838 8.325949 3.661615 4.639833 7.110924 45 H 8.019375 6.767042 7.432450 9.296721 11.174360 46 H 5.497826 4.877231 4.438253 6.027450 9.500066 47 H 9.745217 8.549081 8.806448 10.739442 13.279343 48 H 7.820935 7.165340 6.497888 8.092426 11.927412 41 42 43 44 45 41 H 0.000000 42 H 6.217669 0.000000 43 H 10.474698 7.600253 0.000000 44 H 5.768221 4.166494 9.284109 0.000000 45 H 11.644925 9.167855 2.248992 10.036448 0.000000 46 H 8.485991 8.053593 4.795205 7.512898 4.297105 47 H 13.193701 11.079633 4.699108 11.226197 2.451664 48 H 10.526831 10.198913 6.344882 9.055218 4.958894 46 47 48 46 H 0.000000 47 H 4.956732 0.000000 48 H 2.479529 4.305444 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757868 0.0624042 0.0596401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4893781332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000055 -0.001054 0.000255 Rot= 1.000000 -0.000669 -0.000065 0.000092 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2793 2554. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127081 A.U. after 9 cycles NFock= 9 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 0.000020522 -0.000000942 0.000013241 2 9 0.000004693 0.000001651 -0.000007773 3 9 0.000003243 0.000001633 0.000000570 4 8 0.000007364 0.000015593 0.000010992 5 7 0.000028271 0.000010010 -0.000015776 6 7 -0.000003066 -0.000005507 -0.000029843 7 7 -0.000003459 -0.000003909 0.000013531 8 7 -0.000019490 0.000027633 0.000020979 9 7 0.000013903 0.000005206 -0.000012394 10 6 -0.000025770 -0.000000962 -0.000010316 11 6 -0.000000790 -0.000007572 -0.000015298 12 6 -0.000007837 -0.000013876 0.000017021 13 6 0.000018133 0.000006728 0.000027853 14 6 0.000002112 0.000019218 0.000010129 15 6 -0.000012448 -0.000002161 -0.000003162 16 6 0.000005301 0.000003090 -0.000009221 17 6 0.000006156 -0.000001027 0.000007917 18 6 0.000010405 0.000003108 0.000007195 19 6 0.000002542 -0.000002834 0.000000592 20 6 0.000006434 0.000007440 -0.000004700 21 6 -0.000010366 -0.000008834 -0.000008473 22 6 0.000008310 -0.000002011 -0.000017272 23 6 -0.000011644 -0.000003239 0.000005373 24 6 -0.000004529 0.000002601 -0.000002649 25 6 0.000001754 -0.000023404 0.000003283 26 6 -0.000033454 -0.000016424 0.000002364 27 6 -0.000003981 -0.000006509 0.000028259 28 6 0.000030846 0.000013120 -0.000026602 29 6 0.000004471 0.000008471 -0.000017143 30 6 -0.000004700 -0.000004763 0.000010169 31 6 -0.000010539 0.000000190 0.000016340 32 1 -0.000008642 -0.000002964 -0.000004411 33 1 0.000000762 -0.000008027 -0.000003560 34 1 0.000001358 0.000000651 0.000003523 35 1 0.000000442 -0.000000392 -0.000004953 36 1 -0.000000477 0.000000516 -0.000004321 37 1 0.000002566 -0.000000302 -0.000001984 38 1 -0.000002979 -0.000009070 -0.000003526 39 1 -0.000007900 0.000000800 -0.000007519 40 1 -0.000001676 -0.000000148 -0.000005414 41 1 0.000001716 0.000003576 0.000003015 42 1 0.000007398 -0.000006991 0.000002460 43 1 0.000004356 -0.000005554 0.000001279 44 1 0.000000295 0.000001498 0.000008461 45 1 -0.000020551 0.000001358 0.000001578 46 1 0.000002076 0.000003558 -0.000002497 47 1 -0.000002830 -0.000000584 -0.000006007 48 1 0.000001698 0.000000359 0.000008691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033454 RMS 0.000010873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049776 RMS 0.000008942 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= -6.48D-07 DEPred=-3.71D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.16D-02 DXMaxT set to 1.06D-01 ITU= 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00000 0.00011 0.00221 0.00380 0.00695 Eigenvalues --- 0.00785 0.00900 0.01023 0.01337 0.01472 Eigenvalues --- 0.01623 0.01703 0.01790 0.02000 0.02040 Eigenvalues --- 0.02068 0.02080 0.02136 0.02144 0.02176 Eigenvalues --- 0.02179 0.02192 0.02194 0.02204 0.02216 Eigenvalues --- 0.02234 0.02243 0.02256 0.02273 0.02284 Eigenvalues --- 0.02288 0.02479 0.02517 0.02706 0.02930 Eigenvalues --- 0.03925 0.04847 0.04943 0.05438 0.05626 Eigenvalues --- 0.05678 0.05734 0.05972 0.06119 0.06797 Eigenvalues --- 0.06889 0.08064 0.08740 0.09436 0.12856 Eigenvalues --- 0.14582 0.15366 0.15867 0.15972 0.15997 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16057 0.16221 0.16410 0.16967 0.17153 Eigenvalues --- 0.17841 0.18509 0.20808 0.21387 0.22141 Eigenvalues --- 0.22642 0.22777 0.23476 0.23706 0.23873 Eigenvalues --- 0.24340 0.24671 0.24942 0.24986 0.25011 Eigenvalues --- 0.25132 0.25487 0.25871 0.26189 0.26794 Eigenvalues --- 0.27482 0.28426 0.29159 0.29787 0.31826 Eigenvalues --- 0.32660 0.33879 0.34096 0.34431 0.34491 Eigenvalues --- 0.34554 0.34715 0.34842 0.34963 0.35273 Eigenvalues --- 0.35406 0.35417 0.35474 0.35489 0.35537 Eigenvalues --- 0.35613 0.35738 0.35920 0.36286 0.36897 Eigenvalues --- 0.39438 0.41412 0.41684 0.42290 0.42514 Eigenvalues --- 0.42972 0.43828 0.44231 0.45525 0.46478 Eigenvalues --- 0.47076 0.47269 0.47472 0.47693 0.47821 Eigenvalues --- 0.48313 0.48829 0.49016 0.52360 0.53363 Eigenvalues --- 0.53841 0.56219 0.57660 0.61802 0.64865 Eigenvalues --- 0.65824 1.27501 2.67995 Eigenvalue 1 is 1.83D-07 Eigenvector: D91 D92 D89 D90 D86 1 -0.50856 -0.50825 -0.47510 -0.47479 -0.06411 D104 D102 D4 D111 D88 1 -0.06318 -0.06287 0.05254 0.04885 -0.03191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.06517608D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.81360 -2.00000 0.18640 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06121138 RMS(Int)= 0.00180952 Iteration 2 RMS(Cart)= 0.00316754 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30114 0.00002 -0.00025 -0.00005 -0.00030 3.30084 R2 3.23238 -0.00002 -0.00019 -0.00002 -0.00020 3.23218 R3 2.55165 -0.00001 -0.00002 0.00002 0.00000 2.55165 R4 2.53101 -0.00000 0.00009 -0.00016 -0.00007 2.53094 R5 2.65415 -0.00000 -0.00003 -0.00008 -0.00011 2.65404 R6 1.84551 -0.00001 0.00006 -0.00004 0.00002 1.84552 R7 2.55037 -0.00002 0.00008 0.00007 0.00015 2.55052 R8 2.73666 0.00000 0.00006 -0.00031 -0.00024 2.73642 R9 2.53370 0.00001 -0.00008 0.00014 0.00006 2.53376 R10 2.45372 0.00001 -0.00008 0.00007 -0.00002 2.45370 R11 2.60123 0.00001 0.00017 0.00011 0.00028 2.60151 R12 2.49965 0.00000 -0.00000 0.00008 0.00008 2.49972 R13 2.50133 0.00001 0.00001 -0.00008 -0.00007 2.50126 R14 2.55598 0.00001 -0.00006 0.00001 -0.00005 2.55593 R15 2.19714 0.00002 -0.00001 0.00006 0.00004 2.19718 R16 2.94779 -0.00001 -0.00007 0.00017 0.00010 2.94789 R17 2.92114 -0.00001 -0.00004 0.00017 0.00013 2.92127 R18 2.89788 -0.00003 0.00022 0.00037 0.00059 2.89847 R19 2.89057 -0.00002 0.00009 0.00015 0.00023 2.89081 R20 2.84347 -0.00000 0.00002 0.00009 0.00011 2.84358 R21 2.06794 0.00000 -0.00004 -0.00011 -0.00015 2.06779 R22 2.06558 -0.00000 0.00001 -0.00003 -0.00003 2.06556 R23 2.05970 0.00000 0.00002 -0.00011 -0.00009 2.05961 R24 2.63659 -0.00002 0.00008 0.00015 0.00022 2.63681 R25 2.63855 0.00000 -0.00004 0.00006 0.00002 2.63857 R26 2.06172 0.00000 -0.00000 0.00003 0.00003 2.06175 R27 2.06546 0.00000 0.00002 -0.00007 -0.00005 2.06541 R28 2.06550 0.00000 -0.00001 -0.00007 -0.00008 2.06543 R29 2.61656 0.00000 0.00001 -0.00019 -0.00018 2.61638 R30 2.62897 -0.00000 0.00004 0.00001 0.00005 2.62901 R31 2.04877 0.00000 0.00000 0.00000 0.00001 2.04877 R32 2.59455 -0.00002 0.00014 0.00006 0.00020 2.59475 R33 2.77725 -0.00003 0.00032 0.00032 0.00064 2.77789 R34 2.62014 -0.00000 -0.00002 0.00022 0.00020 2.62034 R35 2.04742 -0.00000 0.00001 0.00004 0.00005 2.04747 R36 2.61850 0.00000 -0.00004 -0.00003 -0.00007 2.61843 R37 2.04871 -0.00000 0.00000 0.00006 0.00006 2.04877 R38 2.04319 -0.00000 0.00001 -0.00004 -0.00003 2.04315 R39 2.04211 0.00001 -0.00019 -0.00008 -0.00027 2.04184 R40 2.65121 -0.00003 0.00029 0.00024 0.00053 2.65174 R41 2.65018 -0.00002 0.00012 0.00026 0.00039 2.65057 R42 2.04369 -0.00000 0.00000 -0.00001 -0.00001 2.04368 R43 2.61605 0.00003 -0.00014 -0.00012 -0.00026 2.61579 R44 2.05014 0.00000 -0.00001 -0.00009 -0.00009 2.05004 R45 2.61780 0.00001 -0.00003 -0.00012 -0.00016 2.61764 R46 2.04864 -0.00000 -0.00010 -0.00015 -0.00026 2.04838 R47 2.65023 -0.00002 0.00005 0.00019 0.00024 2.65047 R48 2.04980 -0.00001 -0.00000 0.00001 0.00001 2.04981 R49 2.64792 0.00000 -0.00012 0.00003 -0.00010 2.64782 R50 2.05009 -0.00001 0.00002 0.00005 0.00006 2.05015 R51 2.69906 0.00000 -0.00005 -0.00022 -0.00026 2.69879 A1 1.56382 0.00000 -0.00001 -0.00003 -0.00004 1.56378 A2 1.86918 0.00000 0.00011 -0.00010 0.00001 1.86919 A3 2.09764 0.00002 -0.00012 -0.00020 -0.00032 2.09733 A4 1.91099 0.00000 -0.00000 0.00009 0.00008 1.91107 A5 2.27387 -0.00002 0.00017 0.00003 0.00021 2.27408 A6 1.95561 -0.00002 0.00024 -0.00001 0.00023 1.95584 A7 1.79359 -0.00000 0.00003 -0.00020 -0.00017 1.79343 A8 1.79159 -0.00002 0.00010 -0.00005 0.00005 1.79164 A9 1.87375 0.00000 -0.00003 0.00010 0.00007 1.87381 A10 1.90499 0.00000 0.00027 -0.00004 0.00023 1.90522 A11 1.93155 0.00000 -0.00007 -0.00010 -0.00017 1.93138 A12 1.91956 -0.00000 0.00003 -0.00022 -0.00019 1.91938 A13 1.90871 0.00000 0.00010 0.00004 0.00014 1.90885 A14 1.92464 -0.00000 -0.00029 0.00022 -0.00007 1.92456 A15 1.94176 0.00001 -0.00010 0.00017 0.00007 1.94183 A16 1.96983 -0.00001 0.00042 0.00030 0.00072 1.97055 A17 1.85535 -0.00000 0.00006 -0.00043 -0.00037 1.85498 A18 1.92045 -0.00001 0.00023 -0.00009 0.00014 1.92059 A19 1.90024 -0.00000 -0.00018 0.00016 -0.00001 1.90023 A20 1.87264 0.00001 -0.00049 -0.00013 -0.00062 1.87203 A21 1.94438 -0.00001 0.00025 -0.00008 0.00017 1.94455 A22 1.89312 0.00001 -0.00016 -0.00005 -0.00021 1.89291 A23 1.87757 -0.00000 -0.00002 0.00013 0.00010 1.87767 A24 1.89644 -0.00001 0.00029 -0.00018 0.00011 1.89656 A25 1.94572 0.00001 -0.00035 0.00012 -0.00023 1.94549 A26 1.90566 -0.00000 -0.00003 0.00007 0.00005 1.90571 A27 2.14677 -0.00000 -0.00005 0.00011 0.00006 2.14683 A28 2.10650 0.00000 0.00002 -0.00007 -0.00006 2.10645 A29 2.02991 -0.00000 0.00003 -0.00003 0.00000 2.02991 A30 1.92539 0.00001 0.00007 0.00002 0.00010 1.92548 A31 1.93061 0.00000 -0.00015 -0.00015 -0.00030 1.93031 A32 1.92003 -0.00000 0.00009 -0.00008 0.00001 1.92004 A33 1.89951 -0.00000 -0.00007 0.00002 -0.00005 1.89946 A34 1.89644 -0.00000 0.00006 0.00015 0.00022 1.89666 A35 1.89111 0.00000 0.00000 0.00004 0.00004 1.89115 A36 1.98258 0.00000 -0.00003 0.00005 0.00002 1.98261 A37 2.10884 0.00001 -0.00070 -0.00033 -0.00103 2.10781 A38 2.19146 -0.00001 0.00074 0.00028 0.00102 2.19248 A39 2.08249 -0.00001 0.00010 0.00006 0.00017 2.08265 A40 2.04281 0.00001 -0.00006 -0.00006 -0.00012 2.04269 A41 2.15788 0.00001 -0.00004 -0.00000 -0.00005 2.15784 A42 2.13398 0.00000 -0.00001 0.00004 0.00004 2.13402 A43 2.05655 0.00001 -0.00012 -0.00024 -0.00036 2.05619 A44 2.09263 -0.00001 0.00013 0.00020 0.00033 2.09295 A45 2.00050 0.00002 -0.00047 -0.00011 -0.00057 1.99993 A46 2.07724 0.00003 -0.00018 0.00032 0.00013 2.07736 A47 2.20545 -0.00005 0.00065 -0.00021 0.00043 2.20588 A48 2.04861 -0.00000 -0.00002 0.00004 0.00002 2.04863 A49 2.11045 0.00001 -0.00011 0.00015 0.00004 2.11049 A50 2.12413 -0.00000 0.00012 -0.00019 -0.00006 2.12407 A51 2.06647 0.00000 -0.00003 -0.00002 -0.00006 2.06641 A52 2.12152 -0.00000 0.00002 0.00010 0.00012 2.12164 A53 2.09519 0.00000 0.00001 -0.00007 -0.00006 2.09513 A54 1.92674 0.00001 -0.00004 -0.00002 -0.00007 1.92667 A55 2.14397 -0.00001 0.00011 -0.00001 0.00010 2.14407 A56 2.21245 0.00000 -0.00006 0.00002 -0.00004 2.21241 A57 1.92223 0.00000 0.00026 0.00010 0.00035 1.92259 A58 2.10636 -0.00000 -0.00093 -0.00031 -0.00127 2.10509 A59 2.25459 -0.00000 0.00067 0.00021 0.00085 2.25544 A60 2.06893 0.00000 -0.00003 -0.00005 -0.00008 2.06885 A61 2.08474 0.00000 -0.00003 0.00007 0.00003 2.08478 A62 2.12951 -0.00000 0.00006 -0.00002 0.00005 2.12956 A63 2.12531 -0.00005 0.00078 -0.00002 0.00076 2.12607 A64 2.08530 0.00004 -0.00025 0.00014 -0.00011 2.08519 A65 2.07257 0.00001 -0.00053 -0.00012 -0.00065 2.07192 A66 2.00183 0.00001 -0.00008 0.00017 0.00009 2.00192 A67 2.12299 -0.00001 0.00005 -0.00023 -0.00018 2.12281 A68 2.15835 -0.00001 0.00003 0.00006 0.00009 2.15844 A69 2.10949 0.00000 0.00016 0.00005 0.00019 2.10969 A70 2.10215 -0.00002 0.00112 0.00038 0.00149 2.10364 A71 2.07154 0.00002 -0.00126 -0.00042 -0.00169 2.06985 A72 2.11039 -0.00000 0.00035 0.00008 0.00043 2.11083 A73 2.07360 0.00000 -0.00010 0.00006 -0.00004 2.07356 A74 2.09919 -0.00000 -0.00025 -0.00014 -0.00039 2.09880 A75 2.09101 -0.00001 0.00025 -0.00005 0.00020 2.09121 A76 2.09875 0.00000 -0.00026 -0.00002 -0.00028 2.09846 A77 2.09342 0.00000 0.00002 0.00007 0.00009 2.09351 A78 2.09009 -0.00000 0.00007 -0.00005 0.00002 2.09011 A79 2.10002 0.00000 -0.00022 -0.00012 -0.00034 2.09969 A80 2.09308 -0.00000 0.00015 0.00017 0.00032 2.09339 A81 2.09281 -0.00000 -0.00029 0.00009 -0.00020 2.09261 A82 2.09460 -0.00000 0.00015 -0.00010 0.00004 2.09465 A83 2.09578 0.00000 0.00014 0.00002 0.00015 2.09593 A84 3.14146 0.00001 -0.00005 0.00096 0.00091 3.14237 A85 3.14142 0.00001 0.00010 0.00033 0.00043 3.14185 D1 0.00682 0.00000 0.00021 -0.00001 0.00020 0.00703 D2 3.12359 0.00000 0.00092 -0.00001 0.00092 3.12451 D3 -0.00392 -0.00000 0.00069 0.00037 0.00106 -0.00286 D4 3.13846 -0.00000 0.00684 0.00527 0.01210 -3.13262 D5 -2.81009 -0.00000 0.00186 0.00089 0.00275 -2.80733 D6 -0.73001 -0.00001 0.00203 0.00066 0.00269 -0.72732 D7 1.39118 -0.00000 0.00180 0.00084 0.00264 1.39382 D8 3.10593 -0.00000 0.00120 -0.00103 0.00017 3.10611 D9 -0.00005 0.00000 -0.00014 0.00101 0.00087 0.00082 D10 -0.98463 0.00001 -0.00016 -0.00172 -0.00189 -0.98651 D11 1.10193 -0.00000 0.00025 -0.00203 -0.00178 1.10015 D12 -3.12202 0.00000 0.00012 -0.00190 -0.00178 -3.12380 D13 2.11296 0.00000 0.00149 -0.00425 -0.00276 2.11020 D14 -2.08367 -0.00001 0.00190 -0.00455 -0.00265 -2.08632 D15 -0.02443 -0.00000 0.00177 -0.00443 -0.00265 -0.02708 D16 -0.00506 -0.00000 0.00022 -0.00107 -0.00085 -0.00590 D17 -3.13940 0.00000 0.00003 -0.00006 -0.00002 -3.13942 D18 -3.10630 0.00000 -0.00129 0.00125 -0.00004 -3.10634 D19 0.04254 0.00000 -0.00148 0.00226 0.00079 0.04333 D20 -0.00767 -0.00000 -0.00106 -0.00037 -0.00142 -0.00909 D21 -3.12305 -0.00001 -0.00179 -0.00036 -0.00214 -3.12520 D22 0.00462 0.00000 0.00164 0.00067 0.00231 0.00693 D23 -3.13646 0.00000 -0.00203 -0.00216 -0.00419 -3.14065 D24 0.00519 0.00000 0.00002 -0.00066 -0.00065 0.00455 D25 -3.14113 -0.00000 0.00014 -0.00036 -0.00022 -3.14134 D26 0.00763 0.00001 -0.00019 0.00061 0.00042 0.00805 D27 -3.14157 0.00000 0.00000 -0.00045 -0.00045 3.14117 D28 -0.00812 -0.00001 0.00011 0.00005 0.00016 -0.00796 D29 3.13831 0.00000 -0.00002 -0.00026 -0.00028 3.13803 D30 -0.92401 0.00000 0.00167 -0.00062 0.00105 -0.92296 D31 1.24471 -0.00000 0.00222 -0.00039 0.00183 1.24654 D32 -2.99027 -0.00000 0.00190 -0.00065 0.00125 -2.98902 D33 -2.99471 0.00000 0.00135 -0.00051 0.00084 -2.99386 D34 -0.82599 -0.00000 0.00190 -0.00027 0.00163 -0.82436 D35 1.22222 -0.00000 0.00158 -0.00054 0.00104 1.22326 D36 1.17249 0.00000 0.00162 -0.00066 0.00096 1.17346 D37 -2.94197 -0.00000 0.00217 -0.00043 0.00174 -2.94022 D38 -0.89377 0.00000 0.00185 -0.00069 0.00116 -0.89261 D39 1.16581 0.00000 -0.00137 -0.00043 -0.00180 1.16402 D40 -0.91877 0.00000 -0.00152 -0.00020 -0.00172 -0.92049 D41 -3.01970 0.00000 -0.00147 -0.00024 -0.00171 -3.02141 D42 -3.06598 0.00000 -0.00123 -0.00046 -0.00169 -3.06768 D43 1.13262 0.00000 -0.00138 -0.00023 -0.00161 1.13101 D44 -0.96832 0.00000 -0.00133 -0.00027 -0.00160 -0.96992 D45 -0.95957 0.00000 -0.00127 -0.00041 -0.00168 -0.96125 D46 -3.04415 -0.00000 -0.00142 -0.00018 -0.00160 -3.04575 D47 1.13810 -0.00000 -0.00137 -0.00023 -0.00159 1.13651 D48 -3.09621 0.00000 -0.00116 -0.00112 -0.00228 -3.09849 D49 0.04917 0.00000 -0.00187 -0.00130 -0.00317 0.04600 D50 1.12627 0.00000 -0.00114 -0.00121 -0.00235 1.12393 D51 -2.01154 0.00000 -0.00185 -0.00139 -0.00324 -2.01477 D52 -0.98663 0.00000 -0.00106 -0.00109 -0.00216 -0.98879 D53 2.15874 0.00001 -0.00177 -0.00127 -0.00305 2.15569 D54 1.12704 -0.00000 0.00096 0.00187 0.00283 1.12987 D55 -0.97555 -0.00000 0.00110 0.00193 0.00303 -0.97252 D56 -3.06419 -0.00000 0.00114 0.00203 0.00317 -3.06103 D57 -1.06934 0.00000 0.00031 0.00143 0.00174 -1.06760 D58 3.11126 0.00000 0.00045 0.00149 0.00194 3.11320 D59 1.02262 0.00000 0.00049 0.00159 0.00208 1.02469 D60 -3.11710 -0.00000 0.00087 0.00155 0.00241 -3.11469 D61 1.06350 -0.00000 0.00101 0.00160 0.00261 1.06611 D62 -1.02515 -0.00000 0.00105 0.00170 0.00275 -1.02240 D63 1.92228 -0.00001 0.00168 0.00047 0.00215 1.92443 D64 -1.24728 -0.00001 0.00247 0.00047 0.00294 -1.24434 D65 -2.18054 -0.00000 0.00204 0.00084 0.00288 -2.17766 D66 0.93308 -0.00000 0.00283 0.00084 0.00367 0.93675 D67 -0.11570 -0.00000 0.00167 0.00091 0.00259 -0.11311 D68 2.99793 -0.00000 0.00246 0.00091 0.00337 3.00130 D69 -0.00190 0.00000 -0.00064 -0.00016 -0.00080 -0.00270 D70 3.14059 0.00000 -0.00066 -0.00014 -0.00081 3.13978 D71 3.13606 0.00000 0.00004 0.00001 0.00005 3.13611 D72 -0.00464 0.00000 0.00002 0.00003 0.00005 -0.00459 D73 -3.14136 -0.00000 0.00061 0.00016 0.00077 -3.14059 D74 0.00851 0.00000 0.00053 0.00001 0.00054 0.00904 D75 0.00377 0.00000 -0.00005 -0.00001 -0.00006 0.00371 D76 -3.12955 0.00000 -0.00013 -0.00016 -0.00030 -3.12984 D77 -3.13862 -0.00000 -0.00003 -0.00001 -0.00004 -3.13866 D78 0.00297 -0.00000 -0.00004 -0.00002 -0.00006 0.00292 D79 0.00210 -0.00000 -0.00001 -0.00003 -0.00004 0.00206 D80 -3.13949 0.00000 -0.00002 -0.00004 -0.00005 -3.13955 D81 -0.00050 -0.00000 0.00008 -0.00002 0.00007 -0.00043 D82 -3.14082 0.00000 -0.00003 0.00002 -0.00002 -3.14083 D83 3.13265 -0.00000 0.00016 0.00014 0.00030 3.13295 D84 -0.00767 -0.00000 0.00005 0.00017 0.00022 -0.00745 D85 0.00058 -0.00000 -0.00145 -0.00067 -0.00211 -0.00153 D86 3.14130 -0.00000 -0.00827 -0.00611 -0.01438 3.12692 D87 -3.14156 0.00000 0.00254 0.00241 0.00495 -3.13661 D88 -0.00084 -0.00000 -0.00429 -0.00303 -0.00732 -0.00816 D89 -3.09874 -0.00000 -0.06308 -0.04561 -0.10868 3.07577 D90 0.04330 -0.00001 -0.06285 -0.04586 -0.10871 -0.06541 D91 0.04342 -0.00001 -0.06722 -0.04881 -0.11602 -0.07260 D92 -3.09772 -0.00001 -0.06699 -0.04906 -0.11605 3.06941 D93 -3.14148 -0.00000 0.00005 -0.00004 0.00001 -3.14147 D94 0.00152 0.00000 0.00004 -0.00000 0.00004 0.00156 D95 0.00011 -0.00000 0.00006 -0.00003 0.00003 0.00014 D96 -3.14007 -0.00000 0.00005 0.00001 0.00006 -3.14002 D97 3.14073 0.00000 -0.00008 0.00006 -0.00002 3.14070 D98 -0.00228 0.00000 -0.00007 0.00002 -0.00005 -0.00234 D99 -0.00212 -0.00000 0.00003 0.00003 0.00006 -0.00206 D100 3.13806 -0.00000 0.00004 -0.00001 0.00003 3.13808 D101 -3.13967 -0.00000 -0.00348 -0.00277 -0.00624 3.13727 D102 0.00512 -0.00001 -0.00821 -0.00611 -0.01432 -0.00920 D103 0.00147 -0.00000 -0.00370 -0.00252 -0.00621 -0.00474 D104 -3.13692 -0.00000 -0.00843 -0.00585 -0.01429 3.13198 D105 3.14009 0.00000 0.00282 0.00229 0.00511 -3.13799 D106 -0.00018 0.00000 0.00206 0.00189 0.00395 0.00377 D107 -0.00107 0.00000 0.00304 0.00204 0.00508 0.00401 D108 -3.14134 0.00000 0.00228 0.00164 0.00392 -3.13742 D109 -0.00086 -0.00000 0.00185 0.00126 0.00311 0.00226 D110 -3.14097 -0.00000 -0.00053 -0.00044 -0.00096 3.14126 D111 3.13759 0.00000 0.00651 0.00455 0.01105 -3.13455 D112 -0.00252 0.00000 0.00413 0.00285 0.00697 0.00445 D113 0.00006 -0.00000 -0.00054 -0.00033 -0.00087 -0.00081 D114 -3.14086 -0.00000 -0.00130 -0.00089 -0.00219 3.14014 D115 3.14031 0.00000 0.00023 0.00008 0.00031 3.14062 D116 -0.00061 -0.00000 -0.00053 -0.00048 -0.00101 -0.00162 D117 -0.00018 0.00000 0.00071 0.00050 0.00121 0.00103 D118 -3.14136 0.00000 -0.00048 -0.00033 -0.00080 3.14102 D119 3.13993 0.00000 0.00308 0.00219 0.00528 -3.13798 D120 -0.00125 0.00000 0.00189 0.00137 0.00326 0.00201 D121 0.00058 -0.00000 -0.00136 -0.00096 -0.00233 -0.00175 D122 -3.14143 -0.00000 -0.00017 -0.00014 -0.00031 3.14145 D123 3.14150 0.00000 -0.00061 -0.00041 -0.00102 3.14049 D124 -0.00050 -0.00000 0.00058 0.00042 0.00100 0.00050 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.419019 0.000006 NO RMS Displacement 0.062063 0.000004 NO Predicted change in Energy=-2.313301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750910 -1.733311 2.544312 2 9 0 -3.561277 -1.155044 1.721710 3 9 0 -7.004244 -1.076605 -1.440191 4 8 0 -0.868246 0.304049 -1.250290 5 7 0 -2.130953 2.027612 0.756210 6 7 0 1.549810 -1.017986 0.219931 7 7 0 -1.825940 2.743477 -0.346576 8 7 0 -3.506047 3.728983 0.785016 9 7 0 8.661931 0.910387 -1.674538 10 6 0 -1.556041 -0.206700 -0.137375 11 6 0 -0.885092 -1.562835 0.242344 12 6 0 -1.432327 0.790744 1.037150 13 6 0 -3.032307 -0.447067 -0.477115 14 6 0 -0.804475 -2.498977 -0.964830 15 6 0 0.479229 -1.390437 0.853249 16 6 0 -3.962455 -0.904522 0.456981 17 6 0 -3.513691 -0.214857 -1.767044 18 6 0 2.649845 -0.972037 1.046374 19 6 0 -5.297994 -1.123915 0.165213 20 6 0 -4.845921 -0.420698 -2.110947 21 6 0 -3.134439 2.625510 1.414463 22 6 0 2.401671 -1.330779 2.348324 23 6 0 -5.716866 -0.872311 -1.132464 24 6 0 3.946786 -0.566632 0.485588 25 6 0 -2.680311 3.751528 -0.285970 26 6 0 5.088286 -0.424416 1.289228 27 6 0 4.054932 -0.312536 -0.889580 28 6 0 6.301267 -0.046477 0.739776 29 6 0 5.263078 0.067097 -1.450857 30 6 0 6.396010 0.201545 -0.637432 31 6 0 7.645230 0.592381 -1.208642 32 1 0 -1.525815 -2.019871 1.002558 33 1 0 -0.374645 1.018403 1.192810 34 1 0 -1.849067 0.378616 1.956036 35 1 0 -0.148079 -2.077788 -1.727777 36 1 0 -1.795764 -2.653487 -1.398483 37 1 0 -0.407371 -3.470262 -0.659033 38 1 0 -1.067390 1.258974 -1.297446 39 1 0 -2.809222 0.130465 -2.515299 40 1 0 -5.983170 -1.478358 0.926016 41 1 0 -5.207254 -0.237316 -3.116539 42 1 0 -3.549093 2.233567 2.332839 43 1 0 3.085354 -1.390230 3.182897 44 1 0 -2.698754 4.525501 -1.041088 45 1 0 5.035990 -0.604818 2.357679 46 1 0 3.173199 -0.418123 -1.511158 47 1 0 7.177018 0.060615 1.370802 48 1 0 5.335300 0.259760 -2.516059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.427869 0.000000 3 F 8.743566 4.675232 0.000000 4 O 4.601250 4.267804 6.292275 0.000000 5 N 5.064285 3.620403 6.181367 2.931064 0.000000 6 N 2.559819 5.328915 8.713855 3.123512 4.807419 7 N 5.919377 4.742117 6.527163 2.772127 1.349679 8 N 7.145170 4.973346 6.346858 4.778142 2.187779 9 N 9.347303 12.853299 15.793419 9.558865 11.119490 10 C 3.852792 2.894223 5.668948 1.404459 2.474099 11 C 2.829244 3.084928 6.364853 2.390292 3.835040 12 C 3.661818 2.964311 6.377340 2.405710 1.448049 13 C 5.009608 2.369783 4.135229 2.417671 2.908188 14 C 3.914019 4.077206 6.378576 2.818245 5.021108 15 C 1.746730 4.139483 7.833309 3.018584 4.301805 16 C 5.221078 1.350276 3.589060 3.734908 3.470064 17 C 6.251425 3.613533 3.610180 2.744937 3.647936 18 C 2.535608 6.250408 9.969722 4.390903 5.651382 19 C 6.528454 2.332346 2.343256 4.864709 4.506833 20 C 7.397223 4.108386 2.353399 4.133749 4.646058 21 C 5.947421 3.816959 6.068780 4.198299 1.340807 22 C 1.710395 5.998355 10.143405 5.129819 5.861594 23 C 7.489468 3.587871 1.339318 4.990673 4.983514 24 C 3.976570 7.631857 11.130757 5.191907 6.613792 25 C 7.061673 5.374135 6.583274 4.012307 2.088019 26 C 4.701199 8.691133 12.413878 6.516141 7.642903 27 C 4.972602 8.095387 11.099205 4.974734 6.815431 28 C 6.075214 9.973109 13.522206 7.448836 8.683574 29 C 6.289873 9.456641 12.320526 6.139179 7.961562 30 C 6.762715 10.322473 13.484988 7.290784 8.830960 31 C 8.186889 11.714361 14.746057 8.518459 10.074437 32 H 2.764525 2.325556 6.072063 3.302775 4.099878 33 H 3.265786 3.893357 7.434604 2.592814 2.072134 34 H 3.400909 2.310560 6.342545 3.353818 2.058696 35 H 4.379223 4.939670 6.934844 2.533729 5.191944 36 H 4.783085 3.885611 5.442110 3.103106 5.164082 37 H 3.823615 4.579880 7.061057 3.848040 5.932981 38 H 5.197988 4.600246 6.381343 0.976608 2.437103 39 H 6.461258 4.491143 4.495674 2.323309 3.842133 40 H 6.930492 2.569674 2.608243 5.837442 5.211548 41 H 8.353619 5.192313 2.596868 4.754255 5.439826 42 H 5.854133 3.443300 6.093526 4.873273 2.130563 43 H 2.444407 6.809412 11.102761 6.176948 6.691810 44 H 7.995499 6.375390 7.076731 4.605994 3.129238 45 H 4.435114 8.638299 12.633829 6.978789 7.801248 46 H 4.903471 7.506507 10.198969 4.113741 6.265509 47 H 6.774227 10.812582 14.501832 8.464967 9.533369 48 H 7.113108 9.955372 12.458238 6.331518 8.341341 6 7 8 9 10 6 N 0.000000 7 N 5.085787 0.000000 8 N 6.958069 2.252661 0.000000 9 N 7.608541 10.729359 12.730027 0.000000 10 C 3.229886 2.969875 4.488088 10.393156 0.000000 11 C 2.495218 4.447061 5.930197 10.046736 1.559955 12 C 3.582247 2.425448 3.605154 10.452828 1.545869 13 C 4.669862 3.413493 4.388257 11.833498 1.533805 14 C 3.023186 5.376705 7.010559 10.086639 2.550307 15 C 1.298443 4.882892 6.488108 8.867925 2.554387 16 C 5.518526 4.303289 4.667471 12.931062 2.575081 17 C 5.498375 3.690254 4.697547 12.227858 2.547210 18 C 1.376661 5.981472 7.750026 6.862366 4.435818 19 C 6.848842 5.222433 5.210168 14.226825 3.864590 20 C 6.833383 4.716492 5.234665 13.580291 3.842407 21 C 6.053442 2.197121 1.323612 12.314135 3.594573 22 C 2.313776 6.460243 7.933867 7.771557 4.806842 23 C 7.392887 5.369437 5.453105 14.499023 4.329631 24 C 2.453526 6.706243 8.607363 5.392617 5.549661 25 C 6.395165 1.322796 1.352538 11.774832 4.117479 26 C 3.743866 7.779328 9.558636 4.830791 6.799242 27 C 2.829189 6.649717 8.735363 4.830749 5.662158 28 C 4.877542 8.661150 10.509023 3.509591 7.907741 29 C 4.213941 7.657456 9.762485 3.509041 6.949863 30 C 5.070304 8.610835 10.607399 2.590838 7.978210 31 C 6.464383 9.750561 11.754315 1.162698 9.297824 32 H 3.328024 4.959811 6.084239 10.933591 2.141950 33 H 2.965957 2.729808 4.161637 9.481194 2.160085 34 H 4.064102 3.300777 3.916865 11.133055 2.193361 35 H 2.792772 5.288434 7.163007 9.303133 2.830672 36 H 4.060418 5.498604 6.959071 11.051731 2.763083 37 H 3.258342 6.381264 7.969706 10.122922 3.498915 38 H 3.786386 1.919193 4.047794 9.742863 1.932031 39 H 5.272720 3.535256 4.932239 11.528334 2.708997 40 H 7.579992 6.060193 5.768225 15.064792 4.727302 41 H 7.576238 5.290662 5.817883 13.991099 4.712505 42 H 6.405919 3.226226 2.152645 12.919713 4.003638 43 H 3.357920 7.325676 8.683476 7.745045 5.828165 44 H 7.097233 2.102322 2.149609 11.938822 4.951385 45 H 4.110247 8.100011 9.706776 5.630459 7.059651 46 H 2.447835 6.028545 8.190435 5.649585 4.929268 47 H 5.844087 9.549890 11.310524 3.493018 8.866362 48 H 4.842335 7.884089 10.054950 3.492555 7.305224 11 12 13 14 15 11 C 0.000000 12 C 2.543721 0.000000 13 C 2.524498 2.526877 0.000000 14 C 1.529749 3.901844 3.067806 0.000000 15 C 1.504759 2.906100 3.871782 2.486397 0.000000 16 C 3.154299 3.100334 1.395340 3.812698 4.485722 17 C 3.572704 3.634118 1.396270 3.633263 4.918469 18 C 3.673049 4.446528 5.906222 4.278880 2.218993 19 C 4.435346 4.401088 2.450316 4.833167 5.824151 20 C 4.746643 4.799034 2.441168 4.686801 6.171230 21 C 4.896494 2.530991 3.609601 6.111475 5.431518 22 C 3.910474 4.573792 6.188066 4.756159 2.436101 23 C 5.070795 5.082347 2.795921 5.177425 6.527106 24 C 4.939498 5.575083 7.046192 5.330305 3.582985 25 C 5.634215 3.474817 4.217658 6.561130 6.141688 26 C 6.170350 6.637662 8.310506 6.641477 4.729343 27 C 5.219995 5.919420 7.100506 5.329167 4.121283 28 C 7.361423 7.784462 9.421088 7.707919 5.976222 29 C 6.582068 7.179297 8.368151 6.605767 5.506226 30 C 7.543308 8.027094 9.451960 7.697207 6.305936 31 C 8.917215 9.353340 10.752924 9.000748 7.715862 32 H 1.094226 2.812382 2.632995 2.149532 2.106818 33 H 2.797630 1.093046 3.464017 4.148750 2.578161 34 H 2.763190 1.089896 2.828786 4.231214 3.125164 35 H 2.165582 4.185999 3.541494 1.091029 2.743658 36 H 2.170520 4.234044 2.691886 1.092969 3.441102 37 H 2.163094 4.699335 4.007879 1.092977 2.720060 38 H 3.219751 2.408891 2.728446 3.781792 3.746585 39 H 3.764855 3.866743 2.130142 3.651975 4.947137 40 H 5.144408 5.086389 3.426358 5.606767 6.463407 41 H 5.632066 5.706147 3.426507 5.397167 7.030291 42 H 5.087213 2.870757 3.917742 6.387842 5.616937 43 H 4.943793 5.456219 7.191037 5.793422 3.495590 44 H 6.481080 4.457726 5.015551 7.275809 6.977565 45 H 6.360162 6.747631 8.553266 6.981257 4.862569 46 H 4.566712 5.400565 6.291135 4.522203 3.713931 47 H 8.301002 8.646689 10.387629 8.701202 6.872684 48 H 7.044425 7.662115 8.641397 6.907516 6.136515 16 17 18 19 20 16 C 0.000000 17 C 2.371352 0.000000 18 C 6.638859 6.817464 0.000000 19 C 1.384531 2.782757 7.997978 0.000000 20 C 2.758414 1.391214 8.152249 2.424827 0.000000 21 C 3.750134 4.281763 6.821713 4.505527 4.963573 22 C 6.652891 7.291984 1.373083 8.005847 8.558091 23 C 2.367558 2.385145 8.646337 1.386624 1.385615 24 C 7.916507 7.801078 1.469997 9.267101 9.169241 25 C 4.886171 4.315127 7.245535 5.552096 5.042606 26 C 9.101596 9.131196 2.510949 10.470316 10.499985 27 C 8.151206 7.619944 2.481357 9.447124 8.984911 28 C 10.303407 10.131432 3.779358 11.663355 11.512014 29 C 9.470710 8.786988 3.760978 10.750183 10.142265 30 C 10.474680 9.982565 4.271563 11.796220 11.355151 31 C 11.821733 11.202008 5.699682 13.128602 12.564606 32 H 2.734753 3.857515 4.305347 3.966512 4.824352 33 H 4.136601 4.487235 3.623649 5.466704 5.742659 34 H 2.891370 4.121227 4.784554 4.166503 5.114723 35 H 4.549635 3.846999 4.092307 5.569103 4.996247 36 H 3.346069 3.005666 5.344908 4.129207 3.846611 37 H 4.524062 4.634067 4.300710 5.486613 5.577510 38 H 4.017478 2.894321 4.928360 5.071049 4.214307 39 H 3.351953 1.084164 6.610782 3.866859 2.148354 40 H 2.152341 3.866178 8.648687 1.083475 3.411030 41 H 3.842490 2.165593 8.922088 3.400615 1.084161 42 H 3.679309 4.775466 7.096318 4.362332 5.336114 43 H 7.572196 8.332516 2.220199 8.913914 9.584879 44 H 5.772893 4.864374 7.949084 6.334596 5.497254 45 H 9.201874 9.500656 2.747373 10.576748 10.846875 46 H 7.418066 6.694871 2.668650 8.664264 8.041519 47 H 11.218485 11.145099 4.654774 12.588982 12.526184 48 H 9.830705 8.893308 4.628166 11.053086 10.211973 21 22 23 24 25 21 C 0.000000 22 C 6.868248 0.000000 23 C 5.038900 8.845152 0.000000 24 C 7.822808 2.537930 9.802944 0.000000 25 C 2.089406 7.654795 5.596169 7.947341 0.000000 26 C 8.771029 3.026728 11.082262 1.403241 8.959401 27 C 8.101098 3.775462 9.790832 1.402621 7.889517 28 C 9.829917 4.409503 12.191096 2.424614 9.805394 29 C 9.234383 4.957367 11.024656 2.425707 8.833428 30 C 10.045663 5.217040 12.170456 2.801779 9.752206 31 C 11.278987 6.621591 13.442349 4.229919 10.837358 32 H 4.933244 4.208453 4.841500 5.685818 6.025132 33 H 3.201310 3.815992 6.125441 4.656959 3.869478 34 H 2.644620 4.598335 5.105245 6.053728 4.134501 35 H 6.396329 4.865577 5.728784 4.893924 6.517049 36 H 6.129643 5.779842 4.314905 6.393869 6.560818 37 H 6.992476 4.638135 5.929944 5.357229 7.580217 38 H 3.673494 5.659756 5.117346 5.626189 3.136467 39 H 4.666266 7.276225 3.372268 7.425288 4.254248 40 H 5.019520 8.505897 2.162303 9.981445 6.303134 41 H 5.746503 9.431654 2.144639 9.842774 5.505310 42 H 1.081191 6.936598 5.133619 8.212287 3.149151 43 H 7.611791 1.080495 9.816806 2.948874 8.468389 44 H 3.135206 8.473397 6.184959 8.510215 1.081470 45 H 8.836322 2.732535 11.308253 2.166230 9.247051 46 H 7.590076 4.040271 8.909711 2.146505 7.290450 47 H 10.625758 5.069070 13.167723 3.407556 10.655265 48 H 9.632354 5.899001 11.195816 3.408926 9.023068 26 27 28 29 30 26 C 0.000000 27 C 2.414031 0.000000 28 C 1.384218 2.787761 0.000000 29 C 2.789302 1.385197 2.426851 0.000000 30 C 2.411222 2.410084 1.402567 1.401167 0.000000 31 C 3.716341 3.716304 2.451674 2.451375 1.428140 32 H 6.809845 6.135138 8.076296 7.514237 8.389253 33 H 5.651074 5.072366 6.775471 6.299038 7.061077 34 H 7.015437 6.590329 8.251542 7.892185 8.645156 35 H 6.265419 4.635082 7.197854 5.827335 7.014935 36 H 7.718983 6.322157 8.771007 7.565155 8.708362 37 H 6.578385 5.471429 7.660600 6.730073 7.731017 38 H 6.886003 5.373470 7.755745 6.443519 7.566777 39 H 8.783675 7.067943 9.676147 8.142425 9.395091 40 H 11.127437 10.267377 12.369008 11.598106 12.590097 41 H 11.200175 9.526441 12.138930 10.606367 11.873260 42 H 9.097160 8.642212 10.235529 9.831802 10.576233 43 H 2.920704 4.322797 4.256361 5.323341 5.299916 44 H 9.516830 8.309142 10.250603 9.134334 10.078406 45 H 1.084835 3.404791 2.128446 3.874014 3.386823 46 H 3.392604 1.083956 3.871645 2.146316 3.396159 47 H 2.145858 3.872465 1.084713 3.409540 2.159361 48 H 3.874187 2.147626 3.409888 1.084892 2.158178 31 32 33 34 35 31 C 0.000000 32 H 9.788837 0.000000 33 H 8.382533 3.254612 0.000000 34 H 10.010123 2.601222 1.779259 0.000000 35 H 8.254391 3.058797 4.262342 4.743181 0.000000 36 H 9.985192 2.497867 4.713508 4.522089 1.776156 37 H 9.036123 2.472941 4.855771 4.871441 1.774382 38 H 8.738534 4.031252 2.595986 3.459941 3.487735 39 H 10.545913 4.318147 4.523900 4.579991 3.546583 40 H 13.949122 4.490780 6.144961 4.647591 6.438184 41 H 13.019785 5.804950 6.595561 6.114557 5.559788 42 H 11.855313 4.894389 3.585166 2.544192 6.829589 43 H 6.633915 5.139378 4.661926 5.383541 5.919675 44 H 11.067769 6.956592 4.763562 5.186654 7.112026 45 H 4.578216 6.848067 5.767732 6.966525 6.762778 46 H 4.594747 5.564629 4.686389 6.154623 3.719179 47 H 2.674982 8.955631 7.614240 9.050626 8.235958 48 H 2.675024 8.040664 6.850892 8.463385 6.012733 36 37 38 39 40 36 H 0.000000 37 H 1.772440 0.000000 38 H 3.980966 4.817559 0.000000 39 H 3.166191 4.709548 2.406383 0.000000 40 H 4.931389 6.129404 6.049931 4.950243 0.000000 41 H 4.519719 6.287300 4.763030 2.499462 4.299358 42 H 6.393765 7.166267 4.504182 5.336187 4.656422 43 H 6.812501 5.593397 6.658606 8.338344 9.345556 44 H 7.244377 8.326382 3.660228 4.637008 7.120619 45 H 8.060934 6.851387 7.354244 9.264659 11.146059 46 H 5.449783 4.781438 4.565186 6.090862 9.534306 47 H 9.774768 8.608732 8.747906 10.715952 13.257330 48 H 7.783833 7.095060 6.593776 8.145548 11.957286 41 42 43 44 45 41 H 0.000000 42 H 6.208903 0.000000 43 H 10.477569 7.607260 0.000000 44 H 5.769271 4.166464 9.289448 0.000000 45 H 11.620076 9.042163 2.258946 9.884233 0.000000 46 H 8.534748 8.185168 4.794461 7.690268 4.297993 47 H 13.175552 10.986205 4.704291 11.103301 2.449638 48 H 10.571334 10.312137 6.345299 9.215102 4.958871 46 47 48 46 H 0.000000 47 H 4.956354 0.000000 48 H 2.478716 4.305725 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757607 0.0623001 0.0596495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8645445729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000430 -0.003427 0.000662 Rot= 0.999998 -0.002055 -0.000198 0.000305 Ang= -0.24 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2991 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3575. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2061 107. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75126083 A.U. after 10 cycles NFock= 10 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 0.000037822 0.000007571 0.000021392 2 9 0.000036818 0.000029209 -0.000015810 3 9 -0.000025436 -0.000001505 -0.000011888 4 8 -0.000001224 0.000022013 0.000050432 5 7 -0.000049055 -0.000020659 -0.000104481 6 7 0.000039881 -0.000051129 -0.000182957 7 7 -0.000039278 0.000086563 0.000158567 8 7 -0.000046196 0.000060039 -0.000002122 9 7 -0.000013658 -0.000007198 0.000041976 10 6 -0.000067381 -0.000068209 -0.000036283 11 6 0.000003749 0.000031334 -0.000084878 12 6 -0.000023885 -0.000093643 -0.000010250 13 6 0.000076625 0.000028897 0.000125274 14 6 -0.000001598 0.000109865 0.000072021 15 6 -0.000072354 0.000004085 0.000007617 16 6 0.000095839 0.000037831 -0.000038284 17 6 0.000049009 0.000005558 0.000057454 18 6 -0.000017477 0.000039367 0.000047622 19 6 -0.000085047 -0.000006466 -0.000083321 20 6 0.000015629 0.000014394 -0.000025872 21 6 0.000114369 0.000024089 0.000009137 22 6 0.000068478 0.000049806 -0.000022773 23 6 0.000017716 -0.000025237 0.000090643 24 6 0.000061395 0.000016226 0.000010793 25 6 -0.000011029 -0.000064812 -0.000090964 26 6 -0.000212987 -0.000120760 0.000014820 27 6 -0.000073935 -0.000037485 0.000271923 28 6 0.000126258 0.000090433 -0.000261694 29 6 0.000034442 0.000022188 -0.000075485 30 6 -0.000043197 -0.000041267 0.000205936 31 6 0.000092078 0.000031161 -0.000107936 32 1 -0.000037064 -0.000050797 0.000003667 33 1 0.000004708 -0.000014703 -0.000000246 34 1 -0.000022641 -0.000021225 0.000037115 35 1 -0.000002604 -0.000007632 -0.000000993 36 1 -0.000016922 -0.000015660 -0.000021522 37 1 0.000026878 -0.000018278 -0.000004741 38 1 0.000023005 -0.000002448 -0.000037392 39 1 -0.000032027 -0.000014701 -0.000038285 40 1 0.000011167 0.000006330 -0.000018384 41 1 0.000018316 0.000002961 0.000021245 42 1 0.000010413 -0.000030993 0.000004825 43 1 0.000194631 0.000034504 0.000038652 44 1 -0.000011207 0.000015116 0.000014121 45 1 -0.000244235 -0.000065772 0.000020999 46 1 -0.000034417 0.000000593 -0.000060188 47 1 0.000006007 0.000008030 -0.000029496 48 1 0.000019625 0.000002416 0.000040012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271923 RMS 0.000069541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396366 RMS 0.000071193 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 23 24 DE= 9.97D-06 DEPred=-2.31D-06 R=-4.31D+00 Trust test=-4.31D+00 RLast= 2.28D-01 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00001 0.00008 0.00087 0.00379 0.00640 Eigenvalues --- 0.00781 0.00960 0.01075 0.01281 0.01432 Eigenvalues --- 0.01578 0.01687 0.01791 0.02004 0.02020 Eigenvalues --- 0.02065 0.02078 0.02137 0.02142 0.02177 Eigenvalues --- 0.02179 0.02187 0.02194 0.02207 0.02216 Eigenvalues --- 0.02228 0.02242 0.02257 0.02272 0.02286 Eigenvalues --- 0.02290 0.02484 0.02519 0.02594 0.02838 Eigenvalues --- 0.03914 0.04824 0.04952 0.05451 0.05621 Eigenvalues --- 0.05676 0.05731 0.05938 0.06079 0.06793 Eigenvalues --- 0.06855 0.08091 0.08694 0.09407 0.12648 Eigenvalues --- 0.13919 0.15211 0.15947 0.15954 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16029 Eigenvalues --- 0.16059 0.16092 0.16342 0.16916 0.17115 Eigenvalues --- 0.17663 0.18742 0.20781 0.21564 0.22011 Eigenvalues --- 0.22534 0.22826 0.23423 0.23643 0.23997 Eigenvalues --- 0.24323 0.24557 0.24893 0.24976 0.25010 Eigenvalues --- 0.25073 0.25391 0.25889 0.26258 0.27080 Eigenvalues --- 0.27961 0.28216 0.28495 0.29623 0.31224 Eigenvalues --- 0.32389 0.32516 0.34117 0.34426 0.34470 Eigenvalues --- 0.34555 0.34709 0.34850 0.34946 0.35097 Eigenvalues --- 0.35406 0.35443 0.35477 0.35487 0.35537 Eigenvalues --- 0.35615 0.35690 0.35929 0.36173 0.36224 Eigenvalues --- 0.39445 0.41453 0.41759 0.42410 0.42914 Eigenvalues --- 0.43036 0.43721 0.44091 0.45415 0.46379 Eigenvalues --- 0.46781 0.47293 0.47497 0.47650 0.47667 Eigenvalues --- 0.48253 0.48727 0.49223 0.52233 0.53149 Eigenvalues --- 0.53654 0.56631 0.56968 0.60557 0.62944 Eigenvalues --- 0.65135 1.27099 1.66476 Eigenvalue 1 is 8.49D-06 Eigenvector: D15 D14 D13 D12 D11 1 -0.35200 -0.35174 -0.34792 -0.23234 -0.23209 D10 D65 D67 D63 D6 1 -0.22826 0.21247 0.20775 0.20186 0.19135 Eigenvalue 2 is 7.62D-05 Eigenvector: D92 D91 D90 D89 D31 1 0.40709 0.40660 0.35927 0.35878 -0.17529 D37 D32 D38 D34 D30 1 -0.17437 -0.15806 -0.15714 -0.15440 -0.15148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.03620880D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08843 -1.36286 0.60575 -0.45927 2.12794 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09622238 RMS(Int)= 0.00451391 Iteration 2 RMS(Cart)= 0.00845204 RMS(Int)= 0.00002351 Iteration 3 RMS(Cart)= 0.00005843 RMS(Int)= 0.00000021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30084 0.00012 0.00051 0.00004 0.00055 3.30139 R2 3.23218 0.00000 0.00033 0.00002 0.00035 3.23253 R3 2.55165 -0.00001 -0.00002 0.00002 0.00000 2.55166 R4 2.53094 0.00003 0.00013 -0.00003 0.00011 2.53105 R5 2.65404 0.00001 0.00018 -0.00002 0.00016 2.65420 R6 1.84552 -0.00001 -0.00007 0.00000 -0.00007 1.84546 R7 2.55052 -0.00005 -0.00023 0.00001 -0.00022 2.55031 R8 2.73642 0.00008 0.00030 -0.00001 0.00028 2.73670 R9 2.53376 -0.00004 -0.00008 0.00001 -0.00007 2.53369 R10 2.45370 0.00004 0.00010 -0.00002 0.00007 2.45378 R11 2.60151 -0.00000 -0.00044 -0.00000 -0.00044 2.60107 R12 2.49972 -0.00002 -0.00011 -0.00000 -0.00011 2.49961 R13 2.50126 0.00006 0.00011 -0.00001 0.00011 2.50137 R14 2.55593 0.00000 0.00012 0.00000 0.00012 2.55605 R15 2.19718 -0.00003 -0.00005 -0.00000 -0.00005 2.19713 R16 2.94789 -0.00006 -0.00021 0.00006 -0.00015 2.94774 R17 2.92127 -0.00005 -0.00017 0.00001 -0.00016 2.92111 R18 2.89847 -0.00020 -0.00087 0.00001 -0.00086 2.89761 R19 2.89081 -0.00008 -0.00035 0.00001 -0.00034 2.89047 R20 2.84358 -0.00003 -0.00016 0.00000 -0.00016 2.84342 R21 2.06779 0.00005 0.00023 -0.00000 0.00022 2.06801 R22 2.06556 0.00000 0.00003 0.00000 0.00003 2.06559 R23 2.05961 0.00005 0.00012 -0.00000 0.00011 2.05972 R24 2.63681 -0.00012 -0.00035 -0.00001 -0.00035 2.63646 R25 2.63857 -0.00003 -0.00001 0.00001 0.00001 2.63858 R26 2.06175 -0.00001 -0.00003 -0.00000 -0.00003 2.06172 R27 2.06541 0.00003 0.00007 -0.00000 0.00006 2.06548 R28 2.06543 0.00003 0.00011 -0.00000 0.00011 2.06554 R29 2.61638 0.00007 0.00028 -0.00001 0.00027 2.61665 R30 2.62901 -0.00002 -0.00008 -0.00001 -0.00009 2.62893 R31 2.04877 0.00000 -0.00001 0.00000 -0.00001 2.04876 R32 2.59475 -0.00014 -0.00036 -0.00000 -0.00036 2.59439 R33 2.77789 -0.00031 -0.00110 0.00001 -0.00109 2.77680 R34 2.62034 -0.00007 -0.00031 0.00001 -0.00029 2.62005 R35 2.04747 -0.00002 -0.00008 0.00000 -0.00008 2.04739 R36 2.61843 0.00002 0.00011 0.00001 0.00012 2.61855 R37 2.04877 -0.00003 -0.00009 0.00001 -0.00009 2.04868 R38 2.04315 0.00001 0.00004 0.00000 0.00004 2.04320 R39 2.04184 0.00015 0.00049 0.00001 0.00051 2.04235 R40 2.65174 -0.00034 -0.00089 0.00000 -0.00089 2.65085 R41 2.65057 -0.00018 -0.00062 0.00002 -0.00059 2.64998 R42 2.04368 0.00000 0.00001 0.00000 0.00001 2.04369 R43 2.61579 0.00020 0.00044 -0.00001 0.00043 2.61622 R44 2.05004 0.00004 0.00014 -0.00001 0.00014 2.05018 R45 2.61764 0.00010 0.00024 -0.00001 0.00023 2.61787 R46 2.04838 0.00006 0.00039 0.00001 0.00040 2.04878 R47 2.65047 -0.00014 -0.00036 0.00001 -0.00035 2.65012 R48 2.04981 -0.00001 -0.00001 0.00000 -0.00000 2.04981 R49 2.64782 0.00003 0.00020 0.00001 0.00021 2.64803 R50 2.05015 -0.00004 -0.00010 0.00001 -0.00009 2.05005 R51 2.69879 0.00010 0.00039 -0.00000 0.00039 2.69918 A1 1.56378 0.00002 0.00008 0.00000 0.00008 1.56386 A2 1.86919 0.00008 0.00002 0.00003 0.00005 1.86924 A3 2.09733 0.00012 0.00032 0.00001 0.00033 2.09766 A4 1.91107 -0.00005 -0.00006 -0.00001 -0.00008 1.91100 A5 2.27408 -0.00007 -0.00027 0.00000 -0.00026 2.27382 A6 1.95584 -0.00014 -0.00051 0.00003 -0.00048 1.95536 A7 1.79343 0.00007 0.00015 0.00004 0.00019 1.79361 A8 1.79164 -0.00004 -0.00016 0.00005 -0.00011 1.79153 A9 1.87381 -0.00003 -0.00003 0.00001 -0.00001 1.87380 A10 1.90522 0.00003 -0.00033 -0.00000 -0.00033 1.90489 A11 1.93138 0.00002 0.00017 -0.00001 0.00016 1.93154 A12 1.91938 0.00001 0.00018 -0.00000 0.00018 1.91955 A13 1.90885 0.00002 -0.00020 -0.00001 -0.00021 1.90864 A14 1.92456 -0.00005 0.00021 0.00001 0.00021 1.92478 A15 1.94183 0.00002 -0.00004 -0.00001 -0.00005 1.94178 A16 1.97055 -0.00002 -0.00107 -0.00002 -0.00109 1.96946 A17 1.85498 0.00000 0.00046 0.00001 0.00047 1.85545 A18 1.92059 -0.00003 -0.00030 -0.00001 -0.00032 1.92027 A19 1.90023 -0.00001 0.00001 0.00002 0.00003 1.90026 A20 1.87203 0.00003 0.00105 0.00001 0.00106 1.87309 A21 1.94455 0.00003 -0.00034 0.00000 -0.00033 1.94422 A22 1.89291 0.00002 0.00027 -0.00000 0.00026 1.89318 A23 1.87767 -0.00003 -0.00007 0.00001 -0.00007 1.87761 A24 1.89656 -0.00002 -0.00018 -0.00002 -0.00020 1.89636 A25 1.94549 -0.00000 0.00042 0.00000 0.00042 1.94590 A26 1.90571 0.00001 -0.00010 0.00001 -0.00009 1.90563 A27 2.14683 -0.00003 -0.00001 0.00002 0.00000 2.14683 A28 2.10645 0.00001 0.00003 -0.00001 0.00002 2.10646 A29 2.02991 0.00001 -0.00002 -0.00000 -0.00003 2.02988 A30 1.92548 0.00000 -0.00012 -0.00002 -0.00014 1.92534 A31 1.93031 0.00003 0.00048 0.00001 0.00049 1.93079 A32 1.92004 0.00000 -0.00003 0.00000 -0.00003 1.92000 A33 1.89946 -0.00001 0.00008 0.00001 0.00009 1.89955 A34 1.89666 -0.00001 -0.00034 0.00000 -0.00034 1.89632 A35 1.89115 -0.00001 -0.00007 0.00000 -0.00007 1.89108 A36 1.98261 0.00000 0.00000 -0.00002 -0.00002 1.98259 A37 2.10781 0.00012 0.00158 0.00005 0.00163 2.10944 A38 2.19248 -0.00012 -0.00162 -0.00003 -0.00165 2.19083 A39 2.08265 -0.00006 -0.00024 -0.00000 -0.00025 2.08241 A40 2.04269 0.00005 0.00016 -0.00000 0.00015 2.04285 A41 2.15784 0.00001 0.00009 0.00001 0.00009 2.15793 A42 2.13402 -0.00001 -0.00004 0.00000 -0.00004 2.13398 A43 2.05619 0.00005 0.00054 -0.00002 0.00051 2.05670 A44 2.09295 -0.00005 -0.00050 0.00002 -0.00048 2.09248 A45 1.99993 0.00022 0.00107 -0.00000 0.00107 2.00100 A46 2.07736 0.00018 0.00010 -0.00007 0.00002 2.07739 A47 2.20588 -0.00039 -0.00116 0.00008 -0.00109 2.20479 A48 2.04863 -0.00000 -0.00004 0.00000 -0.00003 2.04859 A49 2.11049 0.00001 -0.00008 0.00001 -0.00007 2.11042 A50 2.12407 -0.00000 0.00012 -0.00001 0.00010 2.12417 A51 2.06641 0.00001 0.00007 0.00001 0.00008 2.06649 A52 2.12164 -0.00002 -0.00018 0.00001 -0.00017 2.12147 A53 2.09513 0.00001 0.00011 -0.00002 0.00009 2.09522 A54 1.92667 0.00005 0.00011 -0.00002 0.00008 1.92676 A55 2.14407 -0.00005 -0.00016 -0.00001 -0.00016 2.14391 A56 2.21241 0.00001 0.00005 0.00003 0.00008 2.21249 A57 1.92259 -0.00009 -0.00064 -0.00001 -0.00064 1.92194 A58 2.10509 0.00018 0.00226 0.00002 0.00228 2.10737 A59 2.25544 -0.00009 -0.00157 -0.00001 -0.00158 2.25386 A60 2.06885 0.00002 0.00013 0.00001 0.00014 2.06898 A61 2.08478 0.00000 -0.00007 0.00001 -0.00006 2.08472 A62 2.12956 -0.00002 -0.00006 -0.00001 -0.00007 2.12949 A63 2.12607 -0.00040 -0.00163 0.00005 -0.00157 2.12450 A64 2.08519 0.00026 0.00047 -0.00007 0.00041 2.08560 A65 2.07192 0.00013 0.00115 0.00002 0.00117 2.07309 A66 2.00192 -0.00002 -0.00003 -0.00005 -0.00008 2.00184 A67 2.12281 0.00003 0.00021 0.00002 0.00024 2.12305 A68 2.15844 -0.00001 -0.00019 0.00003 -0.00016 2.15829 A69 2.10969 -0.00002 -0.00033 -0.00002 -0.00034 2.10934 A70 2.10364 -0.00025 -0.00270 0.00003 -0.00268 2.10096 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0.00006 -0.00398 0.00296 D23 -3.14065 -0.00001 0.00619 0.00010 0.00628 -3.13437 D24 0.00455 0.00004 0.00051 0.00007 0.00057 0.00512 D25 -3.14134 0.00001 0.00000 0.00006 0.00006 -3.14128 D26 0.00805 -0.00001 -0.00005 -0.00012 -0.00017 0.00788 D27 3.14117 0.00002 0.00048 0.00002 0.00050 -3.14152 D28 -0.00796 -0.00002 -0.00030 0.00003 -0.00027 -0.00823 D29 3.13803 0.00002 0.00022 0.00004 0.00026 3.13829 D30 -0.92296 0.00001 -0.00293 -0.00006 -0.00300 -0.92595 D31 1.24654 -0.00003 -0.00418 -0.00010 -0.00428 1.24227 D32 -2.98902 0.00000 -0.00319 -0.00010 -0.00329 -2.99231 D33 -2.99386 -0.00002 -0.00262 -0.00007 -0.00269 -2.99655 D34 -0.82436 -0.00006 -0.00386 -0.00011 -0.00397 -0.82833 D35 1.22326 -0.00003 -0.00288 -0.00010 -0.00298 1.22028 D36 1.17346 0.00002 -0.00286 -0.00007 -0.00293 1.17053 D37 -2.94022 -0.00001 -0.00410 -0.00011 -0.00421 -2.94444 D38 -0.89261 0.00002 -0.00312 -0.00010 -0.00322 -0.89583 D39 1.16402 0.00004 0.00241 0.00001 0.00242 1.16643 D40 -0.92049 0.00001 0.00240 0.00002 0.00242 -0.91807 D41 -3.02141 0.00002 0.00237 0.00002 0.00239 -3.01902 D42 -3.06768 0.00003 0.00229 0.00002 0.00231 -3.06537 D43 1.13101 -0.00000 0.00227 0.00003 0.00231 1.13331 D44 -0.96992 0.00001 0.00225 0.00003 0.00228 -0.96764 D45 -0.96125 0.00002 0.00228 0.00001 0.00230 -0.95895 D46 -3.04575 -0.00000 0.00227 0.00003 0.00230 -3.04346 D47 1.13651 0.00001 0.00225 0.00003 0.00227 1.13878 D48 -3.09849 0.00001 0.00287 0.00004 0.00291 -3.09558 D49 0.04600 0.00001 0.00437 0.00002 0.00439 0.05039 D50 1.12393 0.00002 0.00293 0.00004 0.00296 1.12689 D51 -2.01477 0.00002 0.00443 0.00001 0.00444 -2.01033 D52 -0.98879 0.00003 0.00270 0.00004 0.00274 -0.98605 D53 2.15569 0.00003 0.00420 0.00001 0.00422 2.15991 D54 1.12987 -0.00001 -0.00440 0.00001 -0.00440 1.12547 D55 -0.97252 -0.00002 -0.00473 0.00001 -0.00473 -0.97725 D56 -3.06103 -0.00003 -0.00492 -0.00000 -0.00493 -3.06595 D57 -1.06760 0.00002 -0.00276 0.00005 -0.00271 -1.07031 D58 3.11320 0.00001 -0.00309 0.00005 -0.00304 3.11016 D59 1.02469 0.00001 -0.00328 0.00004 -0.00324 1.02145 D60 -3.11469 -0.00000 -0.00386 0.00003 -0.00383 -3.11852 D61 1.06611 -0.00001 -0.00419 0.00003 -0.00416 1.06195 D62 -1.02240 -0.00001 -0.00438 0.00002 -0.00436 -1.02676 D63 1.92443 -0.00002 -0.00299 0.00010 -0.00289 1.92154 D64 -1.24434 -0.00002 -0.00457 0.00006 -0.00451 -1.24886 D65 -2.17766 -0.00002 -0.00407 0.00006 -0.00400 -2.18166 D66 0.93675 -0.00003 -0.00565 0.00002 -0.00563 0.93112 D67 -0.11311 -0.00003 -0.00361 0.00009 -0.00353 -0.11664 D68 3.00130 -0.00003 -0.00520 0.00005 -0.00515 2.99615 D69 -0.00270 0.00001 0.00139 0.00000 0.00139 -0.00132 D70 3.13978 0.00001 0.00137 0.00000 0.00138 3.14116 D71 3.13611 0.00001 -0.00005 0.00003 -0.00003 3.13609 D72 -0.00459 0.00000 -0.00007 0.00003 -0.00004 -0.00463 D73 -3.14059 -0.00001 -0.00130 -0.00001 -0.00130 3.14129 D74 0.00904 0.00001 -0.00096 -0.00002 -0.00097 0.00807 D75 0.00371 -0.00000 0.00011 -0.00003 0.00008 0.00379 D76 -3.12984 0.00001 0.00045 -0.00004 0.00041 -3.12944 D77 -3.13866 -0.00001 0.00004 -0.00001 0.00003 -3.13862 D78 0.00292 -0.00001 0.00007 -0.00000 0.00007 0.00298 D79 0.00206 -0.00000 0.00005 -0.00001 0.00004 0.00211 D80 -3.13955 -0.00000 0.00008 -0.00000 0.00008 -3.13947 D81 -0.00043 -0.00000 -0.00014 0.00002 -0.00012 -0.00055 D82 -3.14083 0.00000 0.00003 0.00001 0.00003 -3.14080 D83 3.13295 -0.00001 -0.00048 0.00002 -0.00045 3.13250 D84 -0.00745 -0.00001 -0.00031 0.00002 -0.00030 -0.00775 D85 -0.00153 0.00000 0.00361 -0.00004 0.00357 0.00204 D86 3.12692 -0.00000 0.02303 -0.00004 0.02298 -3.13329 D87 -3.13661 0.00002 -0.00750 -0.00008 -0.00758 3.13900 D88 -0.00816 0.00001 0.01192 -0.00008 0.01184 0.00368 D89 3.07577 0.00005 0.17430 -0.00005 0.17425 -3.03317 D90 -0.06541 0.00004 0.17412 0.00000 0.17412 0.10871 D91 -0.07260 0.00003 0.18585 -0.00001 0.18584 0.11324 D92 3.06941 0.00003 0.18566 0.00004 0.18571 -3.02807 D93 -3.14147 0.00000 -0.00003 0.00000 -0.00003 -3.14150 D94 0.00156 -0.00000 -0.00008 -0.00001 -0.00009 0.00147 D95 0.00014 -0.00000 -0.00007 -0.00000 -0.00007 0.00007 D96 -3.14002 -0.00000 -0.00011 -0.00001 -0.00012 -3.14014 D97 3.14070 0.00000 0.00008 -0.00001 0.00007 3.14077 D98 -0.00234 0.00000 0.00012 0.00001 0.00012 -0.00221 D99 -0.00206 -0.00000 -0.00008 0.00000 -0.00008 -0.00214 D100 3.13808 -0.00000 -0.00004 0.00002 -0.00002 3.13806 D101 3.13727 0.00000 0.00987 0.00005 0.00993 -3.13599 D102 -0.00920 -0.00000 0.02289 0.00003 0.02293 0.01372 D103 -0.00474 0.00001 0.01005 0.00000 0.01006 0.00532 D104 3.13198 0.00000 0.02307 -0.00002 0.02306 -3.12815 D105 -3.13799 0.00000 -0.00806 -0.00006 -0.00811 3.13708 D106 0.00377 0.00000 -0.00607 -0.00007 -0.00614 -0.00237 D107 0.00401 -0.00000 -0.00823 -0.00001 -0.00824 -0.00423 D108 -3.13742 -0.00000 -0.00625 -0.00002 -0.00627 3.13950 D109 0.00226 -0.00001 -0.00505 0.00001 -0.00504 -0.00278 D110 3.14126 -0.00000 0.00151 -0.00001 0.00151 -3.14042 D111 -3.13455 -0.00000 -0.01784 0.00003 -0.01781 3.13082 D112 0.00445 0.00000 -0.01129 0.00001 -0.01127 -0.00682 D113 -0.00081 -0.00000 0.00143 0.00000 0.00143 0.00062 D114 3.14014 -0.00000 0.00355 0.00002 0.00356 -3.13949 D115 3.14062 0.00000 -0.00058 0.00001 -0.00057 3.14005 D116 -0.00162 0.00000 0.00153 0.00003 0.00156 -0.00006 D117 0.00103 0.00000 -0.00194 -0.00002 -0.00195 -0.00092 D118 3.14102 0.00001 0.00131 -0.00002 0.00128 -3.14088 D119 -3.13798 -0.00000 -0.00848 0.00000 -0.00847 3.13673 D120 0.00201 0.00000 -0.00523 -0.00001 -0.00524 -0.00323 D121 -0.00175 0.00000 0.00373 0.00001 0.00374 0.00199 D122 3.14145 -0.00000 0.00049 0.00002 0.00050 -3.14124 D123 3.14049 0.00000 0.00163 -0.00000 0.00162 -3.14108 D124 0.00050 -0.00000 -0.00162 0.00000 -0.00162 -0.00112 Item Value Threshold Converged? Maximum Force 0.000396 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.668895 0.000006 NO RMS Displacement 0.099509 0.000004 NO Predicted change in Energy=-3.443806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752601 -1.685523 2.576259 2 9 0 -3.567229 -1.120993 1.735087 3 9 0 -6.995667 -1.105084 -1.443840 4 8 0 -0.861516 0.283018 -1.250907 5 7 0 -2.134275 2.036784 0.723893 6 7 0 1.550140 -1.021248 0.236014 7 7 0 -1.829455 2.734793 -0.390195 8 7 0 -3.512563 3.735914 0.722972 9 7 0 8.650021 0.931939 -1.678263 10 6 0 -1.553848 -0.210252 -0.132827 11 6 0 -0.884772 -1.560384 0.270532 12 6 0 -1.434231 0.805581 1.026149 13 6 0 -3.028382 -0.455807 -0.474319 14 6 0 -0.803540 -2.516621 -0.920516 15 6 0 0.479439 -1.377554 0.878432 16 6 0 -3.962749 -0.895253 0.463924 17 6 0 -3.503702 -0.248840 -1.770782 18 6 0 2.651486 -0.964028 1.059616 19 6 0 -5.297007 -1.120679 0.170224 20 6 0 -4.834231 -0.461643 -2.116839 21 6 0 -3.139282 2.643889 1.371232 22 6 0 2.404463 -1.292146 2.369637 23 6 0 -5.709776 -0.894497 -1.133907 24 6 0 3.946963 -0.566762 0.491184 25 6 0 -2.685921 3.741911 -0.347616 26 6 0 5.128694 -0.612489 1.245625 27 6 0 4.012005 -0.128991 -0.839452 28 6 0 6.338720 -0.227671 0.693865 29 6 0 5.217035 0.257434 -1.403091 30 6 0 6.389521 0.211158 -0.637119 31 6 0 7.635623 0.608412 -1.211219 32 1 0 -1.526530 -2.004250 1.037811 33 1 0 -0.377170 1.037128 1.180392 34 1 0 -1.852336 0.407622 1.950715 35 1 0 -0.149237 -2.106754 -1.691363 36 1 0 -1.794915 -2.681505 -1.350220 37 1 0 -0.403083 -3.481454 -0.598866 38 1 0 -1.062496 1.236508 -1.315416 39 1 0 -2.796099 0.081727 -2.522727 40 1 0 -5.985584 -1.460404 0.934605 41 1 0 -5.190681 -0.297933 -3.127507 42 1 0 -3.554136 2.266351 2.295560 43 1 0 3.087507 -1.318231 3.206786 44 1 0 -2.705161 4.503166 -1.115544 45 1 0 5.110235 -0.958782 2.273616 46 1 0 3.099352 -0.095279 -1.423704 47 1 0 7.246840 -0.267924 1.285723 48 1 0 5.256527 0.596461 -2.432840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437026 0.000000 3 F 8.748358 4.675469 0.000000 4 O 4.596491 4.267117 6.292207 0.000000 5 N 5.061708 3.612122 6.180901 2.931799 0.000000 6 N 2.560093 5.333352 8.709751 3.118995 4.812952 7 N 5.916592 4.733262 6.522620 2.772892 1.349564 8 N 7.142708 4.961544 6.345262 4.779826 2.187858 9 N 9.344587 12.850163 15.779479 9.543221 11.103697 10 C 3.851659 2.893485 5.668587 1.404543 2.473871 11 C 2.830729 3.087646 6.363129 2.390282 3.834894 12 C 3.659327 2.960399 6.378170 2.405422 1.448200 13 C 5.011393 2.369452 4.135321 2.417490 2.906570 14 C 3.916598 4.078968 6.372499 2.819663 5.020801 15 C 1.747020 4.144298 7.832267 3.014920 4.302684 16 C 5.226950 1.350278 3.589176 3.734516 3.465219 17 C 6.251155 3.613282 3.610245 2.744866 3.650043 18 C 2.535060 6.257262 9.967686 4.385752 5.658719 19 C 6.534968 2.332579 2.343265 4.864520 4.503221 20 C 7.398361 4.108208 2.353456 4.133621 4.647759 21 C 5.944969 3.806556 6.070514 4.199707 1.340769 22 C 1.710581 6.007750 10.145938 5.124070 5.864333 23 C 7.493555 3.587887 1.339374 4.990577 4.982774 24 C 3.975313 7.636593 11.125433 5.184445 6.619219 25 C 7.059003 5.363039 6.577916 4.013518 2.088038 26 C 4.698104 8.724519 12.428837 6.551123 7.748650 27 C 4.971277 8.065799 11.067380 4.908183 6.701597 28 C 6.072353 10.000500 13.533127 7.475717 8.770423 29 C 6.288202 9.429290 12.288540 6.080509 7.856966 30 C 6.760035 10.321767 13.473921 7.277323 8.822719 31 C 8.184322 11.712193 14.733121 8.503460 10.061602 32 H 2.768185 2.330406 6.072772 3.303342 4.098519 33 H 3.261542 3.891228 7.435064 2.591233 2.072468 34 H 3.399744 2.307384 6.345482 3.353748 2.058822 35 H 4.382162 4.939125 6.923743 2.532263 5.190640 36 H 4.785296 3.885281 5.435227 3.109581 5.165207 37 H 3.826538 4.585950 7.058561 3.847930 5.932763 38 H 5.194033 4.597507 6.379817 0.976574 2.438839 39 H 6.458800 4.491119 4.495430 2.323931 3.847181 40 H 6.938937 2.569905 2.608355 5.837127 5.206467 41 H 8.353499 5.192094 2.596961 4.754030 5.442959 42 H 5.851845 3.433424 6.098674 4.874550 2.130456 43 H 2.446274 6.818381 11.106042 6.166831 6.684901 44 H 7.992834 6.363994 7.068854 4.607276 3.129293 45 H 4.428173 8.695672 12.664665 7.044582 7.991119 46 H 4.902634 7.448043 10.145419 3.982642 6.045554 47 H 6.771278 10.856968 14.525852 8.513722 9.676397 48 H 7.112234 9.908579 12.409256 6.239043 8.164769 6 7 8 9 10 6 N 0.000000 7 N 5.091331 0.000000 8 N 6.964100 2.252607 0.000000 9 N 7.608397 10.711154 12.710494 0.000000 10 C 3.229318 2.969089 4.487893 10.383251 0.000000 11 C 2.494124 4.447193 5.929651 10.045982 1.559877 12 C 3.587212 2.425715 3.605306 10.441358 1.545784 13 C 4.667672 3.409462 4.386167 11.822031 1.533351 14 C 3.018859 5.376903 7.009569 10.091410 2.550050 15 C 1.298482 4.883831 6.489053 8.867292 2.553330 16 C 5.519036 4.296242 4.660202 12.923217 2.574518 17 C 5.492282 3.689335 4.700761 12.211297 2.546826 18 C 1.376429 5.988494 7.758756 6.860983 4.435643 19 C 6.848185 5.215616 5.203486 14.217937 3.864189 20 C 6.827098 4.714571 5.237444 13.563165 3.841929 21 C 6.059095 2.196937 1.323669 12.297066 3.594707 22 C 2.314217 6.462118 7.937512 7.767821 4.806354 23 C 7.389122 5.364862 5.451280 14.485715 4.329214 24 C 2.452841 6.711490 8.614597 5.391786 5.547558 25 C 6.400978 1.322737 1.352602 11.754580 4.116712 26 C 3.740648 7.892784 9.687781 4.830541 6.835077 27 C 2.830818 6.521177 8.602197 4.831187 5.611118 28 C 4.875438 8.756168 10.618787 3.509103 7.935764 29 C 4.215188 7.537658 9.634618 3.509426 6.904864 30 C 5.069595 8.601237 10.598350 2.591016 7.970508 31 C 6.464007 9.735671 11.739013 1.162670 9.288677 32 H 3.327922 4.958779 6.082182 10.934370 2.142327 33 H 2.973767 2.730924 4.162136 9.469590 2.159877 34 H 4.069240 3.300925 3.916789 11.124023 2.193629 35 H 2.789442 5.287414 7.160848 9.309176 2.828195 36 H 4.057337 5.500829 6.959289 11.057182 2.765366 37 H 3.250341 6.381207 7.969098 10.129255 3.498888 38 H 3.785534 1.920708 4.050295 9.724063 1.932112 39 H 5.264694 3.538482 4.939733 11.508677 2.709255 40 H 7.580767 6.052122 5.758675 15.058264 4.726794 41 H 7.568033 5.290382 5.823589 13.970609 4.711937 42 H 6.411215 3.226026 2.152760 12.904006 4.003970 43 H 3.358152 7.317226 8.676097 7.737476 5.824329 44 H 7.103059 2.102412 2.149585 11.916814 4.950512 45 H 4.102438 8.300462 9.939684 5.632252 7.124693 46 H 2.451966 5.776728 7.937486 5.650655 4.830305 47 H 5.841385 9.705882 11.494005 3.491963 8.914466 48 H 4.845314 7.678281 9.834239 3.492525 7.233398 11 12 13 14 15 11 C 0.000000 12 C 2.543747 0.000000 13 C 2.523877 2.526622 0.000000 14 C 1.529570 3.901833 3.065284 0.000000 15 C 1.504673 2.906894 3.870964 2.485905 0.000000 16 C 3.154955 3.098763 1.395154 3.811313 4.487478 17 C 3.570141 3.635565 1.396274 3.627211 4.915053 18 C 3.671977 4.452609 5.905265 4.274187 2.218473 19 C 4.435225 4.400468 2.450337 4.830074 5.825364 20 C 4.743943 4.800440 2.441105 4.679806 6.168114 21 C 4.895943 2.530940 3.609220 6.110537 5.432311 22 C 3.911171 4.576133 6.188971 4.755600 2.436535 23 C 5.069173 5.082951 2.795958 5.171844 6.526043 24 C 4.937776 5.579136 7.042723 5.325610 3.582048 25 C 5.633877 3.475053 4.213569 6.560548 6.142607 26 C 6.165313 6.717967 8.337904 6.596157 4.726069 27 C 5.221052 5.832271 7.057421 5.375577 4.121779 28 C 7.357593 7.848363 9.442421 7.671858 5.973899 29 C 6.583124 7.102184 8.328159 6.646472 5.506664 30 C 7.541720 8.020655 9.442894 7.698131 6.304758 31 C 8.916075 9.343819 10.742281 9.003878 7.715029 32 H 1.094343 2.811370 2.634345 2.149485 2.107619 33 H 2.798673 1.093062 3.463503 4.150270 2.579855 34 H 2.762651 1.089956 2.830086 4.230264 3.126311 35 H 2.165309 4.185424 3.535010 1.091013 2.744233 36 H 2.170739 4.235208 2.691166 1.093003 3.440910 37 H 2.162959 4.699213 4.007774 1.093036 2.718023 38 H 3.220158 2.409733 2.726917 3.782721 3.744844 39 H 3.761913 3.869517 2.130463 3.645378 4.942321 40 H 5.144830 5.085064 3.426270 5.604521 6.465798 41 H 5.628614 5.708021 3.426349 5.388913 7.025908 42 H 5.086270 2.870410 3.919029 6.386372 5.617475 43 H 4.945627 5.450860 7.190161 5.797501 3.496680 44 H 6.480868 4.458054 5.010694 7.275411 6.978573 45 H 6.349360 6.891965 8.604720 6.899425 4.854501 46 H 4.570581 5.231319 6.211315 4.620461 3.715912 47 H 8.296034 8.751045 10.426564 8.644811 6.869853 48 H 7.048103 7.534891 8.578041 6.978741 6.138553 16 17 18 19 20 16 C 0.000000 17 C 2.371178 0.000000 18 C 6.641362 6.812415 0.000000 19 C 1.384674 2.782724 7.999631 0.000000 20 C 2.758231 1.391167 8.147283 2.424696 0.000000 21 C 3.745242 4.286366 6.829873 4.502241 4.968282 22 C 6.658127 7.289580 1.372893 8.011209 8.556687 23 C 2.367524 2.385214 8.644483 1.386469 1.385676 24 C 7.916577 7.792944 1.469420 9.266111 9.160906 25 C 4.877722 4.315120 7.253557 5.543528 5.041354 26 C 9.129367 9.151459 2.508931 10.493330 10.516120 27 C 8.116813 7.574140 2.480878 9.415976 8.944175 28 C 10.325638 10.146340 3.777789 11.681687 11.523439 29 C 9.438372 8.743155 3.760177 10.720056 10.102200 30 C 10.469285 9.968583 4.269997 11.789849 11.340848 31 C 11.814793 11.186267 5.698323 13.120635 12.548403 32 H 2.737587 3.857314 4.305619 3.968615 4.824141 33 H 4.135674 4.487577 3.632075 5.466385 5.743121 34 H 2.891691 4.124014 4.791648 4.167927 5.117843 35 H 4.544872 3.835438 4.088735 5.562139 4.983632 36 H 3.343847 3.002447 5.341116 4.124630 3.840955 37 H 4.526498 4.630013 4.291665 5.487737 5.573022 38 H 4.015211 2.893631 4.927149 5.068978 4.213309 39 H 3.351961 1.084157 6.603254 3.866821 2.148017 40 H 2.152394 3.866102 8.652225 1.083434 3.410931 41 H 3.842263 2.165412 8.914890 3.400477 1.084116 42 H 3.676629 4.781618 7.104411 4.361952 5.343207 43 H 7.576828 8.328495 2.219440 8.919631 9.582727 44 H 5.763608 4.862979 7.957085 6.324437 5.494075 45 H 9.251921 9.542593 2.742128 10.618905 10.881895 46 H 7.353663 6.613952 2.668742 8.607606 7.972226 47 H 11.257165 11.176616 4.653274 12.622188 12.552578 48 H 9.778113 8.825784 4.628025 11.004617 10.151001 21 22 23 24 25 21 C 0.000000 22 C 6.871848 0.000000 23 C 5.040173 8.847250 0.000000 24 C 7.829280 2.536547 9.798007 0.000000 25 C 2.089408 7.657493 5.590906 7.953829 0.000000 26 C 8.887024 3.024362 11.100186 1.402769 9.086662 27 C 7.982286 3.772979 9.756318 1.402307 7.751645 28 C 9.926591 4.406778 12.204576 2.424163 9.913951 29 C 9.122503 4.954314 10.990660 2.425007 8.701283 30 C 10.037417 5.213558 12.159863 2.800771 9.742365 31 C 11.265469 6.618133 13.429981 4.229116 10.821225 32 H 4.931261 4.211123 4.842258 5.685446 6.023451 33 H 3.201150 3.818023 6.125671 4.663217 3.870529 34 H 2.644413 4.602721 5.107862 6.059003 4.134570 35 H 6.394409 4.865870 5.718384 4.890188 6.515159 36 H 6.129718 5.779483 4.308866 6.389997 6.561964 37 H 6.991988 4.635450 5.927867 5.348507 7.579675 38 H 3.675845 5.656281 5.115793 5.622301 3.138342 39 H 4.673902 7.271079 3.372143 7.414383 4.259130 40 H 5.013711 8.513550 2.162189 9.982520 6.292531 41 H 5.753365 9.428322 2.144712 9.831771 5.506537 42 H 1.081213 6.940699 5.137995 8.218807 3.149199 43 H 7.605298 1.080763 9.819031 2.945822 8.459982 44 H 3.135191 8.475870 6.177606 8.516836 1.081477 45 H 9.046992 2.727920 11.344072 2.164242 9.473511 46 H 7.364459 4.037919 8.850054 2.146517 7.025053 47 H 10.786913 5.066805 13.195495 3.407314 10.835419 48 H 9.442062 5.896176 11.143159 3.408513 8.793435 26 27 28 29 30 26 C 0.000000 27 C 2.414189 0.000000 28 C 1.384445 2.788261 0.000000 29 C 2.789313 1.385319 2.427083 0.000000 30 C 2.410976 2.410233 1.402381 1.401277 0.000000 31 C 3.716366 3.716528 2.451599 2.451443 1.428346 32 H 6.802366 6.141342 8.070730 7.519899 8.389117 33 H 5.748045 4.970358 6.851248 6.211074 7.055046 34 H 7.090314 6.516401 8.311237 7.826019 8.640815 35 H 6.222160 4.685428 7.163369 5.871061 7.017087 36 H 7.678254 6.363689 8.738169 7.603131 8.709822 37 H 6.498743 5.548864 7.596720 6.797925 7.731514 38 H 6.950435 5.276523 7.807627 6.356004 7.552747 39 H 8.802542 7.016274 9.689537 8.092884 9.378053 40 H 11.150913 10.240690 12.388142 11.572142 12.586011 41 H 11.212168 9.484364 12.146395 10.564212 11.855896 42 H 9.207693 8.533022 10.327351 9.728783 10.568857 43 H 2.917305 4.317526 4.251409 5.316820 5.293197 44 H 9.649576 8.164155 10.365644 8.992781 10.067942 45 H 1.084908 3.403799 2.130566 3.874114 3.387877 46 H 3.392794 1.084170 3.872355 2.146955 3.396739 47 H 2.146364 3.872961 1.084711 3.409667 2.159129 48 H 3.874146 2.148023 3.409783 1.084842 2.157950 31 32 33 34 35 31 C 0.000000 32 H 9.789238 0.000000 33 H 8.373079 3.254433 0.000000 34 H 10.002975 2.599359 1.779266 0.000000 35 H 8.258736 3.058731 4.264144 4.742084 0.000000 36 H 9.988890 2.496677 4.716167 4.521302 1.776224 37 H 9.040065 2.474465 4.856338 4.870894 1.774200 38 H 8.721390 4.031813 2.595859 3.460998 3.486083 39 H 10.527026 4.317469 4.525163 4.583511 3.533623 40 H 13.943524 4.493283 6.144297 4.648198 6.432451 41 H 13.000296 5.804084 6.596231 6.118063 5.545313 42 H 11.843014 4.891948 3.584369 2.543603 6.827367 43 H 6.626921 5.144357 4.653813 5.381295 5.923694 44 H 11.050343 6.955039 4.764901 5.186784 7.110229 45 H 4.580148 6.831314 5.940572 7.102725 6.685876 46 H 4.595443 5.576917 4.488860 6.013220 3.830274 47 H 2.674666 8.946972 7.735617 9.148419 8.182071 48 H 2.674435 8.051023 6.707322 8.353870 6.089289 36 37 38 39 40 36 H 0.000000 37 H 1.772469 0.000000 38 H 3.986034 4.817409 0.000000 39 H 3.164268 4.703618 2.407591 0.000000 40 H 4.926786 6.131925 6.047538 4.950164 0.000000 41 H 4.513468 6.280917 4.762362 2.498784 4.299298 42 H 6.392797 7.165480 4.506440 5.344445 4.653261 43 H 6.816367 5.598816 6.648273 8.330908 9.354358 44 H 7.245904 8.325904 3.661878 4.640858 7.108337 45 H 7.986304 6.709075 7.470144 9.305787 11.187572 46 H 5.536046 4.941010 4.371082 5.999627 9.484790 47 H 9.722495 8.508805 8.835967 10.746496 13.290686 48 H 7.851112 7.212769 6.448903 8.069561 11.914506 41 42 43 44 45 41 H 0.000000 42 H 6.217997 0.000000 43 H 10.473427 7.602039 0.000000 44 H 5.768566 4.166501 9.280420 0.000000 45 H 11.649794 9.245176 2.256421 10.119273 0.000000 46 H 8.465734 7.979920 4.789279 7.411681 4.296447 47 H 13.197326 11.140171 4.700391 11.294764 2.453222 48 H 10.508409 10.137756 6.338460 8.965829 4.958922 46 47 48 46 H 0.000000 47 H 4.957062 0.000000 48 H 2.479973 4.305371 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758059 0.0624524 0.0596192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7290148216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000439 0.005365 -0.001276 Rot= 0.999994 0.003376 0.000329 -0.000501 Ang= 0.39 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2311 2048. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3536 233. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75126804 A.U. after 12 cycles NFock= 12 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 -0.000021447 -0.000005062 -0.000013367 2 9 -0.000005952 -0.000004475 -0.000001247 3 9 0.000017673 0.000003204 0.000008866 4 8 0.000024477 -0.000004186 -0.000001558 5 7 0.000012435 -0.000027063 -0.000003971 6 7 0.000017466 0.000011726 -0.000001448 7 7 0.000030844 -0.000001247 -0.000007462 8 7 -0.000005442 -0.000011344 0.000003183 9 7 0.000008702 0.000009832 -0.000012644 10 6 -0.000000422 0.000013159 0.000005198 11 6 -0.000006691 -0.000017269 0.000007277 12 6 -0.000002381 0.000014979 0.000013322 13 6 -0.000013059 0.000003827 -0.000028943 14 6 0.000004014 -0.000022485 -0.000022619 15 6 -0.000002005 -0.000005533 0.000029720 16 6 -0.000036213 -0.000011738 0.000017003 17 6 -0.000008505 0.000001243 -0.000005831 18 6 -0.000040107 -0.000011333 -0.000017614 19 6 0.000043173 0.000001153 0.000036740 20 6 -0.000005149 0.000001328 0.000009739 21 6 -0.000006514 0.000018997 0.000015952 22 6 0.000029331 -0.000012184 0.000016968 23 6 -0.000023359 0.000008433 -0.000039566 24 6 0.000016493 0.000001854 0.000000053 25 6 -0.000023444 0.000003177 0.000029863 26 6 0.000036662 0.000003577 0.000015950 27 6 0.000003402 0.000012336 -0.000054313 28 6 -0.000002757 -0.000016945 0.000035489 29 6 -0.000015823 -0.000000441 0.000002101 30 6 0.000002542 0.000013196 -0.000030431 31 6 -0.000025695 -0.000016821 0.000022144 32 1 0.000007825 0.000010744 -0.000006861 33 1 -0.000001141 -0.000002030 -0.000000198 34 1 0.000004877 0.000002158 -0.000005903 35 1 0.000001925 0.000004771 -0.000003929 36 1 0.000007624 0.000006543 0.000003507 37 1 -0.000006614 0.000007355 -0.000002756 38 1 -0.000016170 0.000003009 0.000004941 39 1 0.000004560 0.000004437 0.000006536 40 1 -0.000007432 -0.000003376 0.000000123 41 1 -0.000005725 0.000003860 -0.000004019 42 1 0.000002920 0.000003577 0.000002107 43 1 -0.000017741 -0.000021239 -0.000013103 44 1 0.000004069 -0.000003606 0.000004829 45 1 0.000010885 0.000025143 -0.000008598 46 1 0.000012495 0.000004160 0.000000680 47 1 0.000001206 -0.000001097 0.000001856 48 1 -0.000005810 0.000001697 -0.000007768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054313 RMS 0.000015349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051001 RMS 0.000010623 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 23 24 25 DE= -7.20D-06 DEPred=-3.44D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 8.9191D-02 1.0964D+00 Trust test= 2.09D+00 RLast= 3.65D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00005 0.00028 0.00078 0.00341 0.00404 Eigenvalues --- 0.00743 0.00913 0.00993 0.01223 0.01467 Eigenvalues --- 0.01504 0.01676 0.01775 0.01948 0.02039 Eigenvalues --- 0.02055 0.02067 0.02088 0.02131 0.02139 Eigenvalues --- 0.02176 0.02181 0.02192 0.02209 0.02214 Eigenvalues --- 0.02218 0.02240 0.02246 0.02273 0.02278 Eigenvalues --- 0.02293 0.02353 0.02487 0.02527 0.02726 Eigenvalues --- 0.03765 0.04126 0.04952 0.04994 0.05465 Eigenvalues --- 0.05661 0.05718 0.05871 0.05998 0.06785 Eigenvalues --- 0.06852 0.06917 0.08028 0.08920 0.09852 Eigenvalues --- 0.12504 0.15100 0.15640 0.15993 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16031 Eigenvalues --- 0.16065 0.16088 0.16331 0.16849 0.17097 Eigenvalues --- 0.17703 0.18215 0.20810 0.21110 0.21837 Eigenvalues --- 0.22422 0.23147 0.23191 0.23471 0.23903 Eigenvalues --- 0.24421 0.24494 0.24648 0.24942 0.25008 Eigenvalues --- 0.25039 0.25572 0.25724 0.26219 0.26879 Eigenvalues --- 0.27377 0.28502 0.28716 0.29597 0.30796 Eigenvalues --- 0.31842 0.32487 0.33894 0.34432 0.34482 Eigenvalues --- 0.34533 0.34738 0.34769 0.34936 0.35077 Eigenvalues --- 0.35406 0.35419 0.35474 0.35482 0.35525 Eigenvalues --- 0.35585 0.35619 0.35856 0.36001 0.36056 Eigenvalues --- 0.38605 0.41093 0.41601 0.42058 0.42711 Eigenvalues --- 0.42929 0.43250 0.44307 0.45301 0.46424 Eigenvalues --- 0.46680 0.47290 0.47457 0.47632 0.47758 Eigenvalues --- 0.48524 0.48732 0.49287 0.51528 0.52888 Eigenvalues --- 0.54012 0.56878 0.57268 0.60529 0.63346 Eigenvalues --- 0.64476 1.02593 1.29896 Eigenvalue 1 is 5.39D-05 Eigenvector: D92 D91 D90 D89 D14 1 0.35324 0.34648 0.30700 0.30023 -0.27001 D15 D13 D16 D9 D19 1 -0.26257 -0.24013 -0.19656 0.19598 0.15938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.36570228D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.11125 0.11813 -2.00000 2.77062 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01068804 RMS(Int)= 0.00005140 Iteration 2 RMS(Cart)= 0.00008636 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30139 -0.00002 0.00010 -0.00039 -0.00029 3.30110 R2 3.23253 0.00002 0.00013 -0.00055 -0.00042 3.23211 R3 2.55166 -0.00000 0.00002 -0.00039 -0.00037 2.55129 R4 2.53105 -0.00002 -0.00017 0.00057 0.00039 2.53144 R5 2.65420 0.00000 -0.00001 0.00035 0.00034 2.65454 R6 1.84546 0.00000 -0.00004 0.00003 -0.00001 1.84544 R7 2.55031 0.00000 -0.00004 -0.00008 -0.00013 2.55018 R8 2.73670 -0.00002 -0.00016 0.00048 0.00033 2.73703 R9 2.53369 0.00002 0.00013 -0.00035 -0.00022 2.53347 R10 2.45378 0.00002 0.00007 0.00034 0.00042 2.45419 R11 2.60107 -0.00001 -0.00009 0.00011 0.00002 2.60110 R12 2.49961 0.00001 0.00005 -0.00008 -0.00004 2.49957 R13 2.50137 -0.00001 -0.00006 0.00048 0.00042 2.50179 R14 2.55605 -0.00001 0.00002 0.00014 0.00016 2.55621 R15 2.19713 0.00001 0.00003 0.00009 0.00012 2.19725 R16 2.94774 0.00002 0.00016 -0.00063 -0.00047 2.94727 R17 2.92111 0.00001 0.00011 -0.00018 -0.00007 2.92104 R18 2.89761 0.00004 -0.00003 -0.00040 -0.00043 2.89719 R19 2.89047 0.00002 -0.00001 -0.00023 -0.00024 2.89022 R20 2.84342 0.00001 0.00003 -0.00001 0.00002 2.84344 R21 2.06801 -0.00001 -0.00002 -0.00002 -0.00004 2.06797 R22 2.06559 -0.00000 -0.00002 -0.00001 -0.00003 2.06556 R23 2.05972 -0.00001 -0.00006 0.00005 -0.00000 2.05971 R24 2.63646 0.00003 0.00003 -0.00004 -0.00002 2.63644 R25 2.63858 0.00001 0.00004 -0.00003 0.00000 2.63858 R26 2.06172 0.00000 0.00001 0.00004 0.00005 2.06176 R27 2.06548 -0.00001 -0.00005 0.00006 0.00001 2.06548 R28 2.06554 -0.00001 -0.00003 0.00005 0.00003 2.06556 R29 2.61665 -0.00003 -0.00012 0.00023 0.00011 2.61677 R30 2.62893 0.00000 -0.00001 0.00007 0.00006 2.62898 R31 2.04876 0.00000 0.00000 -0.00003 -0.00002 2.04874 R32 2.59439 0.00002 -0.00005 0.00015 0.00011 2.59450 R33 2.77680 0.00005 -0.00001 -0.00010 -0.00012 2.77669 R34 2.62005 0.00003 0.00014 -0.00026 -0.00013 2.61992 R35 2.04739 0.00001 0.00001 -0.00003 -0.00002 2.04737 R36 2.61855 -0.00001 0.00000 -0.00001 -0.00000 2.61855 R37 2.04868 0.00001 0.00002 -0.00007 -0.00004 2.04864 R38 2.04320 -0.00001 -0.00003 -0.00003 -0.00006 2.04314 R39 2.04235 -0.00002 0.00005 -0.00007 -0.00002 2.04233 R40 2.65085 0.00004 -0.00006 0.00023 0.00017 2.65102 R41 2.64998 0.00004 0.00004 -0.00025 -0.00021 2.64977 R42 2.04369 -0.00000 -0.00001 0.00001 -0.00000 2.04369 R43 2.61622 -0.00002 0.00003 0.00015 0.00018 2.61640 R44 2.05018 -0.00001 -0.00004 -0.00012 -0.00016 2.05002 R45 2.61787 -0.00002 -0.00004 0.00017 0.00013 2.61800 R46 2.04878 -0.00001 -0.00000 0.00007 0.00007 2.04885 R47 2.65012 0.00003 0.00006 -0.00015 -0.00009 2.65003 R48 2.04981 0.00000 0.00000 -0.00009 -0.00009 2.04972 R49 2.64803 0.00001 0.00007 -0.00001 0.00007 2.64810 R50 2.05005 0.00001 0.00001 -0.00012 -0.00011 2.04994 R51 2.69918 -0.00002 -0.00007 0.00000 -0.00006 2.69912 A1 1.56386 -0.00000 -0.00002 0.00011 0.00009 1.56395 A2 1.86924 -0.00002 -0.00022 -0.00021 -0.00043 1.86881 A3 2.09766 -0.00000 0.00012 0.00024 0.00036 2.09802 A4 1.91100 0.00000 0.00001 0.00000 0.00001 1.91101 A5 2.27382 0.00000 -0.00018 -0.00020 -0.00039 2.27343 A6 1.95536 0.00000 -0.00012 -0.00021 -0.00032 1.95504 A7 1.79361 -0.00002 -0.00008 0.00003 -0.00005 1.79356 A8 1.79153 -0.00000 -0.00009 -0.00039 -0.00048 1.79105 A9 1.87380 -0.00000 0.00001 -0.00035 -0.00033 1.87347 A10 1.90489 -0.00000 -0.00028 0.00019 -0.00010 1.90479 A11 1.93154 -0.00000 0.00010 0.00007 0.00017 1.93171 A12 1.91955 -0.00001 -0.00006 0.00007 0.00000 1.91956 A13 1.90864 0.00001 -0.00007 0.00034 0.00026 1.90890 A14 1.92478 0.00000 0.00030 -0.00031 -0.00002 1.92476 A15 1.94178 0.00001 0.00015 0.00015 0.00030 1.94208 A16 1.96946 -0.00001 -0.00022 0.00014 -0.00008 1.96938 A17 1.85545 -0.00000 -0.00023 0.00022 -0.00000 1.85545 A18 1.92027 0.00000 -0.00017 -0.00002 -0.00019 1.92008 A19 1.90026 0.00000 0.00024 -0.00058 -0.00034 1.89992 A20 1.87309 0.00000 0.00026 0.00006 0.00032 1.87341 A21 1.94422 0.00000 -0.00022 -0.00002 -0.00024 1.94398 A22 1.89318 -0.00000 0.00016 -0.00005 0.00011 1.89329 A23 1.87761 -0.00000 0.00002 -0.00013 -0.00012 1.87749 A24 1.89636 -0.00000 -0.00035 0.00050 0.00015 1.89651 A25 1.94590 0.00000 0.00032 -0.00001 0.00031 1.94622 A26 1.90563 0.00000 0.00008 -0.00030 -0.00022 1.90540 A27 2.14683 0.00000 0.00002 -0.00026 -0.00024 2.14660 A28 2.10646 0.00000 0.00000 0.00023 0.00023 2.10670 A29 2.02988 -0.00000 -0.00002 0.00002 -0.00000 2.02988 A30 1.92534 -0.00000 -0.00005 0.00073 0.00068 1.92602 A31 1.93079 -0.00001 0.00003 0.00002 0.00005 1.93085 A32 1.92000 -0.00000 -0.00011 -0.00015 -0.00026 1.91975 A33 1.89955 0.00000 0.00007 -0.00021 -0.00014 1.89941 A34 1.89632 0.00000 0.00004 -0.00027 -0.00023 1.89610 A35 1.89108 0.00000 0.00003 -0.00015 -0.00013 1.89095 A36 1.98259 0.00001 0.00004 0.00007 0.00011 1.98270 A37 2.10944 -0.00001 0.00038 -0.00033 0.00006 2.10950 A38 2.19083 0.00000 -0.00043 0.00026 -0.00017 2.19067 A39 2.08241 0.00001 -0.00006 -0.00009 -0.00015 2.08226 A40 2.04285 -0.00001 0.00004 0.00010 0.00014 2.04299 A41 2.15793 -0.00000 0.00002 -0.00001 0.00001 2.15794 A42 2.13398 0.00000 0.00002 0.00002 0.00003 2.13401 A43 2.05670 -0.00001 -0.00000 0.00074 0.00074 2.05743 A44 2.09248 0.00001 -0.00001 -0.00075 -0.00077 2.09171 A45 2.00100 -0.00001 0.00020 -0.00010 0.00010 2.00110 A46 2.07739 -0.00000 0.00016 -0.00024 -0.00008 2.07730 A47 2.20479 0.00001 -0.00036 0.00034 -0.00003 2.20477 A48 2.04859 0.00000 0.00004 -0.00013 -0.00010 2.04850 A49 2.11042 0.00000 0.00018 -0.00017 0.00001 2.11043 A50 2.12417 -0.00001 -0.00022 0.00031 0.00008 2.12425 A51 2.06649 -0.00000 0.00002 -0.00014 -0.00012 2.06637 A52 2.12147 0.00000 0.00003 -0.00024 -0.00021 2.12126 A53 2.09522 -0.00000 -0.00005 0.00038 0.00033 2.09555 A54 1.92676 0.00000 0.00004 0.00020 0.00024 1.92700 A55 2.14391 0.00000 -0.00009 -0.00017 -0.00026 2.14365 A56 2.21249 -0.00001 0.00005 -0.00003 0.00002 2.21250 A57 1.92194 0.00000 -0.00010 0.00012 0.00002 1.92196 A58 2.10737 -0.00001 0.00036 -0.00063 -0.00028 2.10709 A59 2.25386 0.00001 -0.00027 0.00051 0.00024 2.25410 A60 2.06898 -0.00001 -0.00001 -0.00004 -0.00006 2.06893 A61 2.08472 0.00000 0.00008 -0.00019 -0.00012 2.08460 A62 2.12949 0.00000 -0.00006 0.00024 0.00017 2.12966 A63 2.12450 0.00002 -0.00037 0.00054 0.00017 2.12467 A64 2.08560 -0.00001 0.00011 -0.00021 -0.00010 2.08549 A65 2.07309 -0.00000 0.00027 -0.00033 -0.00006 2.07303 A66 2.00184 0.00001 0.00012 0.00016 0.00028 2.00212 A67 2.12305 -0.00001 -0.00014 -0.00000 -0.00015 2.12290 A68 2.15829 0.00000 0.00003 -0.00015 -0.00013 2.15816 A69 2.10934 -0.00000 -0.00008 0.00011 0.00003 2.10938 A70 2.10096 0.00001 -0.00046 0.00047 0.00000 2.10097 A71 2.07285 -0.00001 0.00053 -0.00057 -0.00004 2.07280 A72 2.11005 -0.00000 -0.00018 0.00038 0.00020 2.11025 A73 2.07375 0.00001 0.00002 0.00018 0.00020 2.07395 A74 2.09938 -0.00001 0.00016 -0.00056 -0.00040 2.09899 A75 2.09081 -0.00001 -0.00016 -0.00000 -0.00017 2.09064 A76 2.09896 0.00000 0.00017 -0.00026 -0.00009 2.09888 A77 2.09341 0.00001 -0.00001 0.00026 0.00025 2.09366 A78 2.09003 -0.00000 -0.00006 -0.00020 -0.00026 2.08977 A79 2.10023 -0.00001 0.00010 -0.00004 0.00007 2.10029 A80 2.09292 0.00001 -0.00005 0.00024 0.00019 2.09312 A81 2.09303 0.00002 0.00021 0.00005 0.00026 2.09329 A82 2.09451 -0.00001 -0.00013 0.00005 -0.00008 2.09443 A83 2.09564 -0.00001 -0.00007 -0.00011 -0.00018 2.09546 A84 3.14139 0.00001 0.00025 0.00061 0.00086 3.14225 A85 3.14135 -0.00000 -0.00004 -0.00002 -0.00006 3.14129 D1 0.00659 0.00000 -0.00008 0.00002 -0.00007 0.00652 D2 3.12259 0.00001 -0.00040 0.00027 -0.00014 3.12246 D3 -0.00460 0.00000 -0.00030 0.00012 -0.00018 -0.00478 D4 3.13134 0.00000 -0.00250 0.00004 -0.00246 3.12887 D5 -2.81047 0.00000 -0.00211 -0.00045 -0.00256 -2.81303 D6 -0.73043 -0.00001 -0.00234 -0.00046 -0.00280 -0.73323 D7 1.39086 -0.00001 -0.00209 -0.00068 -0.00277 1.38809 D8 3.10531 -0.00001 -0.00125 0.00103 -0.00022 3.10509 D9 0.00017 -0.00001 0.00010 0.00008 0.00018 0.00035 D10 -0.98492 0.00000 0.00025 0.00183 0.00208 -0.98284 D11 1.10147 -0.00000 -0.00021 0.00240 0.00219 1.10367 D12 -3.12247 -0.00000 -0.00002 0.00194 0.00192 -3.12055 D13 2.11162 0.00000 -0.00141 0.00301 0.00161 2.11323 D14 -2.08517 0.00000 -0.00187 0.00358 0.00172 -2.08346 D15 -0.02593 0.00000 -0.00168 0.00313 0.00144 -0.02448 D16 -0.00537 0.00001 -0.00014 0.00002 -0.00012 -0.00549 D17 -3.13952 0.00000 0.00007 0.00001 0.00008 -3.13944 D18 -3.10565 0.00001 0.00138 -0.00107 0.00031 -3.10534 D19 0.04338 0.00000 0.00159 -0.00108 0.00051 0.04389 D20 -0.00657 -0.00001 0.00045 -0.00015 0.00030 -0.00627 D21 -3.12118 -0.00001 0.00077 -0.00040 0.00037 -3.12081 D22 0.00296 0.00001 -0.00070 0.00025 -0.00045 0.00250 D23 -3.13437 0.00001 0.00068 0.00013 0.00082 -3.13355 D24 0.00512 0.00000 -0.00003 -0.00015 -0.00018 0.00494 D25 -3.14128 0.00000 -0.00010 0.00004 -0.00006 -3.14134 D26 0.00788 -0.00001 0.00011 -0.00010 0.00001 0.00789 D27 -3.14152 -0.00000 -0.00011 -0.00010 -0.00021 3.14146 D28 -0.00823 0.00000 -0.00005 0.00016 0.00011 -0.00812 D29 3.13829 0.00000 0.00002 -0.00004 -0.00001 3.13828 D30 -0.92595 -0.00000 -0.00066 -0.00091 -0.00157 -0.92752 D31 1.24227 0.00000 -0.00094 -0.00072 -0.00166 1.24061 D32 -2.99231 -0.00001 -0.00089 -0.00043 -0.00132 -2.99363 D33 -2.99655 0.00001 -0.00029 -0.00096 -0.00126 -2.99781 D34 -0.82833 0.00001 -0.00057 -0.00077 -0.00135 -0.82968 D35 1.22028 0.00000 -0.00052 -0.00048 -0.00101 1.21927 D36 1.17053 0.00000 -0.00058 -0.00083 -0.00141 1.16912 D37 -2.94444 0.00001 -0.00086 -0.00064 -0.00150 -2.94593 D38 -0.89583 -0.00000 -0.00081 -0.00035 -0.00116 -0.89699 D39 1.16643 0.00000 0.00128 0.00011 0.00139 1.16782 D40 -0.91807 0.00000 0.00144 -0.00013 0.00131 -0.91677 D41 -3.01902 0.00000 0.00137 -0.00008 0.00129 -3.01773 D42 -3.06537 -0.00001 0.00109 -0.00016 0.00093 -3.06444 D43 1.13331 -0.00001 0.00125 -0.00040 0.00085 1.13416 D44 -0.96764 -0.00001 0.00119 -0.00035 0.00083 -0.96681 D45 -0.95895 0.00000 0.00115 0.00010 0.00125 -0.95770 D46 -3.04346 0.00000 0.00131 -0.00014 0.00117 -3.04229 D47 1.13878 0.00000 0.00125 -0.00010 0.00115 1.13993 D48 -3.09558 0.00000 0.00090 0.00080 0.00170 -3.09388 D49 0.05039 -0.00000 0.00133 0.00064 0.00198 0.05237 D50 1.12689 -0.00000 0.00087 0.00098 0.00184 1.12873 D51 -2.01033 -0.00000 0.00130 0.00082 0.00212 -2.00821 D52 -0.98605 0.00000 0.00080 0.00087 0.00168 -0.98437 D53 2.15991 -0.00000 0.00124 0.00072 0.00196 2.16187 D54 1.12547 -0.00000 0.00029 -0.00112 -0.00083 1.12464 D55 -0.97725 -0.00000 0.00022 -0.00135 -0.00113 -0.97837 D56 -3.06595 -0.00000 0.00024 -0.00108 -0.00084 -3.06679 D57 -1.07031 0.00000 0.00060 -0.00139 -0.00079 -1.07110 D58 3.11016 0.00000 0.00052 -0.00162 -0.00109 3.10907 D59 1.02145 0.00001 0.00054 -0.00135 -0.00081 1.02064 D60 -3.11852 0.00000 0.00024 -0.00111 -0.00087 -3.11938 D61 1.06195 0.00000 0.00017 -0.00134 -0.00117 1.06078 D62 -1.02676 0.00000 0.00019 -0.00107 -0.00088 -1.02764 D63 1.92154 -0.00001 -0.00158 -0.00066 -0.00224 1.91930 D64 -1.24886 -0.00000 -0.00194 -0.00038 -0.00232 -1.25118 D65 -2.18166 -0.00000 -0.00169 -0.00038 -0.00206 -2.18373 D66 0.93112 0.00001 -0.00204 -0.00010 -0.00214 0.92898 D67 -0.11664 0.00000 -0.00135 -0.00105 -0.00239 -0.11903 D68 2.99615 0.00001 -0.00170 -0.00077 -0.00247 2.99368 D69 -0.00132 -0.00000 0.00034 -0.00012 0.00022 -0.00109 D70 3.14116 -0.00000 0.00039 -0.00015 0.00024 3.14139 D71 3.13609 -0.00000 -0.00008 0.00003 -0.00005 3.13604 D72 -0.00463 -0.00000 -0.00003 -0.00000 -0.00003 -0.00466 D73 3.14129 0.00000 -0.00035 0.00027 -0.00008 3.14121 D74 0.00807 0.00000 -0.00034 0.00047 0.00013 0.00820 D75 0.00379 0.00000 0.00006 0.00012 0.00018 0.00397 D76 -3.12944 -0.00000 0.00007 0.00033 0.00040 -3.12904 D77 -3.13862 -0.00000 0.00006 -0.00011 -0.00005 -3.13868 D78 0.00298 -0.00000 0.00005 -0.00005 -0.00001 0.00298 D79 0.00211 -0.00000 0.00001 -0.00008 -0.00007 0.00204 D80 -3.13947 -0.00000 0.00000 -0.00002 -0.00002 -3.13949 D81 -0.00055 -0.00000 -0.00007 -0.00016 -0.00023 -0.00078 D82 -3.14080 -0.00000 0.00003 0.00006 0.00010 -3.14071 D83 3.13250 0.00000 -0.00008 -0.00036 -0.00044 3.13207 D84 -0.00775 0.00000 0.00002 -0.00014 -0.00012 -0.00786 D85 0.00204 -0.00001 0.00063 -0.00023 0.00039 0.00243 D86 -3.13329 -0.00001 0.00306 -0.00014 0.00292 -3.13036 D87 3.13900 -0.00001 -0.00088 -0.00011 -0.00098 3.13802 D88 0.00368 -0.00001 0.00156 -0.00001 0.00154 0.00522 D89 -3.03317 -0.00003 0.02356 -0.00432 0.01924 -3.01393 D90 0.10871 -0.00003 0.02336 -0.00427 0.01909 0.12780 D91 0.11324 -0.00003 0.02512 -0.00444 0.02067 0.13391 D92 -3.02807 -0.00003 0.02492 -0.00440 0.02052 -3.00755 D93 -3.14150 -0.00000 -0.00005 -0.00002 -0.00007 -3.14157 D94 0.00147 0.00000 -0.00001 0.00004 0.00003 0.00150 D95 0.00007 -0.00000 -0.00004 -0.00007 -0.00012 -0.00004 D96 -3.14014 0.00000 -0.00000 -0.00002 -0.00002 -3.14016 D97 3.14077 0.00000 0.00008 0.00013 0.00021 3.14099 D98 -0.00221 -0.00000 0.00004 0.00008 0.00011 -0.00210 D99 -0.00214 0.00000 -0.00002 -0.00009 -0.00010 -0.00225 D100 3.13806 -0.00000 -0.00006 -0.00014 -0.00020 3.13786 D101 -3.13599 -0.00000 0.00120 -0.00023 0.00097 -3.13502 D102 0.01372 -0.00001 0.00298 -0.00062 0.00236 0.01608 D103 0.00532 -0.00001 0.00140 -0.00028 0.00112 0.00644 D104 -3.12815 -0.00001 0.00318 -0.00067 0.00251 -3.12565 D105 3.13708 0.00001 -0.00096 0.00017 -0.00079 3.13629 D106 -0.00237 0.00000 -0.00068 0.00012 -0.00056 -0.00293 D107 -0.00423 0.00001 -0.00115 0.00022 -0.00094 -0.00517 D108 3.13950 0.00000 -0.00087 0.00017 -0.00070 3.13880 D109 -0.00278 0.00000 -0.00070 0.00015 -0.00055 -0.00334 D110 -3.14042 -0.00000 0.00019 -0.00003 0.00017 -3.14025 D111 3.13082 0.00001 -0.00245 0.00053 -0.00192 3.12890 D112 -0.00682 0.00001 -0.00156 0.00036 -0.00120 -0.00802 D113 0.00062 -0.00000 0.00021 -0.00002 0.00019 0.00081 D114 -3.13949 -0.00001 0.00047 -0.00006 0.00040 -3.13908 D115 3.14005 0.00000 -0.00008 0.00003 -0.00005 3.14000 D116 -0.00006 0.00000 0.00018 -0.00002 0.00016 0.00010 D117 -0.00092 0.00000 -0.00027 0.00006 -0.00021 -0.00113 D118 -3.14088 0.00000 0.00019 0.00001 0.00020 -3.14068 D119 3.13673 0.00001 -0.00116 0.00023 -0.00093 3.13580 D120 -0.00323 0.00000 -0.00070 0.00018 -0.00052 -0.00375 D121 0.00199 -0.00000 0.00051 -0.00012 0.00039 0.00239 D122 -3.14124 -0.00000 0.00005 -0.00007 -0.00002 -3.14125 D123 -3.14108 -0.00000 0.00025 -0.00007 0.00018 -3.14090 D124 -0.00112 0.00000 -0.00021 -0.00002 -0.00023 -0.00135 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.068937 0.000006 NO RMS Displacement 0.010691 0.000004 NO Predicted change in Energy=-3.335245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752868 -1.676348 2.580046 2 9 0 -3.568917 -1.114742 1.735808 3 9 0 -6.993352 -1.108577 -1.447555 4 8 0 -0.859684 0.282803 -1.249315 5 7 0 -2.137292 2.037536 0.722389 6 7 0 1.551129 -1.021248 0.237324 7 7 0 -1.834872 2.733697 -0.393428 8 7 0 -3.518114 3.734955 0.719931 9 7 0 8.650191 0.929382 -1.681356 10 6 0 -1.553520 -0.209589 -0.131552 11 6 0 -0.884219 -1.558719 0.273821 12 6 0 -1.435656 0.807484 1.026464 13 6 0 -3.027343 -0.455917 -0.474536 14 6 0 -0.802655 -2.517041 -0.915362 15 6 0 0.480040 -1.374509 0.881221 16 6 0 -3.962900 -0.892792 0.463709 17 6 0 -3.500943 -0.252796 -1.772237 18 6 0 2.652383 -0.962180 1.060938 19 6 0 -5.296791 -1.119273 0.168872 20 6 0 -4.831033 -0.466615 -2.119475 21 6 0 -3.142269 2.644448 1.369715 22 6 0 2.404846 -1.285055 2.372223 23 6 0 -5.707732 -0.896810 -1.136405 24 6 0 3.947993 -0.566989 0.491521 25 6 0 -2.692584 3.739760 -0.351630 26 6 0 5.133328 -0.632548 1.238979 27 6 0 4.009616 -0.111102 -0.833066 28 6 0 6.343353 -0.248211 0.686647 29 6 0 5.214498 0.274886 -1.397486 30 6 0 6.390367 0.209486 -0.638058 31 6 0 7.636313 0.606090 -1.212864 32 1 0 -1.525955 -2.001635 1.041637 33 1 0 -0.378998 1.040536 1.181097 34 1 0 -1.853656 0.410224 1.951375 35 1 0 -0.149205 -2.108599 -1.687725 36 1 0 -1.794097 -2.683941 -1.344138 37 1 0 -0.401099 -3.480800 -0.591822 38 1 0 -1.063104 1.235602 -1.316221 39 1 0 -2.792889 0.075342 -2.524803 40 1 0 -5.986334 -1.456910 0.933292 41 1 0 -5.185877 -0.305920 -3.131167 42 1 0 -3.555181 2.268008 2.295324 43 1 0 3.087064 -1.306455 3.210166 44 1 0 -2.713713 4.499452 -1.121052 45 1 0 5.117879 -0.995262 2.261253 46 1 0 3.094434 -0.062577 -1.412365 47 1 0 7.254127 -0.304069 1.273050 48 1 0 5.251152 0.628352 -2.422410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439141 0.000000 3 F 8.749164 4.675532 0.000000 4 O 4.593757 4.266619 6.292624 0.000000 5 N 5.059334 3.607413 6.179645 2.932403 0.000000 6 N 2.560219 5.335641 8.709455 3.118119 4.816212 7 N 5.914935 4.727689 6.517989 2.773160 1.349498 8 N 7.140275 4.955214 6.343112 4.781478 2.188129 9 N 9.344361 12.851539 15.777464 9.541616 11.107465 10 C 3.850139 2.892778 5.668494 1.404724 2.473778 11 C 2.830648 3.089033 6.362961 2.389926 3.834639 12 C 3.656868 2.957858 6.378091 2.405453 1.448372 13 C 5.010980 2.369172 4.135452 2.417588 2.905534 14 C 3.917179 4.080117 6.371164 2.820266 5.020723 15 C 1.746868 4.146306 7.832338 3.013425 4.303221 16 C 5.227937 1.350082 3.589308 3.734491 3.462164 17 C 6.250103 3.613026 3.610361 2.745279 3.650798 18 C 2.534932 6.259657 9.967657 4.384276 5.661617 19 C 6.536243 2.332565 2.343346 4.864667 4.500473 20 C 7.397899 4.108067 2.353554 4.134055 4.647925 21 C 5.941908 3.800994 6.070671 4.200818 1.340653 22 C 1.710360 6.009982 10.146329 5.121608 5.864519 23 C 7.493934 3.587706 1.339582 4.990771 4.981319 24 C 3.975102 7.638862 11.125033 5.183282 6.623257 25 C 7.056918 5.356449 6.572978 4.014463 2.087925 26 C 4.698554 8.729744 12.429821 6.553295 7.762611 27 C 4.970486 8.064773 11.065164 4.902908 6.694816 28 C 6.072730 10.005234 13.533763 7.477544 8.783351 29 C 6.287624 9.428520 12.286093 6.075994 7.851727 30 C 6.759730 10.323573 13.472807 7.276143 8.826865 31 C 8.183978 11.713800 14.731676 8.502224 10.065664 32 H 2.768672 2.332841 6.073390 3.303185 4.097628 33 H 3.258779 3.889539 7.434930 2.590777 2.072684 34 H 3.397496 2.305236 6.346335 3.353898 2.058883 35 H 4.383429 4.939915 6.920988 2.532940 5.191491 36 H 4.785551 3.885672 5.433666 3.111862 5.165332 37 H 3.827328 4.588156 7.058153 3.848026 5.932416 38 H 5.192119 4.595443 6.378109 0.976567 2.439858 39 H 6.457576 4.491250 4.495111 2.325336 3.850229 40 H 6.940951 2.570023 2.608420 5.837201 5.202957 41 H 8.352528 5.191936 2.597263 4.754357 5.443854 42 H 5.847932 3.428738 6.101761 4.875572 2.130176 43 H 2.445882 6.820012 11.106228 6.163565 6.683203 44 H 7.990984 6.357059 7.062005 4.608037 3.129148 45 H 4.429314 8.703493 12.666886 7.049028 8.012707 46 H 4.901687 7.444347 10.141933 3.972522 6.028152 47 H 6.771835 10.863223 14.527202 8.517081 9.694591 48 H 7.111313 9.905694 12.405448 6.232004 8.152586 6 7 8 9 10 6 N 0.000000 7 N 5.095338 0.000000 8 N 6.967898 2.252862 0.000000 9 N 7.608086 10.716849 12.716330 0.000000 10 C 3.230125 2.968277 4.488216 10.383393 0.000000 11 C 2.494219 4.446774 5.929536 10.045812 1.559629 12 C 3.589971 2.426059 3.605645 10.443728 1.545746 13 C 4.667842 3.406201 4.385318 11.821178 1.533124 14 C 3.017678 5.376629 7.009661 10.090632 2.549998 15 C 1.298702 4.884763 6.489829 8.867134 2.553060 16 C 5.520169 4.291225 4.656127 12.923300 2.574144 17 C 5.491110 3.687282 4.702483 12.208843 2.546796 18 C 1.376441 5.992508 7.762371 6.860895 4.435994 19 C 6.848964 5.210225 5.199123 14.217547 3.863918 20 C 6.825988 4.711498 5.238241 13.560389 3.841874 21 C 6.061981 2.196799 1.323890 12.300918 3.594920 22 C 2.314350 6.463312 7.938012 7.767854 4.805640 23 C 7.388753 5.360190 5.449188 14.483849 4.328912 24 C 2.452738 6.717082 8.619840 5.391770 5.548206 25 C 6.404933 1.322717 1.352688 11.761162 4.116219 26 C 3.739860 7.908993 9.705253 4.830766 6.838946 27 C 2.831653 6.514922 8.594805 4.830853 5.608056 28 C 4.874924 8.771642 10.635565 3.509368 7.939240 29 C 4.215785 7.533093 9.628813 3.508979 6.902417 30 C 5.069440 8.607325 10.604294 2.591047 7.971041 31 C 6.463802 9.741742 11.745073 1.162734 9.289111 32 H 3.328141 4.957642 6.081172 10.934326 2.142093 33 H 2.977760 2.732305 4.162525 9.472710 2.159945 34 H 4.071811 3.301057 3.916722 11.126412 2.193817 35 H 2.789137 5.288148 7.161946 9.309068 2.828430 36 H 4.056612 5.500574 6.959514 11.056806 2.765983 37 H 3.247780 6.380834 7.968915 10.127321 3.498678 38 H 3.786963 1.921318 4.052129 9.724977 1.931974 39 H 5.263302 3.539408 4.944392 11.505861 2.710142 40 H 7.582053 6.046157 5.752660 15.058507 4.726473 41 H 7.566088 5.288074 5.825895 13.966556 4.711793 42 H 6.413187 3.225789 2.152944 12.906471 4.004355 43 H 3.358307 7.316705 8.674414 7.737851 5.822818 44 H 7.107193 2.102305 2.149589 11.924666 4.949770 45 H 4.101056 8.324254 9.966494 5.632552 7.130943 46 H 2.454041 5.758076 7.917937 5.650023 4.823440 47 H 5.840484 9.727028 11.517849 3.492694 8.919443 48 H 4.846188 7.665571 9.819639 3.491883 7.228674 11 12 13 14 15 11 C 0.000000 12 C 2.543516 0.000000 13 C 2.523725 2.526390 0.000000 14 C 1.529441 3.901775 3.064604 0.000000 15 C 1.504683 2.907247 3.870869 2.485638 0.000000 16 C 3.155597 3.097514 1.395145 3.811453 4.488439 17 C 3.569178 3.636252 1.396275 3.625162 4.913991 18 C 3.671917 4.454769 5.905360 4.273248 2.218420 19 C 4.435642 4.399570 2.450390 4.829760 5.826180 20 C 4.743194 4.800921 2.441155 4.677816 6.167329 21 C 4.895547 2.530767 3.609256 6.110346 5.432473 22 C 3.911027 4.575942 6.188714 4.755425 2.436384 23 C 5.068839 5.082642 2.795879 5.170473 6.525912 24 C 4.937732 5.582026 7.042791 5.324535 3.581990 25 C 5.633405 3.475234 4.210805 6.560273 6.143388 26 C 6.164430 6.728329 8.340496 6.590022 4.725631 27 C 5.222108 5.826890 7.054518 5.380824 4.122242 28 C 7.357014 7.857668 9.444651 7.666775 5.973679 29 C 6.584051 7.098151 8.325494 6.650821 5.507096 30 C 7.541729 8.023395 9.442603 7.697428 6.304697 31 C 8.916059 9.346431 10.741813 9.003257 7.714934 32 H 1.094322 2.810611 2.634803 2.149105 2.107851 33 H 2.799023 1.093047 3.463268 4.151022 2.580759 34 H 2.762378 1.089954 2.830686 4.229854 3.126762 35 H 2.165705 4.186325 3.533675 1.091039 2.744872 36 H 2.170666 4.235361 2.690947 1.093006 3.440717 37 H 2.162670 4.698781 4.007597 1.093049 2.717117 38 H 3.220010 2.410446 2.725418 3.782968 3.744693 39 H 3.761046 3.871641 2.130915 3.643045 4.941167 40 H 5.145565 5.083781 3.426309 5.604635 6.467109 41 H 5.627407 5.708741 3.426290 5.386231 7.024512 42 H 5.085700 2.869759 3.920523 6.386047 5.616995 43 H 4.945387 5.449064 7.189326 5.797880 3.496454 44 H 6.480290 4.458237 5.007198 7.275000 6.979440 45 H 6.347641 6.908214 8.609301 6.889079 4.853644 46 H 4.572893 5.217913 6.205675 4.632355 3.717091 47 H 8.294895 8.764057 10.430040 8.637020 6.869325 48 H 7.049519 7.525970 8.573408 6.986649 6.139132 16 17 18 19 20 16 C 0.000000 17 C 2.371171 0.000000 18 C 6.642550 6.811280 0.000000 19 C 1.384734 2.782761 8.000615 0.000000 20 C 2.758282 1.391198 8.146296 2.424753 0.000000 21 C 3.742505 4.288884 6.832357 4.499953 4.970420 22 C 6.659166 7.288378 1.372949 8.012332 8.555883 23 C 2.367449 2.385153 8.644311 1.386402 1.385675 24 C 7.917648 7.791659 1.469359 9.266885 9.159621 25 C 4.872270 4.314171 7.257566 5.537420 5.039031 26 C 9.132915 9.152173 2.509072 10.496162 10.516427 27 C 8.115028 7.570377 2.480658 9.414324 8.940823 28 C 10.328797 10.146738 3.777976 11.684169 11.523407 29 C 9.436745 8.739439 3.760135 10.718412 10.098702 30 C 10.469911 9.966849 4.269884 11.790098 11.338938 31 C 11.815214 11.184321 5.698175 13.120642 12.546209 32 H 2.739021 3.857059 4.305734 3.969823 4.824154 33 H 4.134823 4.487920 3.635187 5.465717 5.743335 34 H 2.891351 4.125341 4.793825 4.167956 5.119125 35 H 4.544351 3.832139 4.088805 5.560878 4.980163 36 H 3.343686 3.001176 5.340415 4.123864 3.839357 37 H 4.527512 4.628436 4.289384 5.488467 5.571656 38 H 4.013356 2.892462 4.928080 5.067055 4.211894 39 H 3.352225 1.084145 6.601892 3.866848 2.147566 40 H 2.152446 3.866129 8.653814 1.083423 3.410981 41 H 3.842294 2.165298 8.913067 3.400603 1.084093 42 H 3.675827 4.785650 7.105750 4.362187 5.347561 43 H 7.577344 8.326846 2.219606 8.920400 9.581579 44 H 5.757450 4.860826 7.961501 6.317140 5.490147 45 H 9.257549 9.544861 2.742356 10.623501 10.883523 46 H 7.349482 6.607926 2.668694 8.604045 7.967200 47 H 11.261586 11.178011 4.653401 12.625740 12.553355 48 H 9.774575 8.820335 4.627862 11.001274 10.145993 21 22 23 24 25 21 C 0.000000 22 C 6.871426 0.000000 23 C 5.040113 8.847323 0.000000 24 C 7.833030 2.536525 9.797547 0.000000 25 C 2.089247 7.658455 5.586123 7.959664 0.000000 26 C 8.901758 3.025660 11.101390 1.402858 9.104505 27 C 7.974632 3.771912 9.753778 1.402198 7.744702 28 C 9.940376 4.407725 12.205443 2.424344 9.931268 29 C 9.116346 4.953611 10.987999 2.425106 8.696040 30 C 10.041480 5.213426 12.158792 2.800723 9.749096 31 C 11.269536 6.617969 13.428629 4.229036 10.828099 32 H 4.930130 4.211311 4.842702 5.685502 6.022112 33 H 3.200589 3.817976 6.125319 4.667173 3.871400 34 H 2.643975 4.602817 5.108486 6.061785 4.134421 35 H 6.395140 4.866681 5.715733 4.890062 6.515921 36 H 6.129787 5.779216 4.307381 6.389266 6.561729 37 H 6.991445 4.634673 5.927388 5.345889 7.579254 38 H 3.677230 5.655528 5.113911 5.623909 3.139498 39 H 4.678636 7.269662 3.371800 7.412845 4.261538 40 H 5.010021 8.515396 2.162170 9.983886 6.285316 41 H 5.756643 9.426828 2.144891 9.829527 5.505440 42 H 1.081182 6.939171 5.140653 8.221224 3.149046 43 H 7.602728 1.080753 9.818804 2.946021 8.459019 44 H 3.135063 8.477213 6.171225 8.523352 1.081475 45 H 9.070411 2.730721 11.346700 2.164255 9.500048 46 H 7.346048 4.036470 8.845916 2.146573 7.005177 47 H 10.806856 5.068139 13.197219 3.407409 10.859521 48 H 9.428381 5.895005 11.138988 3.408527 8.779062 26 27 28 29 30 26 C 0.000000 27 C 2.414126 0.000000 28 C 1.384538 2.788307 0.000000 29 C 2.789440 1.385387 2.427253 0.000000 30 C 2.410899 2.410141 1.402334 1.401313 0.000000 31 C 3.716273 3.716388 2.451473 2.451320 1.428313 32 H 6.801426 6.142570 8.070100 7.521008 8.389194 33 H 5.760929 4.964177 6.862605 6.206650 7.058631 34 H 7.100199 6.511747 8.320097 7.822530 8.643458 35 H 6.216871 4.692146 7.159050 5.876611 7.017216 36 H 7.672674 6.368969 8.733553 7.607752 8.709530 37 H 6.488009 5.555850 7.587605 6.803617 7.729447 38 H 6.958074 5.270629 7.814651 6.351209 7.554273 39 H 8.802958 7.012189 9.689634 8.088813 9.376032 40 H 11.154367 10.239640 12.391246 11.571097 12.586848 41 H 11.211194 9.480312 12.145048 10.559867 11.852876 42 H 9.220590 8.524854 10.339254 9.721967 10.571478 43 H 2.920090 4.315981 4.253404 5.315739 5.293270 44 H 9.668672 8.157408 10.384533 8.987764 10.075781 45 H 1.084825 3.403644 2.130553 3.874143 3.387720 46 H 3.392872 1.084205 3.872439 2.146805 3.396578 47 H 2.146356 3.872959 1.084665 3.409845 2.159202 48 H 3.874212 2.148074 3.409913 1.084781 2.158049 31 32 33 34 35 31 C 0.000000 32 H 9.789287 0.000000 33 H 8.376455 3.254191 0.000000 34 H 10.005512 2.598475 1.779111 0.000000 35 H 8.258894 3.058807 4.266146 4.742644 0.000000 36 H 9.988702 2.495870 4.717101 4.520819 1.776158 37 H 9.038161 2.474151 4.856564 4.870097 1.774088 38 H 8.722776 4.031554 2.596661 3.461705 3.486676 39 H 10.524786 4.317227 4.526827 4.585899 3.529781 40 H 13.944120 4.494825 6.143359 4.647764 6.431680 41 H 12.996931 5.803687 6.596564 6.119542 5.540870 42 H 11.845627 4.890740 3.582782 2.542607 6.827887 43 H 6.626967 5.144485 4.651782 5.379800 5.925049 44 H 11.058469 6.953569 4.766013 5.186645 7.110848 45 H 4.579992 6.829404 5.960442 7.118547 6.676535 46 H 4.595169 5.579433 4.472990 6.001823 3.844897 47 H 2.674738 8.945675 7.751194 9.160897 8.175075 48 H 2.674414 8.052678 6.697294 8.346009 6.098731 36 37 38 39 40 36 H 0.000000 37 H 1.772402 0.000000 38 H 3.987223 4.817411 0.000000 39 H 3.163099 4.701406 2.408118 0.000000 40 H 4.926170 6.133267 6.045505 4.950183 0.000000 41 H 4.511389 6.278713 4.761049 2.497886 4.299458 42 H 6.392879 7.164680 4.507722 5.349999 4.651951 43 H 6.816515 5.599122 6.646361 8.329050 9.355925 44 H 7.245453 8.325425 3.662693 4.642148 7.099903 45 H 7.976583 6.691565 7.481952 9.307672 11.192861 46 H 5.547426 4.957448 4.356562 5.993088 9.481911 47 H 9.715133 8.495401 8.845973 10.747565 13.294897 48 H 7.859356 7.223858 6.439117 8.063677 11.911765 41 42 43 44 45 41 H 0.000000 42 H 6.223430 0.000000 43 H 10.471634 7.598233 0.000000 44 H 5.765740 4.166417 9.279926 0.000000 45 H 11.649926 9.266718 2.263070 10.147202 0.000000 46 H 8.460323 7.962158 4.786970 7.391316 4.296475 47 H 13.196622 11.158036 4.703362 11.320926 2.453131 48 H 10.502703 10.124079 6.336614 8.950867 4.958889 46 47 48 46 H 0.000000 47 H 4.957097 0.000000 48 H 2.479718 4.305548 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759107 0.0624386 0.0596130 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8307907244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000098 0.000873 -0.000289 Rot= 1.000000 0.000389 0.000038 -0.000031 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2622 2215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 722. Error on total polarization charges = 0.01063 SCF Done: E(RPBE1PBE) = -1793.75126289 A.U. after 8 cycles NFock= 8 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 -0.000125981 -0.000039876 -0.000002975 2 9 0.000006380 -0.000057624 0.000132855 3 9 0.000159693 0.000030482 0.000051501 4 8 -0.000068690 0.000007155 0.000055976 5 7 0.000033939 -0.000124764 0.000037016 6 7 -0.000132635 -0.000047398 0.000163783 7 7 0.000068720 0.000020326 -0.000015850 8 7 0.000196923 -0.000258066 0.000018376 9 7 -0.000110555 -0.000041673 0.000078472 10 6 0.000126402 0.000105861 -0.000070563 11 6 0.000043994 -0.000074871 0.000013520 12 6 -0.000009892 0.000142736 -0.000015929 13 6 -0.000077383 -0.000023582 -0.000079422 14 6 -0.000012058 -0.000113657 -0.000101743 15 6 0.000096719 0.000061808 -0.000078906 16 6 -0.000104068 0.000001887 -0.000109534 17 6 -0.000073329 -0.000006485 -0.000073431 18 6 -0.000075371 -0.000018339 0.000024938 19 6 0.000112330 0.000017552 0.000070811 20 6 0.000046846 -0.000022913 0.000076028 21 6 -0.000134170 0.000175390 0.000041357 22 6 0.000154724 0.000030727 -0.000009751 23 6 -0.000218685 -0.000013852 -0.000143689 24 6 0.000148407 -0.000018141 0.000072848 25 6 -0.000087911 0.000085552 -0.000001867 26 6 0.000018180 0.000034196 -0.000054962 27 6 0.000010528 0.000069390 -0.000217188 28 6 -0.000156243 -0.000046688 0.000045088 29 6 -0.000048901 -0.000054473 0.000148839 30 6 0.000040559 0.000023789 -0.000053891 31 6 0.000119353 0.000056125 -0.000119816 32 1 0.000009727 0.000009035 0.000040620 33 1 0.000013619 0.000003786 -0.000027142 34 1 0.000000839 0.000004170 -0.000024505 35 1 -0.000001312 0.000040093 0.000041649 36 1 0.000006029 0.000009410 0.000005699 37 1 -0.000013759 0.000004860 -0.000011987 38 1 -0.000009362 0.000004511 -0.000005208 39 1 0.000067557 0.000026743 0.000062815 40 1 -0.000012795 -0.000005382 0.000001485 41 1 -0.000034050 0.000001394 -0.000003841 42 1 -0.000029106 0.000009057 0.000019904 43 1 0.000054675 -0.000035829 -0.000031402 44 1 0.000002170 0.000000887 0.000000678 45 1 -0.000048056 0.000015579 0.000060917 46 1 0.000007349 -0.000005720 0.000023834 47 1 0.000034826 0.000005056 0.000004529 48 1 0.000003824 0.000011777 -0.000039939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258066 RMS 0.000075708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190543 RMS 0.000044229 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 23 24 25 26 DE= 5.15D-06 DEPred=-3.34D-06 R=-1.54D+00 Trust test=-1.54D+00 RLast= 4.20D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00004 0.00030 0.00227 0.00267 0.00468 Eigenvalues --- 0.00768 0.00942 0.01173 0.01205 0.01472 Eigenvalues --- 0.01552 0.01679 0.01781 0.01983 0.02058 Eigenvalues --- 0.02073 0.02092 0.02130 0.02139 0.02173 Eigenvalues --- 0.02175 0.02180 0.02199 0.02207 0.02216 Eigenvalues --- 0.02228 0.02238 0.02244 0.02272 0.02277 Eigenvalues --- 0.02289 0.02359 0.02490 0.02519 0.02844 Eigenvalues --- 0.03838 0.04562 0.04860 0.05324 0.05432 Eigenvalues --- 0.05654 0.05702 0.05934 0.06051 0.06315 Eigenvalues --- 0.06850 0.07496 0.08096 0.09288 0.11926 Eigenvalues --- 0.12501 0.15114 0.15654 0.15950 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16009 Eigenvalues --- 0.16029 0.16063 0.16323 0.16798 0.17077 Eigenvalues --- 0.17628 0.18630 0.20606 0.21533 0.21910 Eigenvalues --- 0.22384 0.22925 0.23386 0.23563 0.23806 Eigenvalues --- 0.24025 0.24354 0.24730 0.24861 0.24992 Eigenvalues --- 0.25015 0.25462 0.25704 0.26125 0.26758 Eigenvalues --- 0.27267 0.27990 0.28615 0.29484 0.30788 Eigenvalues --- 0.32197 0.32343 0.33914 0.34422 0.34477 Eigenvalues --- 0.34522 0.34609 0.34739 0.34908 0.35064 Eigenvalues --- 0.35354 0.35407 0.35415 0.35472 0.35489 Eigenvalues --- 0.35530 0.35602 0.35842 0.35882 0.36026 Eigenvalues --- 0.38766 0.41223 0.41470 0.42074 0.42729 Eigenvalues --- 0.43040 0.43348 0.44012 0.45216 0.46413 Eigenvalues --- 0.46622 0.47286 0.47444 0.47627 0.47675 Eigenvalues --- 0.48373 0.48664 0.49138 0.51742 0.52948 Eigenvalues --- 0.54077 0.56854 0.57458 0.60030 0.62664 Eigenvalues --- 0.64280 0.87040 1.28415 Eigenvalue 1 is 4.22D-05 Eigenvector: D14 D15 D13 D19 D16 1 -0.44982 -0.43800 -0.41442 0.21772 -0.18177 D9 D11 D12 D7 D10 1 0.17835 -0.16100 -0.14918 0.13582 -0.12560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.03074360D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18578 -0.52475 0.01045 0.53959 0.78893 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04376165 RMS(Int)= 0.00091894 Iteration 2 RMS(Cart)= 0.00156807 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30110 0.00002 0.00000 0.00012 0.00012 3.30122 R2 3.23211 0.00014 0.00022 0.00006 0.00028 3.23239 R3 2.55129 0.00014 0.00030 0.00007 0.00037 2.55165 R4 2.53144 -0.00017 -0.00041 -0.00007 -0.00047 2.53097 R5 2.65454 -0.00007 -0.00033 -0.00006 -0.00040 2.65415 R6 1.84544 0.00001 0.00005 -0.00001 0.00005 1.84549 R7 2.55018 0.00007 0.00016 -0.00001 0.00015 2.55033 R8 2.73703 -0.00011 -0.00035 -0.00005 -0.00039 2.73663 R9 2.53347 0.00008 0.00023 0.00004 0.00027 2.53374 R10 2.45419 -0.00017 -0.00038 -0.00007 -0.00045 2.45374 R11 2.60110 -0.00003 0.00012 -0.00000 0.00011 2.60121 R12 2.49957 0.00001 0.00008 0.00000 0.00008 2.49965 R13 2.50179 -0.00019 -0.00040 -0.00007 -0.00047 2.50132 R14 2.55621 -0.00006 -0.00020 -0.00001 -0.00021 2.55600 R15 2.19725 -0.00014 -0.00008 -0.00002 -0.00010 2.19715 R16 2.94727 0.00013 0.00048 0.00007 0.00055 2.94783 R17 2.92104 0.00004 0.00012 -0.00000 0.00012 2.92116 R18 2.89719 0.00013 0.00062 0.00004 0.00065 2.89784 R19 2.89022 0.00008 0.00030 0.00002 0.00032 2.89055 R20 2.84344 0.00001 0.00004 -0.00001 0.00003 2.84347 R21 2.06797 0.00002 -0.00004 0.00002 -0.00002 2.06795 R22 2.06556 0.00001 0.00001 0.00001 0.00002 2.06558 R23 2.05971 -0.00002 -0.00003 -0.00000 -0.00004 2.05968 R24 2.63644 0.00007 0.00015 -0.00002 0.00014 2.63658 R25 2.63858 -0.00001 -0.00002 0.00000 -0.00002 2.63856 R26 2.06176 -0.00002 -0.00004 -0.00001 -0.00004 2.06172 R27 2.06548 -0.00001 -0.00003 -0.00000 -0.00004 2.06544 R28 2.06556 -0.00001 -0.00006 0.00000 -0.00006 2.06550 R29 2.61677 -0.00006 -0.00022 -0.00001 -0.00023 2.61654 R30 2.62898 -0.00000 -0.00001 -0.00002 -0.00003 2.62896 R31 2.04874 0.00001 0.00003 0.00001 0.00003 2.04877 R32 2.59450 -0.00006 0.00007 -0.00005 0.00002 2.59451 R33 2.77669 0.00004 0.00056 -0.00006 0.00050 2.77719 R34 2.61992 0.00006 0.00024 0.00001 0.00025 2.62017 R35 2.04737 0.00001 0.00005 -0.00000 0.00004 2.04742 R36 2.61855 -0.00002 -0.00005 0.00001 -0.00004 2.61850 R37 2.04864 0.00002 0.00007 0.00000 0.00007 2.04871 R38 2.04314 0.00002 0.00003 0.00001 0.00004 2.04318 R39 2.04233 0.00001 -0.00021 0.00004 -0.00017 2.04215 R40 2.65102 -0.00009 0.00022 -0.00008 0.00014 2.65116 R41 2.64977 0.00011 0.00040 0.00000 0.00040 2.65017 R42 2.04369 0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61640 -0.00008 -0.00032 0.00000 -0.00031 2.61608 R44 2.05002 0.00006 0.00007 0.00004 0.00011 2.05013 R45 2.61800 -0.00007 -0.00020 -0.00000 -0.00020 2.61780 R46 2.04885 -0.00002 -0.00021 0.00001 -0.00020 2.04865 R47 2.65003 0.00006 0.00020 -0.00000 0.00020 2.65023 R48 2.04972 0.00003 0.00007 0.00001 0.00008 2.04980 R49 2.64810 -0.00001 -0.00015 -0.00000 -0.00015 2.64794 R50 2.04994 0.00004 0.00013 0.00001 0.00014 2.05008 R51 2.69912 0.00003 -0.00010 0.00002 -0.00008 2.69904 A1 1.56395 -0.00001 -0.00013 -0.00002 -0.00014 1.56381 A2 1.86881 0.00000 0.00022 0.00008 0.00030 1.86911 A3 2.09802 -0.00006 -0.00027 -0.00002 -0.00029 2.09773 A4 1.91101 0.00001 -0.00002 0.00000 -0.00002 1.91100 A5 2.27343 0.00005 0.00032 0.00003 0.00035 2.27378 A6 1.95504 0.00008 0.00050 0.00002 0.00051 1.95555 A7 1.79356 -0.00003 0.00000 -0.00001 -0.00001 1.79355 A8 1.79105 0.00015 0.00043 0.00004 0.00047 1.79152 A9 1.87347 0.00005 0.00022 0.00004 0.00025 1.87372 A10 1.90479 -0.00004 0.00011 0.00002 0.00013 1.90492 A11 1.93171 -0.00003 -0.00009 -0.00004 -0.00013 1.93158 A12 1.91956 -0.00002 -0.00001 -0.00003 -0.00003 1.91952 A13 1.90890 -0.00003 -0.00017 -0.00004 -0.00021 1.90870 A14 1.92476 0.00007 -0.00005 0.00004 -0.00001 1.92475 A15 1.94208 -0.00002 -0.00022 -0.00004 -0.00026 1.94182 A16 1.96938 -0.00002 0.00038 -0.00003 0.00036 1.96974 A17 1.85545 0.00001 -0.00017 0.00002 -0.00015 1.85530 A18 1.92008 0.00004 0.00030 -0.00003 0.00027 1.92035 A19 1.89992 0.00001 0.00032 0.00007 0.00039 1.90031 A20 1.87341 -0.00002 -0.00065 0.00001 -0.00064 1.87277 A21 1.94398 0.00004 0.00030 0.00004 0.00034 1.94432 A22 1.89329 -0.00002 -0.00010 0.00001 -0.00009 1.89320 A23 1.87749 -0.00000 0.00006 -0.00001 0.00005 1.87754 A24 1.89651 -0.00002 -0.00014 -0.00003 -0.00017 1.89634 A25 1.94622 -0.00002 -0.00036 -0.00005 -0.00041 1.94581 A26 1.90540 0.00002 0.00024 0.00003 0.00028 1.90568 A27 2.14660 0.00008 0.00013 0.00009 0.00022 2.14681 A28 2.10670 -0.00007 -0.00015 -0.00008 -0.00022 2.10648 A29 2.02988 -0.00000 0.00002 -0.00001 0.00001 2.02989 A30 1.92602 -0.00008 -0.00052 -0.00011 -0.00062 1.92539 A31 1.93085 -0.00000 -0.00022 0.00001 -0.00021 1.93064 A32 1.91975 0.00003 0.00020 0.00004 0.00024 1.91998 A33 1.89941 0.00003 0.00010 0.00003 0.00012 1.89953 A34 1.89610 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-2.81303 -0.00001 0.00183 0.00018 0.00201 -2.81101 D6 -0.73323 -0.00002 0.00201 0.00018 0.00219 -0.73104 D7 1.38809 0.00001 0.00195 0.00023 0.00218 1.39027 D8 3.10509 -0.00000 0.00050 0.00012 0.00062 3.10571 D9 0.00035 -0.00001 -0.00038 -0.00007 -0.00045 -0.00010 D10 -0.98284 -0.00001 -0.00126 -0.00019 -0.00146 -0.98429 D11 1.10367 -0.00002 -0.00131 -0.00020 -0.00151 1.10215 D12 -3.12055 -0.00001 -0.00104 -0.00016 -0.00120 -3.12174 D13 2.11323 0.00000 -0.00019 0.00004 -0.00015 2.11308 D14 -2.08346 -0.00001 -0.00024 0.00004 -0.00020 -2.08366 D15 -0.02448 -0.00000 0.00003 0.00008 0.00011 -0.02437 D16 -0.00549 0.00001 0.00042 0.00002 0.00043 -0.00506 D17 -3.13944 0.00000 0.00009 -0.00004 0.00005 -3.13939 D18 -3.10534 0.00000 -0.00056 -0.00020 -0.00076 -3.10610 D19 0.04389 -0.00001 -0.00089 -0.00026 -0.00115 0.04274 D20 -0.00627 -0.00002 -0.00127 0.00003 -0.00124 -0.00752 D21 -3.12081 -0.00002 -0.00206 0.00026 -0.00180 -3.12261 D22 0.00250 0.00002 0.00193 -0.00006 0.00187 0.00437 D23 -3.13355 0.00001 -0.00265 -0.00020 -0.00285 -3.13640 D24 0.00494 0.00001 0.00023 0.00010 0.00033 0.00527 D25 -3.14134 0.00000 0.00019 0.00000 0.00019 -3.14115 D26 0.00789 -0.00000 -0.00025 0.00004 -0.00021 0.00767 D27 3.14146 0.00001 0.00009 0.00010 0.00019 -3.14153 D28 -0.00812 -0.00000 0.00001 -0.00009 -0.00008 -0.00820 D29 3.13828 0.00000 0.00004 0.00001 0.00005 3.13833 D30 -0.92752 0.00000 0.00317 -0.00004 0.00313 -0.92439 D31 1.24061 0.00002 0.00369 -0.00013 0.00356 1.24417 D32 -2.99363 -0.00001 0.00300 -0.00012 0.00289 -2.99074 D33 -2.99781 0.00003 0.00292 -0.00007 0.00285 -2.99496 D34 -0.82968 0.00005 0.00344 -0.00016 0.00328 -0.82640 D35 1.21927 0.00002 0.00275 -0.00015 0.00261 1.22187 D36 1.16912 -0.00002 0.00310 -0.00009 0.00301 1.17213 D37 -2.94593 0.00000 0.00362 -0.00018 0.00344 -2.94250 D38 -0.89699 -0.00003 0.00293 -0.00016 0.00277 -0.89422 D39 1.16782 -0.00003 -0.00139 -0.00010 -0.00150 1.16632 D40 -0.91677 -0.00002 -0.00137 -0.00012 -0.00149 -0.91826 D41 -3.01773 -0.00002 -0.00136 -0.00011 -0.00148 -3.01921 D42 -3.06444 -0.00000 -0.00107 -0.00006 -0.00113 -3.06557 D43 1.13416 0.00001 -0.00105 -0.00008 -0.00113 1.13303 D44 -0.96681 0.00001 -0.00104 -0.00007 -0.00111 -0.96792 D45 -0.95770 -0.00001 -0.00132 -0.00010 -0.00141 -0.95912 D46 -3.04229 0.00000 -0.00129 -0.00012 -0.00141 -3.04370 D47 1.13993 0.00000 -0.00128 -0.00011 -0.00139 1.13854 D48 -3.09388 -0.00000 -0.00176 -0.00014 -0.00190 -3.09578 D49 0.05237 -0.00000 -0.00248 -0.00005 -0.00253 0.04984 D50 1.12873 -0.00003 -0.00187 -0.00014 -0.00201 1.12672 D51 -2.00821 -0.00003 -0.00259 -0.00005 -0.00263 -2.01084 D52 -0.98437 -0.00003 -0.00172 -0.00011 -0.00183 -0.98621 D53 2.16187 -0.00003 -0.00244 -0.00001 -0.00246 2.15942 D54 1.12464 -0.00001 0.00239 -0.00006 0.00234 1.12698 D55 -0.97837 0.00000 0.00275 -0.00003 0.00273 -0.97565 D56 -3.06679 -0.00001 0.00259 -0.00008 0.00251 -3.06429 D57 -1.07110 0.00000 0.00183 0.00003 0.00186 -1.06924 D58 3.10907 0.00002 0.00219 0.00006 0.00225 3.11132 D59 1.02064 0.00000 0.00203 0.00000 0.00203 1.02268 D60 -3.11938 0.00000 0.00226 -0.00001 0.00225 -3.11714 D61 1.06078 0.00001 0.00262 0.00002 0.00264 1.06342 D62 -1.02764 0.00000 0.00246 -0.00004 0.00242 -1.02522 D63 1.91930 0.00001 0.00213 0.00006 0.00219 1.92149 D64 -1.25118 0.00001 0.00298 -0.00019 0.00279 -1.24838 D65 -2.18373 -0.00001 0.00235 -0.00003 0.00232 -2.18141 D66 0.92898 -0.00000 0.00321 -0.00028 0.00293 0.93191 D67 -0.11903 0.00002 0.00253 0.00004 0.00257 -0.11646 D68 2.99368 0.00002 0.00338 -0.00021 0.00317 2.99685 D69 -0.00109 -0.00001 -0.00070 0.00007 -0.00063 -0.00173 D70 3.14139 -0.00000 -0.00068 0.00009 -0.00060 3.14080 D71 3.13604 -0.00001 -0.00001 -0.00003 -0.00004 3.13600 D72 -0.00466 -0.00001 0.00001 -0.00001 -0.00000 -0.00466 D73 3.14121 0.00000 0.00053 -0.00010 0.00043 -3.14155 D74 0.00820 -0.00001 0.00026 -0.00011 0.00015 0.00835 D75 0.00397 0.00000 -0.00015 -0.00000 -0.00015 0.00382 D76 -3.12904 -0.00001 -0.00042 -0.00001 -0.00043 -3.12947 D77 -3.13868 0.00001 0.00007 0.00003 0.00010 -3.13858 D78 0.00298 0.00001 0.00001 0.00002 0.00003 0.00301 D79 0.00204 0.00000 0.00005 0.00001 0.00007 0.00210 D80 -3.13949 0.00000 -0.00001 0.00000 -0.00000 -3.13950 D81 -0.00078 0.00000 0.00022 0.00001 0.00024 -0.00054 D82 -3.14071 -0.00001 -0.00008 -0.00002 -0.00010 -3.14080 D83 3.13207 0.00001 0.00049 0.00002 0.00051 3.13258 D84 -0.00786 0.00001 0.00018 -0.00001 0.00018 -0.00769 D85 0.00243 -0.00001 -0.00167 0.00006 -0.00161 0.00082 D86 -3.13036 -0.00003 -0.01052 -0.00010 -0.01062 -3.14098 D87 3.13802 -0.00001 0.00329 0.00021 0.00350 3.14152 D88 0.00522 -0.00003 -0.00555 0.00005 -0.00550 -0.00028 D89 -3.01393 -0.00006 -0.07764 0.00013 -0.07751 -3.09144 D90 0.12780 -0.00006 -0.07740 0.00010 -0.07730 0.05050 D91 0.13391 -0.00007 -0.08280 -0.00003 -0.08283 0.05108 D92 -3.00755 -0.00006 -0.08256 -0.00006 -0.08262 -3.09016 D93 -3.14157 0.00000 0.00007 0.00000 0.00007 -3.14150 D94 0.00150 0.00000 0.00003 -0.00000 0.00002 0.00152 D95 -0.00004 0.00001 0.00012 0.00002 0.00014 0.00010 D96 -3.14016 0.00000 0.00009 0.00001 0.00009 -3.14007 D97 3.14099 -0.00001 -0.00020 -0.00002 -0.00022 3.14077 D98 -0.00210 -0.00000 -0.00016 -0.00001 -0.00017 -0.00227 D99 -0.00225 0.00000 0.00010 0.00001 0.00012 -0.00213 D100 3.13786 0.00000 0.00014 0.00002 0.00016 3.13802 D101 -3.13502 -0.00001 -0.00431 0.00003 -0.00428 -3.13930 D102 0.01608 -0.00002 -0.01008 0.00008 -0.01000 0.00608 D103 0.00644 -0.00001 -0.00454 0.00005 -0.00449 0.00195 D104 -3.12565 -0.00003 -0.01032 0.00011 -0.01021 -3.13586 D105 3.13629 0.00001 0.00352 -0.00006 0.00346 3.13975 D106 -0.00293 -0.00000 0.00255 -0.00001 0.00254 -0.00039 D107 -0.00517 0.00002 0.00375 -0.00009 0.00366 -0.00151 D108 3.13880 0.00000 0.00278 -0.00003 0.00275 3.14155 D109 -0.00334 0.00000 0.00227 0.00002 0.00228 -0.00105 D110 -3.14025 -0.00000 -0.00065 0.00001 -0.00064 -3.14089 D111 3.12890 0.00002 0.00796 -0.00004 0.00792 3.13682 D112 -0.00802 0.00001 0.00504 -0.00004 0.00500 -0.00302 D113 0.00081 -0.00001 -0.00069 0.00005 -0.00064 0.00017 D114 -3.13908 -0.00001 -0.00164 0.00006 -0.00158 -3.14066 D115 3.14000 0.00000 0.00029 -0.00001 0.00029 3.14028 D116 0.00010 0.00000 -0.00066 0.00000 -0.00066 -0.00055 D117 -0.00113 0.00001 0.00087 -0.00005 0.00082 -0.00032 D118 -3.14068 0.00000 -0.00061 -0.00005 -0.00066 -3.14134 D119 3.13580 0.00001 0.00378 -0.00005 0.00373 3.13953 D120 -0.00375 0.00001 0.00230 -0.00005 0.00225 -0.00150 D121 0.00239 -0.00000 -0.00166 0.00002 -0.00163 0.00075 D122 -3.14125 -0.00000 -0.00017 0.00002 -0.00015 -3.14141 D123 -3.14090 -0.00000 -0.00071 0.00001 -0.00070 -3.14159 D124 -0.00135 0.00000 0.00078 0.00001 0.00079 -0.00057 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.292679 0.000006 NO RMS Displacement 0.044058 0.000004 NO Predicted change in Energy=-4.437956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751282 -1.700356 2.565778 2 9 0 -3.565206 -1.130655 1.730788 3 9 0 -6.998388 -1.095696 -1.442727 4 8 0 -0.863636 0.290439 -1.251120 5 7 0 -2.133591 2.033611 0.734926 6 7 0 1.550304 -1.020455 0.230632 7 7 0 -1.830707 2.737383 -0.376078 8 7 0 -3.510875 3.733534 0.746033 9 7 0 8.653842 0.923758 -1.677803 10 6 0 -1.554443 -0.208842 -0.134803 11 6 0 -0.884652 -1.561093 0.260361 12 6 0 -1.433301 0.800731 1.029507 13 6 0 -3.029552 -0.452645 -0.475601 14 6 0 -0.802909 -2.510108 -0.936467 15 6 0 0.479334 -1.381637 0.869834 16 6 0 -3.962581 -0.897409 0.461562 17 6 0 -3.506818 -0.238134 -1.770112 18 6 0 2.650890 -0.966562 1.055593 19 6 0 -5.297260 -1.120910 0.168592 20 6 0 -4.837920 -0.448730 -2.115376 21 6 0 -3.136723 2.637986 1.387758 22 6 0 2.402878 -1.304149 2.363086 23 6 0 -5.712018 -0.887090 -1.133629 24 6 0 3.947066 -0.566972 0.489864 25 6 0 -2.686592 3.744695 -0.326298 26 6 0 5.116959 -0.549727 1.263991 27 6 0 4.025018 -0.191039 -0.858969 28 6 0 6.327849 -0.167428 0.712559 29 6 0 5.230978 0.192919 -1.422210 30 6 0 6.391713 0.207262 -0.637392 31 6 0 7.638754 0.602156 -1.210899 32 1 0 -1.526263 -2.009798 1.024898 33 1 0 -0.376024 1.031311 1.183705 34 1 0 -1.850352 0.397759 1.952351 35 1 0 -0.147613 -2.096012 -1.704208 36 1 0 -1.794022 -2.671531 -1.368041 37 1 0 -0.403545 -3.477182 -0.620298 38 1 0 -1.065240 1.244150 -1.310455 39 1 0 -2.800228 0.096713 -2.521122 40 1 0 -5.984804 -1.464988 0.931973 41 1 0 -5.195934 -0.279147 -3.124536 42 1 0 -3.549737 2.255859 2.311013 43 1 0 3.085707 -1.340990 3.199874 44 1 0 -2.707062 4.509939 -1.090214 45 1 0 5.088889 -0.840383 2.308836 46 1 0 3.121528 -0.204094 -1.457971 47 1 0 7.226425 -0.158352 1.320069 48 1 0 5.280175 0.482725 -2.466481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433264 0.000000 3 F 8.745920 4.675378 0.000000 4 O 4.597818 4.267290 6.292318 0.000000 5 N 5.061326 3.613011 6.180695 2.931861 0.000000 6 N 2.560002 5.332078 8.711253 3.121079 4.811727 7 N 5.917323 4.733825 6.521899 2.772808 1.349579 8 N 7.141752 4.963168 6.346249 4.780314 2.187870 9 N 9.345823 12.850846 15.783719 9.548065 11.109534 10 C 3.851508 2.893672 5.668661 1.404514 2.473951 11 C 2.830304 3.087523 6.363558 2.390228 3.834965 12 C 3.658957 2.960923 6.377976 2.405447 1.448163 13 C 5.010138 2.369553 4.135276 2.417601 2.906818 14 C 3.916239 4.080126 6.375016 2.818822 5.020922 15 C 1.746930 4.142769 7.832371 3.016264 4.302266 16 C 5.224266 1.350277 3.589117 3.734665 3.465662 17 C 6.250556 3.613351 3.610216 2.745023 3.649903 18 C 2.535276 6.254812 9.968293 4.387809 5.656423 19 C 6.532007 2.332501 2.343250 4.864618 4.503392 20 C 7.397226 4.108261 2.353433 4.133793 4.647541 21 C 5.943528 3.808403 6.071613 4.200188 1.340796 22 C 1.710507 6.003993 10.144529 5.125945 5.862687 23 C 7.491412 3.587898 1.339331 4.990710 4.982683 24 C 3.975803 7.634911 11.127328 5.187391 6.617966 25 C 7.059154 5.364011 6.577795 4.013770 2.088017 26 C 4.698695 8.714090 12.426023 6.542108 7.715181 27 C 4.972351 8.074727 11.075860 4.927935 6.739290 28 C 6.073088 9.991854 13.531281 7.468811 8.743057 29 C 6.289373 9.437484 12.297087 6.097795 7.891658 30 C 6.761195 10.321750 13.477428 7.281735 8.826075 31 C 8.185482 11.712595 14.737109 8.508197 10.066480 32 H 2.767178 2.329906 6.071978 3.303092 4.099035 33 H 3.262353 3.891565 7.434918 2.591337 2.072450 34 H 3.398070 2.307784 6.345017 3.353707 2.058728 35 H 4.381476 4.940754 6.928357 2.532415 5.191076 36 H 4.785048 3.887690 5.438222 3.106856 5.164894 37 H 3.826463 4.585836 7.059733 3.847673 5.932835 38 H 5.195676 4.597684 6.379234 0.976591 2.438895 39 H 6.459042 4.491143 4.495479 2.323967 3.846794 40 H 6.935385 2.569891 2.608242 5.837275 5.206809 41 H 8.352778 5.192160 2.596936 4.754254 5.442632 42 H 5.849385 3.435896 6.100548 4.875121 2.130472 43 H 2.445560 6.814477 11.104184 6.170107 6.686178 44 H 7.993383 6.364807 7.068443 4.607417 3.129250 45 H 4.429493 8.678235 12.658661 7.027418 7.931031 46 H 4.903818 7.465864 10.159129 4.021055 6.118202 47 H 6.771783 10.843125 14.520915 8.500677 9.631043 48 H 7.113392 9.922743 12.421860 6.265819 8.223027 6 7 8 9 10 6 N 0.000000 7 N 5.091236 0.000000 8 N 6.962872 2.252646 0.000000 9 N 7.608045 10.719585 12.718104 0.000000 10 C 3.229816 2.968969 4.488410 10.386179 0.000000 11 C 2.494431 4.447131 5.930093 10.045588 1.559923 12 C 3.585641 2.425742 3.605275 10.444861 1.545810 13 C 4.668646 3.409313 4.387272 11.825459 1.533470 14 C 3.019734 5.376483 7.010489 10.088169 2.550156 15 C 1.298464 4.884149 6.488611 8.867237 2.553623 16 C 5.519092 4.296306 4.661609 12.925466 2.574666 17 C 5.494495 3.688682 4.701611 12.216389 2.546932 18 C 1.376502 5.987788 7.755906 6.861501 4.435765 19 C 6.848581 5.215369 5.204828 14.220516 3.864271 20 C 6.829350 4.713789 5.238325 13.568450 3.842062 21 C 6.057339 2.196969 1.323641 12.302588 3.595307 22 C 2.314028 6.462217 7.935086 7.769614 4.806198 23 C 7.390555 5.364258 5.452369 14.489763 4.329331 24 C 2.453022 6.712025 8.612831 5.392105 5.548429 25 C 6.400634 1.322760 1.352576 11.763915 4.116903 26 C 3.743053 7.859070 9.646457 4.830616 6.824986 27 C 2.828316 6.564934 8.646849 4.831074 5.626288 28 C 4.876972 8.728408 10.583909 3.509239 7.927816 29 C 4.213256 7.578660 9.677667 3.509338 6.918148 30 C 5.069516 8.606857 10.602344 2.590956 7.972899 31 C 6.463753 9.743039 11.745184 1.162683 9.291425 32 H 3.327900 4.958947 6.082953 10.933658 2.142229 33 H 2.971335 2.731247 4.161834 9.473029 2.159887 34 H 4.066953 3.300880 3.916623 11.126221 2.193567 35 H 2.789865 5.287575 7.162320 9.305124 2.829066 36 H 4.057871 5.499244 6.960011 11.053503 2.764618 37 H 3.252247 6.381008 7.969742 10.125357 3.498903 38 H 3.787407 1.920611 4.050594 9.731298 1.932010 39 H 5.267574 3.537559 4.940221 11.514813 2.709218 40 H 7.580721 6.052061 5.760167 15.060113 4.726945 41 H 7.570893 5.289445 5.824289 13.976993 4.712103 42 H 6.408793 3.226048 2.152718 12.907846 4.004742 43 H 3.358066 7.320635 8.676811 7.741120 5.825189 44 H 7.103172 2.102366 2.149587 11.927954 4.950579 45 H 4.107669 8.239538 9.865041 5.631552 7.106622 46 H 2.446747 5.860667 8.021928 5.650387 4.859579 47 H 5.843667 9.658874 11.435293 3.492237 8.900722 48 H 4.842097 7.747123 9.908106 3.492586 7.254446 11 12 13 14 15 11 C 0.000000 12 C 2.543780 0.000000 13 C 2.524063 2.526721 0.000000 14 C 1.529611 3.901808 3.066512 0.000000 15 C 1.504699 2.906269 3.871112 2.486024 0.000000 16 C 3.155092 3.098951 1.395218 3.812980 4.486845 17 C 3.570545 3.635461 1.396264 3.628768 4.915925 18 C 3.672319 4.450238 5.905598 4.275461 2.218660 19 C 4.435458 4.400461 2.450319 4.832206 5.824839 20 C 4.744450 4.800299 2.441121 4.681925 6.168872 21 C 4.896439 2.530908 3.610484 6.111595 5.431527 22 C 3.910924 4.574410 6.188256 4.755887 2.436356 23 C 5.069610 5.082845 2.795955 5.174206 6.526199 24 C 4.938264 5.577649 7.044032 5.326580 3.582348 25 C 5.634053 3.475035 4.213974 6.560727 6.142727 26 C 6.168426 6.692132 8.330742 6.612862 4.728108 27 C 5.218698 5.860307 7.069821 5.356582 4.120456 28 C 7.359821 7.827723 9.436845 7.684735 5.975297 29 C 6.580923 7.126919 8.339615 6.629487 5.505526 30 C 7.541786 8.022568 9.445733 7.696501 6.304962 31 C 8.915869 9.346713 10.745512 9.001287 7.715062 32 H 1.094311 2.812070 2.633649 2.149535 2.107380 33 H 2.798540 1.093059 3.463615 4.149579 2.579238 34 H 2.762700 1.089935 2.829957 4.230615 3.124985 35 H 2.165386 4.185369 3.537754 1.091015 2.743918 36 H 2.170649 4.234968 2.691921 1.092986 3.440938 37 H 2.162966 4.699233 4.008077 1.093017 2.718690 38 H 3.220166 2.409878 2.726649 3.781949 3.746215 39 H 3.762233 3.869250 2.130384 3.646359 4.943645 40 H 5.145079 5.085191 3.426313 5.606726 6.464974 41 H 5.629216 5.707856 3.426393 5.391059 7.027030 42 H 5.086941 2.870358 3.920689 6.387929 5.616207 43 H 4.944991 5.451505 7.189901 5.796334 3.496273 44 H 6.480946 4.458016 5.010887 7.275335 6.978938 45 H 6.356011 6.846087 8.591422 6.930603 4.859185 46 H 4.565479 5.286179 6.233989 4.581580 3.713014 47 H 8.299412 8.717518 10.416147 8.665617 6.871854 48 H 7.044002 7.575871 8.595934 6.949957 6.136360 16 17 18 19 20 16 C 0.000000 17 C 2.371230 0.000000 18 C 6.640456 6.814146 0.000000 19 C 1.384612 2.782723 7.998980 0.000000 20 C 2.758286 1.391183 8.148955 2.424733 0.000000 21 C 3.746852 4.287327 6.826388 4.503730 4.969289 22 C 6.655848 7.290008 1.372958 8.008839 8.556724 23 C 2.367545 2.385196 8.645070 1.386534 1.385652 24 C 7.916597 7.795897 1.469623 9.266478 9.163909 25 C 4.878320 4.315124 7.252191 5.543881 5.041213 26 C 9.121559 9.147262 2.509717 10.487235 10.513322 27 C 8.126777 7.586893 2.480970 9.424723 8.955257 28 C 10.319343 10.143438 3.778401 11.676823 11.521751 29 C 9.447695 8.755337 3.760420 10.728494 10.113105 30 C 10.470883 9.973080 4.270575 11.791765 11.345458 31 C 11.816802 11.191183 5.698829 13.122972 12.553479 32 H 2.736861 3.856614 4.305565 3.967846 4.823415 33 H 4.135800 4.487582 3.629066 5.466358 5.743080 34 H 2.891613 4.123708 4.788186 4.167652 5.117471 35 H 4.547658 3.839312 4.089472 5.565704 4.988144 36 H 3.346282 3.002791 5.342113 4.127753 3.842482 37 H 4.526852 4.630746 4.294345 5.488425 5.574088 38 H 4.015085 2.893052 4.929001 5.068637 4.212701 39 H 3.351976 1.084162 6.605916 3.866825 2.148098 40 H 2.152398 3.866115 8.650949 1.083447 3.410932 41 H 3.842331 2.165471 8.917325 3.400519 1.084130 42 H 3.678860 4.783035 7.099848 4.364215 5.344824 43 H 7.574529 8.329372 2.219731 8.916908 9.582896 44 H 5.764004 4.862722 7.956393 6.324569 5.493625 45 H 9.238225 9.533452 2.744153 10.608083 10.875136 46 H 7.372239 6.635779 2.668495 8.623355 7.990297 47 H 11.246204 11.169516 4.653887 12.613291 12.547312 48 H 9.793199 8.843970 4.628021 11.018048 10.166943 21 22 23 24 25 21 C 0.000000 22 C 6.868688 0.000000 23 C 5.041398 8.846044 0.000000 24 C 7.826751 2.537106 9.799801 0.000000 25 C 2.089356 7.656783 5.590923 7.953742 0.000000 26 C 8.848735 3.023805 11.096357 1.402933 9.048010 27 C 8.021328 3.775181 9.765746 1.402409 7.798683 28 C 9.894664 4.407014 12.201833 2.424327 9.881502 29 C 9.159296 4.956595 10.999948 2.425261 8.746659 30 C 10.039957 5.215173 12.163229 2.801150 9.748119 31 C 11.269806 6.619801 13.433798 4.229423 10.829166 32 H 4.932256 4.210325 4.841514 5.685537 6.023810 33 H 3.200704 3.816754 6.125612 4.661012 3.870567 34 H 2.644264 4.599474 5.107502 6.056371 4.134431 35 H 6.395762 4.865689 5.722731 4.890635 6.516050 36 H 6.130925 5.779707 4.311597 6.390701 6.561240 37 H 6.992699 4.636665 5.928910 5.350663 7.579858 38 H 3.676163 5.658319 5.115270 5.625346 3.138483 39 H 4.674467 7.272566 3.372169 7.418388 4.258866 40 H 5.015347 8.510415 2.162196 9.982180 6.293032 41 H 5.754200 9.429029 2.144679 9.835710 5.506200 42 H 1.081204 6.936137 5.139956 8.215047 3.149137 43 H 7.604911 1.080661 9.817599 2.947066 8.462714 44 H 3.135149 8.475871 6.177343 8.517575 1.081473 45 H 8.978204 2.726294 11.336328 2.164988 9.403456 46 H 7.439174 4.040676 8.865845 2.146452 7.113922 47 H 10.734008 5.066294 13.189200 3.407405 10.780177 48 H 9.504971 5.898854 11.157113 3.408669 8.870750 26 27 28 29 30 26 C 0.000000 27 C 2.414115 0.000000 28 C 1.384372 2.788062 0.000000 29 C 2.789301 1.385281 2.426977 0.000000 30 C 2.411076 2.410183 1.402441 1.401231 0.000000 31 C 3.716364 3.716463 2.451616 2.451431 1.428273 32 H 6.805980 6.137879 8.073349 7.516688 8.388855 33 H 5.716554 5.003581 6.826483 6.239564 7.056749 34 H 7.065055 6.539891 8.290929 7.846965 8.641452 35 H 6.238343 4.664140 7.175780 5.852177 7.014695 36 H 7.693588 6.346118 8.750098 7.586740 8.707901 37 H 6.526599 5.519770 7.618572 6.772042 7.729873 38 H 6.932918 5.307950 7.793774 6.384351 7.558723 39 H 8.799251 7.030614 9.687531 8.106610 9.383625 40 H 11.144374 10.248266 12.382780 11.579490 12.587195 41 H 11.211073 9.495605 12.146332 10.575503 11.861536 42 H 9.169470 8.568139 10.295343 9.761845 10.569875 43 H 2.915429 4.321909 4.251526 5.321534 5.296354 44 H 9.610297 8.214230 10.332346 9.042088 10.075007 45 H 1.084883 3.404182 2.129787 3.874095 3.387502 46 H 3.392681 1.084098 3.872085 2.146783 3.396567 47 H 2.146198 3.872762 1.084707 3.409589 2.159184 48 H 3.874148 2.147900 3.409783 1.084855 2.158000 31 32 33 34 35 31 C 0.000000 32 H 9.788699 0.000000 33 H 8.375856 3.255244 0.000000 34 H 10.004552 2.600295 1.779283 0.000000 35 H 8.255360 3.058778 4.262905 4.742219 0.000000 36 H 9.985939 2.497147 4.715205 4.522026 1.776201 37 H 9.037055 2.473940 4.856098 4.871031 1.774258 38 H 8.728206 4.031699 2.596373 3.461024 3.486225 39 H 10.533019 4.316785 4.525039 4.583105 3.537196 40 H 13.945118 4.492666 6.144370 4.648085 6.435871 41 H 13.006457 5.803400 6.596194 6.117672 5.550125 42 H 11.845713 4.893299 3.583684 2.543439 6.828999 43 H 6.630307 5.142771 4.655785 5.379986 5.922368 44 H 11.059893 6.955211 4.765008 5.186634 7.111003 45 H 4.579439 6.839317 5.885103 7.057843 6.715808 46 H 4.595260 5.570204 4.553850 6.059053 3.785138 47 H 2.674732 8.951230 7.696176 9.115751 8.202269 48 H 2.674630 8.045495 6.754065 8.389142 6.057378 36 37 38 39 40 36 H 0.000000 37 H 1.772462 0.000000 38 H 3.983339 4.817170 0.000000 39 H 3.163103 4.704248 2.406763 0.000000 40 H 4.930361 6.132612 6.047315 4.950181 0.000000 41 H 4.514619 6.282168 4.761718 2.498958 4.299279 42 H 6.395087 7.166510 4.506807 5.345390 4.655750 43 H 6.815273 5.597492 6.652547 8.333128 9.350558 44 H 7.244607 8.325930 3.661894 4.640338 7.108627 45 H 8.015422 6.760130 7.437598 9.297570 11.176429 46 H 5.500815 4.882718 4.432629 6.023950 9.498788 47 H 9.742200 8.543775 8.811265 10.740278 13.281359 48 H 7.823053 7.168955 6.494648 8.089802 11.926559 41 42 43 44 45 41 H 0.000000 42 H 6.219439 0.000000 43 H 10.474315 7.599771 0.000000 44 H 5.767867 4.166452 9.284094 0.000000 45 H 11.645348 9.176741 2.248843 10.047704 0.000000 46 H 8.483116 8.047508 4.794720 7.505319 4.297000 47 H 13.194094 11.087653 4.698706 11.237285 2.451915 48 H 10.524369 10.194890 6.344227 9.050332 4.958918 46 47 48 46 H 0.000000 47 H 4.956791 0.000000 48 H 2.479630 4.305443 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758222 0.0623935 0.0596356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4868868919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000045 -0.002548 0.000773 Rot= 0.999999 -0.001489 -0.000150 0.000209 Ang= -0.17 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1628 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 90. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3445 3141. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127062 A.U. after 10 cycles NFock= 10 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 0.000011996 0.000001199 -0.000001418 2 9 0.000008052 0.000000930 -0.000009394 3 9 -0.000012147 0.000000395 -0.000003382 4 8 0.000001031 0.000015434 0.000001208 5 7 0.000008944 0.000017567 0.000013163 6 7 -0.000001521 -0.000010017 -0.000006938 7 7 -0.000021567 0.000000142 0.000008463 8 7 -0.000003422 0.000010555 0.000002695 9 7 0.000002633 0.000001022 0.000002373 10 6 -0.000017337 -0.000011299 0.000003096 11 6 -0.000001587 0.000012779 -0.000014204 12 6 -0.000005287 -0.000015076 0.000000332 13 6 0.000012618 0.000001987 0.000016245 14 6 -0.000001339 0.000015457 0.000009533 15 6 -0.000004536 -0.000012225 0.000000292 16 6 0.000017307 0.000002156 0.000001054 17 6 0.000007716 0.000002002 0.000006847 18 6 0.000013964 0.000005993 0.000000440 19 6 -0.000017631 -0.000000984 -0.000015439 20 6 -0.000002395 0.000003876 -0.000005916 21 6 0.000000921 -0.000029301 -0.000001632 22 6 0.000002101 -0.000007969 -0.000006967 23 6 0.000014544 -0.000001473 0.000018643 24 6 -0.000006758 0.000000159 -0.000009118 25 6 0.000013969 0.000004621 -0.000009660 26 6 -0.000013564 -0.000009360 -0.000006754 27 6 -0.000002495 -0.000000250 0.000029074 28 6 0.000010220 0.000008738 -0.000021602 29 6 0.000007215 0.000006250 -0.000009610 30 6 -0.000003487 -0.000006313 0.000018895 31 6 0.000002096 0.000006556 -0.000012941 32 1 -0.000006158 -0.000006488 -0.000001595 33 1 -0.000000122 -0.000003266 -0.000000557 34 1 0.000000448 -0.000003417 0.000007372 35 1 -0.000001767 -0.000000143 -0.000002365 36 1 -0.000004744 -0.000000610 -0.000006009 37 1 0.000003072 -0.000001908 -0.000004164 38 1 0.000002028 -0.000004341 0.000001187 39 1 -0.000007044 0.000002119 -0.000004138 40 1 0.000002905 -0.000000324 -0.000001213 41 1 0.000002853 0.000004295 0.000003433 42 1 0.000003095 -0.000005412 0.000006473 43 1 -0.000009329 -0.000006927 -0.000000927 44 1 -0.000001904 0.000004185 0.000006981 45 1 -0.000003402 0.000005361 0.000000571 46 1 0.000001514 0.000003630 -0.000005287 47 1 -0.000002413 -0.000000980 -0.000002830 48 1 0.000000711 0.000000675 0.000005691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029301 RMS 0.000008644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029290 RMS 0.000005514 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 23 24 25 26 27 DE= -7.73D-06 DEPred=-4.44D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4090D-02 4.8919D-01 Trust test= 1.74D+00 RLast= 1.63D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- -0.27530 0.00003 0.00019 0.00145 0.00324 Eigenvalues --- 0.00610 0.00766 0.00797 0.01130 0.01192 Eigenvalues --- 0.01459 0.01525 0.01700 0.01790 0.02001 Eigenvalues --- 0.02053 0.02066 0.02090 0.02121 0.02138 Eigenvalues --- 0.02158 0.02177 0.02180 0.02190 0.02205 Eigenvalues --- 0.02215 0.02231 0.02245 0.02261 0.02273 Eigenvalues --- 0.02277 0.02315 0.02465 0.02511 0.02785 Eigenvalues --- 0.03204 0.04217 0.04792 0.04886 0.05179 Eigenvalues --- 0.05433 0.05648 0.05662 0.05740 0.06100 Eigenvalues --- 0.06870 0.06957 0.07960 0.08170 0.09371 Eigenvalues --- 0.11992 0.13245 0.14875 0.15367 0.15768 Eigenvalues --- 0.15922 0.15997 0.16001 0.16002 0.16005 Eigenvalues --- 0.16015 0.16027 0.16078 0.16439 0.16877 Eigenvalues --- 0.17110 0.17736 0.19268 0.20697 0.20875 Eigenvalues --- 0.21885 0.22483 0.22835 0.23204 0.23439 Eigenvalues --- 0.23573 0.23917 0.24478 0.24736 0.24936 Eigenvalues --- 0.24994 0.25004 0.25365 0.25692 0.26104 Eigenvalues --- 0.26414 0.27229 0.28213 0.28916 0.29604 Eigenvalues --- 0.31367 0.32002 0.33436 0.34015 0.34432 Eigenvalues --- 0.34471 0.34532 0.34728 0.34821 0.35027 Eigenvalues --- 0.35294 0.35396 0.35410 0.35469 0.35493 Eigenvalues --- 0.35515 0.35606 0.35797 0.35878 0.36000 Eigenvalues --- 0.37793 0.40624 0.41257 0.41432 0.42146 Eigenvalues --- 0.42772 0.43048 0.43607 0.45236 0.45939 Eigenvalues --- 0.46529 0.47026 0.47412 0.47468 0.47661 Eigenvalues --- 0.48098 0.48549 0.48825 0.50189 0.52352 Eigenvalues --- 0.53422 0.54219 0.56131 0.57136 0.61688 Eigenvalues --- 0.62604 0.66938 1.27636 Eigenvalue 2 is 3.13D-05 Eigenvector: D14 D15 D13 D19 D9 1 -0.46417 -0.44473 -0.41450 0.27425 0.15291 D18 D16 D11 D12 D8 1 0.15152 -0.15040 -0.13506 -0.11563 -0.11348 Use linear search instead of GDIIS. RFO step: Lambda=-2.75304848D-01 EMin=-2.75304770D-01 I= 1 Eig= -2.75D-01 Dot1= -3.13D-05 I= 1 Stepn= -2.10D-01 RXN= 2.10D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.13D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= 1.12D-05. Quartic linear search produced a step of 0.53416. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07672308 RMS(Int)= 0.00167912 Iteration 2 RMS(Cart)= 0.00369347 RMS(Int)= 0.00004703 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00004695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00006 0.03896 0.03902 3.34024 R2 3.23239 -0.00001 0.00015 -0.01148 -0.01132 3.22107 R3 2.55165 -0.00001 0.00020 0.00645 0.00665 2.55830 R4 2.53097 0.00001 -0.00025 -0.01839 -0.01864 2.51233 R5 2.65415 0.00000 -0.00021 -0.01208 -0.01229 2.64185 R6 1.84549 -0.00001 0.00002 -0.01235 -0.01233 1.83316 R7 2.55033 0.00000 0.00008 -0.01877 -0.01870 2.53164 R8 2.73663 0.00001 -0.00021 0.00205 0.00184 2.73847 R9 2.53374 -0.00001 0.00014 0.01181 0.01195 2.54569 R10 2.45374 0.00001 -0.00024 -0.00008 -0.00033 2.45341 R11 2.60121 0.00001 0.00006 0.00750 0.00756 2.60877 R12 2.49965 -0.00001 0.00004 0.00244 0.00249 2.50214 R13 2.50132 0.00002 -0.00025 0.00231 0.00207 2.50338 R14 2.55600 0.00001 -0.00011 0.00787 0.00777 2.56377 R15 2.19715 0.00000 -0.00005 0.00542 0.00537 2.20252 R16 2.94783 -0.00001 0.00030 -0.00120 -0.00090 2.94692 R17 2.92116 -0.00001 0.00007 -0.01155 -0.01148 2.90967 R18 2.89784 -0.00003 0.00035 -0.05529 -0.05494 2.84290 R19 2.89055 -0.00001 0.00017 -0.02658 -0.02641 2.86413 R20 2.84347 0.00000 0.00002 -0.00507 -0.00506 2.83841 R21 2.06795 0.00001 -0.00001 0.01039 0.01038 2.07833 R22 2.06558 -0.00000 0.00001 -0.00184 -0.00183 2.06375 R23 2.05968 0.00001 -0.00002 0.00667 0.00665 2.06633 R24 2.63658 -0.00002 0.00007 -0.03429 -0.03422 2.60236 R25 2.63856 -0.00000 -0.00001 0.00586 0.00583 2.64439 R26 2.06172 -0.00000 -0.00002 0.00016 0.00014 2.06186 R27 2.06544 0.00001 -0.00002 0.00173 0.00171 2.06716 R28 2.06550 0.00000 -0.00003 0.00429 0.00426 2.06976 R29 2.61654 0.00001 -0.00012 0.00316 0.00305 2.61959 R30 2.62896 0.00000 -0.00001 -0.00857 -0.00860 2.62035 R31 2.04877 -0.00000 0.00002 -0.00101 -0.00099 2.04778 R32 2.59451 0.00000 0.00001 -0.00926 -0.00924 2.58528 R33 2.77719 -0.00001 0.00027 -0.02176 -0.02150 2.75569 R34 2.62017 -0.00001 0.00013 -0.00354 -0.00339 2.61678 R35 2.04742 -0.00000 0.00002 -0.00403 -0.00400 2.04342 R36 2.61850 0.00000 -0.00002 0.01094 0.01092 2.62942 R37 2.04871 -0.00000 0.00004 -0.00377 -0.00373 2.04497 R38 2.04318 0.00000 0.00002 -0.00169 -0.00167 2.04151 R39 2.04215 -0.00001 -0.00009 0.00102 0.00093 2.04308 R40 2.65116 -0.00001 0.00008 -0.02674 -0.02667 2.62449 R41 2.65017 -0.00002 0.00021 -0.02525 -0.02505 2.62512 R42 2.04369 0.00000 -0.00000 -0.00021 -0.00021 2.04348 R43 2.61608 0.00001 -0.00017 0.02950 0.02933 2.64542 R44 2.05013 0.00000 0.00006 -0.00272 -0.00266 2.04747 R45 2.61780 0.00001 -0.00011 0.01097 0.01086 2.62866 R46 2.04865 0.00000 -0.00011 0.00336 0.00325 2.05190 R47 2.65023 -0.00002 0.00011 -0.02522 -0.02510 2.62513 R48 2.04980 -0.00000 0.00004 -0.00579 -0.00575 2.04405 R49 2.64794 -0.00001 -0.00008 -0.00032 -0.00040 2.64755 R50 2.05008 -0.00001 0.00007 -0.01178 -0.01171 2.03837 R51 2.69904 0.00001 -0.00004 0.00830 0.00825 2.70730 A1 1.56381 0.00000 -0.00008 -0.00967 -0.00977 1.55404 A2 1.86911 0.00000 0.00016 0.02031 0.02047 1.88958 A3 2.09773 0.00000 -0.00016 0.04805 0.04790 2.14563 A4 1.91100 -0.00000 -0.00001 -0.01905 -0.01908 1.89192 A5 2.27378 -0.00000 0.00019 -0.02917 -0.02898 2.24480 A6 1.95555 -0.00000 0.00027 -0.01096 -0.01073 1.94482 A7 1.79355 0.00001 -0.00000 0.01298 0.01295 1.80650 A8 1.79152 0.00000 0.00025 -0.02311 -0.02285 1.76867 A9 1.87372 0.00000 0.00014 -0.00427 -0.00413 1.86959 A10 1.90492 -0.00000 0.00007 0.00208 0.00218 1.90709 A11 1.93158 0.00001 -0.00007 0.02122 0.02118 1.95276 A12 1.91952 0.00001 -0.00002 -0.00269 -0.00278 1.91675 A13 1.90870 -0.00000 -0.00011 -0.00391 -0.00410 1.90460 A14 1.92475 -0.00000 -0.00000 -0.01218 -0.01223 1.91252 A15 1.94182 0.00000 -0.00014 0.02279 0.02256 1.96438 A16 1.96974 -0.00000 0.00019 -0.01316 -0.01287 1.95687 A17 1.85530 0.00000 -0.00008 -0.01149 -0.01159 1.84371 A18 1.92035 0.00000 0.00014 -0.01833 -0.01808 1.90227 A19 1.90031 -0.00000 0.00021 0.00230 0.00259 1.90291 A20 1.87277 0.00000 -0.00034 0.01869 0.01833 1.89109 A21 1.94432 -0.00001 0.00018 -0.00661 -0.00642 1.93790 A22 1.89320 0.00000 -0.00005 0.02116 0.02107 1.91427 A23 1.87754 0.00000 0.00003 -0.00842 -0.00838 1.86916 A24 1.89634 0.00000 -0.00009 -0.01967 -0.01970 1.87665 A25 1.94581 0.00001 -0.00022 0.01117 0.01096 1.95676 A26 1.90568 -0.00000 0.00015 0.00325 0.00344 1.90912 A27 2.14681 -0.00002 0.00012 -0.01459 -0.01447 2.13235 A28 2.10648 0.00002 -0.00012 0.01689 0.01678 2.12325 A29 2.02989 0.00000 0.00000 -0.00231 -0.00233 2.02757 A30 1.92539 0.00000 -0.00033 -0.00052 -0.00087 1.92452 A31 1.93064 0.00000 -0.00011 0.00824 0.00813 1.93876 A32 1.91998 -0.00000 0.00013 -0.00640 -0.00628 1.91371 A33 1.89953 -0.00000 0.00007 -0.00037 -0.00032 1.89921 A34 1.89643 -0.00000 0.00018 -0.00169 -0.00153 1.89490 A35 1.89111 -0.00000 0.00009 0.00067 0.00077 1.89188 A36 1.98260 -0.00000 -0.00006 0.00199 0.00187 1.98446 A37 2.10898 0.00000 -0.00028 0.02477 0.02449 2.13347 A38 2.19130 0.00000 0.00034 -0.02646 -0.02613 2.16517 A39 2.08247 -0.00001 0.00012 -0.02860 -0.02849 2.05398 A40 2.04281 0.00001 -0.00009 0.01730 0.01720 2.06001 A41 2.15790 0.00000 -0.00002 0.01130 0.01129 2.16919 A42 2.13399 -0.00000 -0.00001 -0.00285 -0.00290 2.13109 A43 2.05658 0.00001 -0.00046 0.02017 0.01973 2.07631 A44 2.09258 -0.00001 0.00047 -0.01735 -0.01687 2.07571 A45 2.00059 -0.00000 -0.00027 0.00808 0.00779 2.00838 A46 2.07731 0.00001 0.00000 0.02459 0.02459 2.10190 A47 2.20529 -0.00000 0.00028 -0.03266 -0.03238 2.17291 A48 2.04862 -0.00000 0.00006 0.00066 0.00076 2.04938 A49 2.11050 -0.00000 0.00004 0.01025 0.01026 2.12077 A50 2.12406 0.00000 -0.00010 -0.01090 -0.01102 2.11304 A51 2.06648 0.00000 0.00006 0.00721 0.00725 2.07373 A52 2.12153 -0.00000 0.00014 -0.00354 -0.00340 2.11813 A53 2.09518 0.00000 -0.00020 -0.00367 -0.00386 2.09132 A54 1.92677 -0.00000 -0.00012 0.02368 0.02353 1.95031 A55 2.14391 -0.00000 0.00014 -0.03076 -0.03063 2.11328 A56 2.21247 0.00000 -0.00002 0.00716 0.00712 2.21959 A57 1.92221 0.00000 0.00013 0.01045 0.01057 1.93278 A58 2.10650 -0.00001 -0.00032 -0.00759 -0.00791 2.09859 A59 2.25448 0.00001 0.00020 -0.00286 -0.00266 2.25181 A60 2.06893 0.00000 0.00000 0.00756 0.00755 2.07649 A61 2.08476 -0.00000 0.00009 0.00644 0.00651 2.09128 A62 2.12949 -0.00000 -0.00009 -0.01400 -0.01407 2.11542 A63 2.12516 -0.00000 0.00027 -0.03348 -0.03321 2.09196 A64 2.08536 0.00001 -0.00007 0.03033 0.03026 2.11562 A65 2.07267 -0.00001 -0.00019 0.00315 0.00294 2.07561 A66 2.00190 -0.00001 -0.00012 0.00552 0.00539 2.00729 A67 2.12294 0.00001 0.00002 0.00140 0.00142 2.12436 A68 2.15834 0.00000 0.00010 -0.00695 -0.00686 2.15148 A69 2.10947 0.00000 0.00005 0.00360 0.00363 2.11310 A70 2.10199 -0.00000 0.00054 -0.03349 -0.03297 2.06902 A71 2.07173 0.00000 -0.00057 0.02992 0.02932 2.10105 A72 2.11034 0.00001 0.00005 -0.00159 -0.00156 2.10878 A73 2.07359 0.00000 -0.00019 0.00036 0.00016 2.07375 A74 2.09925 -0.00001 0.00014 0.00124 0.00138 2.10064 A75 2.09097 0.00000 0.00017 -0.00454 -0.00435 2.08661 A76 2.09880 -0.00000 -0.00004 0.01153 0.01149 2.11029 A77 2.09341 -0.00000 -0.00013 -0.00700 -0.00713 2.08628 A78 2.09007 0.00000 0.00016 0.00295 0.00310 2.09316 A79 2.10006 0.00000 -0.00012 0.00830 0.00818 2.10824 A80 2.09306 -0.00000 -0.00003 -0.01124 -0.01128 2.08178 A81 2.09286 -0.00001 -0.00023 -0.00356 -0.00378 2.08908 A82 2.09455 0.00001 0.00007 -0.00207 -0.00201 2.09255 A83 2.09577 -0.00000 0.00016 0.00563 0.00579 2.10156 A84 3.14167 -0.00001 -0.00031 -0.01382 -0.01413 3.12753 A85 3.14145 0.00000 0.00009 0.00270 0.00278 3.14423 D1 0.00681 0.00000 0.00015 0.01100 0.01122 0.01802 D2 3.12329 0.00001 0.00045 0.02249 0.02322 -3.13667 D3 -0.00404 0.00000 0.00040 -0.00157 -0.00116 -0.00520 D4 3.13774 -0.00000 0.00473 -0.00810 -0.00340 3.13433 D5 -2.81101 -0.00000 0.00108 -0.00515 -0.00407 -2.81508 D6 -0.73104 0.00000 0.00117 -0.00967 -0.00855 -0.73959 D7 1.39027 -0.00000 0.00116 -0.00991 -0.00870 1.38156 D8 3.10571 0.00000 0.00033 -0.01679 -0.01645 3.08926 D9 -0.00010 0.00001 -0.00024 -0.01165 -0.01178 -0.01188 D10 -0.98429 0.00000 -0.00078 0.01080 0.01010 -0.97420 D11 1.10215 0.00000 -0.00081 -0.00393 -0.00474 1.09741 D12 -3.12174 0.00000 -0.00064 0.00666 0.00603 -3.11571 D13 2.11308 -0.00000 -0.00008 0.00524 0.00518 2.11826 D14 -2.08366 -0.00001 -0.00011 -0.00949 -0.00966 -2.09331 D15 -0.02437 -0.00000 0.00006 0.00110 0.00112 -0.02325 D16 -0.00506 -0.00001 0.00023 0.01241 0.01268 0.00763 D17 -3.13939 -0.00000 0.00003 0.00089 0.00106 -3.13834 D18 -3.10610 -0.00000 -0.00041 0.01610 0.01560 -3.09051 D19 0.04274 0.00000 -0.00061 0.00458 0.00397 0.04671 D20 -0.00752 -0.00001 -0.00066 -0.01709 -0.01770 -0.02522 D21 -3.12261 -0.00001 -0.00096 -0.03011 -0.03083 3.12974 D22 0.00437 0.00001 0.00100 0.01616 0.01720 0.02157 D23 -3.13640 0.00001 -0.00152 0.01580 0.01422 -3.12218 D24 0.00527 -0.00000 0.00018 0.00746 0.00769 0.01297 D25 -3.14115 -0.00000 0.00010 0.00126 0.00139 -3.13975 D26 0.00767 0.00000 -0.00011 -0.00730 -0.00748 0.00019 D27 -3.14153 -0.00000 0.00010 0.00459 0.00483 -3.13670 D28 -0.00820 0.00000 -0.00005 -0.00021 -0.00022 -0.00842 D29 3.13833 -0.00000 0.00003 0.00610 0.00616 -3.13869 D30 -0.92439 -0.00000 0.00167 0.00236 0.00404 -0.92034 D31 1.24417 -0.00000 0.00190 -0.01421 -0.01236 1.23181 D32 -2.99074 -0.00000 0.00154 -0.00588 -0.00428 -2.99502 D33 -2.99496 -0.00000 0.00152 0.00385 0.00537 -2.98959 D34 -0.82640 -0.00000 0.00175 -0.01271 -0.01103 -0.83743 D35 1.22187 -0.00000 0.00139 -0.00439 -0.00295 1.21892 D36 1.17213 0.00000 0.00161 0.02312 0.02473 1.19686 D37 -2.94250 0.00000 0.00184 0.00656 0.00833 -2.93416 D38 -0.89422 0.00000 0.00148 0.01488 0.01641 -0.87781 D39 1.16632 -0.00000 -0.00080 0.02186 0.02108 1.18741 D40 -0.91826 0.00000 -0.00080 0.01236 0.01153 -0.90673 D41 -3.01921 -0.00000 -0.00079 0.01424 0.01345 -3.00576 D42 -3.06557 0.00000 -0.00061 0.01634 0.01575 -3.04983 D43 1.13303 0.00000 -0.00060 0.00684 0.00619 1.13922 D44 -0.96792 0.00000 -0.00059 0.00872 0.00811 -0.95981 D45 -0.95912 -0.00000 -0.00076 0.00191 0.00121 -0.95791 D46 -3.04370 -0.00000 -0.00075 -0.00759 -0.00835 -3.05205 D47 1.13854 -0.00000 -0.00074 -0.00571 -0.00643 1.13211 D48 -3.09578 0.00000 -0.00102 0.01097 0.00997 -3.08581 D49 0.04984 0.00000 -0.00135 0.01436 0.01304 0.06288 D50 1.12672 -0.00000 -0.00107 0.00589 0.00483 1.13155 D51 -2.01084 -0.00000 -0.00141 0.00928 0.00790 -2.00294 D52 -0.98621 -0.00000 -0.00098 0.01945 0.01842 -0.96779 D53 2.15942 -0.00000 -0.00131 0.02284 0.02149 2.18091 D54 1.12698 -0.00000 0.00125 -0.00317 -0.00199 1.12499 D55 -0.97565 -0.00000 0.00146 -0.00772 -0.00634 -0.98199 D56 -3.06429 -0.00000 0.00134 -0.00967 -0.00839 -3.07268 D57 -1.06924 0.00000 0.00099 0.01088 0.01190 -1.05734 D58 3.11132 0.00000 0.00120 0.00632 0.00756 3.11887 D59 1.02268 -0.00000 0.00109 0.00437 0.00550 1.02818 D60 -3.11714 -0.00000 0.00120 -0.00256 -0.00133 -3.11847 D61 1.06342 -0.00000 0.00141 -0.00712 -0.00568 1.05774 D62 -1.02522 -0.00000 0.00129 -0.00906 -0.00773 -1.03295 D63 1.92149 -0.00000 0.00117 -0.02611 -0.02505 1.89643 D64 -1.24838 0.00000 0.00149 -0.01261 -0.01125 -1.25964 D65 -2.18141 -0.00000 0.00124 -0.02000 -0.01864 -2.20005 D66 0.93191 0.00000 0.00156 -0.00649 -0.00484 0.92707 D67 -0.11646 -0.00000 0.00137 -0.01644 -0.01504 -0.13150 D68 2.99685 0.00000 0.00169 -0.00294 -0.00123 2.99562 D69 -0.00173 -0.00000 -0.00034 0.00925 0.00886 0.00714 D70 3.14080 -0.00000 -0.00032 0.00515 0.00483 -3.13756 D71 3.13600 -0.00000 -0.00002 0.00605 0.00600 -3.14119 D72 -0.00466 -0.00000 -0.00000 0.00194 0.00196 -0.00270 D73 -3.14155 0.00000 0.00023 -0.00371 -0.00353 3.13811 D74 0.00835 0.00000 0.00008 0.00106 0.00115 0.00950 D75 0.00382 0.00000 -0.00008 -0.00051 -0.00060 0.00322 D76 -3.12947 0.00000 -0.00023 0.00426 0.00408 -3.12539 D77 -3.13858 0.00000 0.00005 -0.00542 -0.00542 3.13918 D78 0.00301 0.00000 0.00002 -0.00294 -0.00295 0.00006 D79 0.00210 0.00000 0.00003 -0.00142 -0.00140 0.00071 D80 -3.13950 0.00000 -0.00000 0.00106 0.00108 -3.13842 D81 -0.00054 -0.00000 0.00013 -0.00135 -0.00123 -0.00177 D82 -3.14080 -0.00000 -0.00005 0.00124 0.00118 -3.13963 D83 3.13258 -0.00000 0.00027 -0.00604 -0.00574 3.12684 D84 -0.00769 -0.00000 0.00009 -0.00345 -0.00333 -0.01101 D85 0.00082 -0.00000 -0.00086 -0.00758 -0.00852 -0.00770 D86 -3.14098 -0.00000 -0.00567 -0.00033 -0.00602 3.13619 D87 3.14152 -0.00000 0.00187 -0.00716 -0.00537 3.13615 D88 -0.00028 -0.00000 -0.00294 0.00009 -0.00287 -0.00315 D89 -3.09144 -0.00001 -0.04140 -0.00120 -0.04258 -3.13402 D90 0.05050 -0.00000 -0.04129 -0.00266 -0.04394 0.00656 D91 0.05108 -0.00001 -0.04424 -0.00163 -0.04588 0.00520 D92 -3.09016 -0.00000 -0.04413 -0.00309 -0.04724 -3.13741 D93 -3.14150 0.00000 0.00004 -0.00015 -0.00012 3.14157 D94 0.00152 0.00000 0.00001 -0.00060 -0.00060 0.00092 D95 0.00010 0.00000 0.00007 -0.00266 -0.00258 -0.00248 D96 -3.14007 -0.00000 0.00005 -0.00310 -0.00306 3.14006 D97 3.14077 -0.00000 -0.00012 0.00150 0.00139 -3.14103 D98 -0.00227 -0.00000 -0.00009 0.00195 0.00187 -0.00039 D99 -0.00213 -0.00000 0.00006 -0.00105 -0.00099 -0.00312 D100 3.13802 0.00000 0.00009 -0.00060 -0.00050 3.13752 D101 -3.13930 -0.00000 -0.00229 -0.00418 -0.00650 3.13739 D102 0.00608 -0.00000 -0.00534 -0.01193 -0.01712 -0.01104 D103 0.00195 -0.00000 -0.00240 -0.00272 -0.00516 -0.00321 D104 -3.13586 -0.00001 -0.00546 -0.01047 -0.01578 3.13155 D105 3.13975 0.00000 0.00185 0.00816 0.01008 -3.13336 D106 -0.00039 -0.00000 0.00136 0.00103 0.00242 0.00203 D107 -0.00151 0.00000 0.00196 0.00675 0.00873 0.00723 D108 3.14155 0.00000 0.00147 -0.00038 0.00107 -3.14057 D109 -0.00105 -0.00000 0.00122 -0.00363 -0.00245 -0.00350 D110 -3.14089 -0.00000 -0.00034 -0.00077 -0.00118 3.14111 D111 3.13682 0.00000 0.00423 0.00385 0.00824 -3.13813 D112 -0.00302 0.00000 0.00267 0.00671 0.00950 0.00648 D113 0.00017 -0.00000 -0.00034 -0.00435 -0.00471 -0.00454 D114 -3.14066 -0.00000 -0.00085 -0.00687 -0.00776 3.13476 D115 3.14028 0.00000 0.00015 0.00289 0.00306 -3.13984 D116 -0.00055 0.00000 -0.00035 0.00037 0.00001 -0.00054 D117 -0.00032 0.00000 0.00044 0.00609 0.00653 0.00621 D118 -3.14134 0.00000 -0.00035 0.00682 0.00644 -3.13490 D119 3.13953 0.00000 0.00199 0.00326 0.00530 -3.13836 D120 -0.00150 0.00000 0.00120 0.00399 0.00521 0.00371 D121 0.00075 -0.00000 -0.00087 -0.00213 -0.00303 -0.00228 D122 -3.14141 -0.00000 -0.00008 -0.00286 -0.00295 3.13883 D123 -3.14159 -0.00000 -0.00037 0.00039 -0.00002 3.14157 D124 -0.00057 0.00000 0.00042 -0.00034 0.00007 -0.00050 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.355856 0.000006 NO RMS Displacement 0.076749 0.000004 NO Predicted change in Energy=-6.112528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770078 -1.678229 2.548464 2 9 0 -3.453580 -1.060836 1.718973 3 9 0 -6.995738 -1.051799 -1.349984 4 8 0 -0.842783 0.282452 -1.263374 5 7 0 -2.127019 2.014065 0.722654 6 7 0 1.515743 -1.055996 0.158571 7 7 0 -1.878818 2.758171 -0.363374 8 7 0 -3.568139 3.689259 0.816423 9 7 0 8.738472 0.878036 -1.528937 10 6 0 -1.551341 -0.211800 -0.164243 11 6 0 -0.903142 -1.575957 0.224064 12 6 0 -1.425880 0.778394 1.008171 13 6 0 -3.004535 -0.430472 -0.486142 14 6 0 -0.802528 -2.527247 -0.951550 15 6 0 0.460067 -1.402199 0.830317 16 6 0 -3.910272 -0.851735 0.461807 17 6 0 -3.510531 -0.223702 -1.774318 18 6 0 2.624197 -0.959019 0.975710 19 6 0 -5.256147 -1.071271 0.212707 20 6 0 -4.847269 -0.426288 -2.082266 21 6 0 -3.131213 2.589553 1.411958 22 6 0 2.403492 -1.264779 2.290783 23 6 0 -5.710289 -0.850729 -1.076721 24 6 0 3.914084 -0.558160 0.426175 25 6 0 -2.763711 3.739147 -0.274909 26 6 0 5.023498 -0.473170 1.257320 27 6 0 4.060188 -0.257748 -0.922217 28 6 0 6.274804 -0.095844 0.755763 29 6 0 5.296610 0.114378 -1.439653 30 6 0 6.412037 0.194716 -0.595718 31 6 0 7.691011 0.573634 -1.118315 32 1 0 -1.566783 -2.013880 0.983917 33 1 0 -0.363063 0.983607 1.152976 34 1 0 -1.847220 0.376186 1.933558 35 1 0 -0.129133 -2.122536 -1.708663 36 1 0 -1.783147 -2.696559 -1.405776 37 1 0 -0.407503 -3.490961 -0.612689 38 1 0 -1.018975 1.233620 -1.335949 39 1 0 -2.834035 0.093495 -2.559181 40 1 0 -5.929063 -1.399761 0.992804 41 1 0 -5.225396 -0.264413 -3.083203 42 1 0 -3.496197 2.156378 2.331869 43 1 0 3.102675 -1.268288 3.115417 44 1 0 -2.821838 4.521187 -1.019474 45 1 0 4.900578 -0.699654 2.309703 46 1 0 3.191480 -0.323825 -1.570273 47 1 0 7.137049 -0.030067 1.405534 48 1 0 5.410823 0.341463 -2.487935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.348392 0.000000 3 F 8.711958 4.686733 0.000000 4 O 4.579923 4.185102 6.296554 0.000000 5 N 5.035851 3.493914 6.115536 2.931220 0.000000 6 N 2.579686 5.208555 8.644135 3.062028 4.797206 7 N 5.931028 4.626106 6.455396 2.830645 1.339684 8 N 7.115478 4.836437 6.238541 4.833162 2.211763 9 N 9.308867 12.765355 15.853128 9.603421 11.154332 10 C 3.859816 2.808180 5.634983 1.398009 2.464238 11 C 2.865827 3.000805 6.314435 2.381133 3.825536 12 C 3.637270 2.828351 6.319321 2.397056 1.449137 13 C 5.001344 2.336992 4.130614 2.405311 2.864783 14 C 3.929888 4.038580 6.378993 2.827236 5.018043 15 C 1.767578 4.027763 7.775958 2.986470 4.286662 16 C 5.190656 1.353794 3.583673 3.697583 3.385387 17 C 6.255054 3.592647 3.607281 2.762994 3.627199 18 C 2.535463 6.123902 9.897505 4.309837 5.610465 19 C 6.491498 2.349084 2.338495 4.846562 4.423888 20 C 7.386854 4.098102 2.354447 4.148350 4.606806 21 C 5.892850 3.677433 5.985176 4.209160 1.347120 22 C 1.704518 5.888451 10.081968 5.056110 5.808217 23 C 7.471405 3.598998 1.329466 5.001156 4.927943 24 C 3.955179 7.497098 11.064476 5.117517 6.572607 25 C 7.057413 5.243217 6.482207 4.076245 2.091989 26 C 4.605519 8.509954 12.312387 6.429472 7.589605 27 C 4.988810 8.004845 11.092656 4.944424 6.793252 28 C 6.001644 9.823464 13.470535 7.408108 8.662762 29 C 6.293490 9.376772 12.347867 6.144222 7.962075 30 C 6.724992 10.211004 13.486703 7.286005 8.829701 31 C 8.149569 11.615662 14.778237 8.539992 10.092458 32 H 2.832206 2.237991 5.987174 3.293574 4.075103 33 H 3.211973 3.748519 7.375641 2.561347 2.087717 34 H 3.383634 2.165981 6.271207 3.352320 2.056021 35 H 4.373685 4.891609 6.958836 2.547851 5.197530 36 H 4.815804 3.902562 5.466210 3.127150 5.180583 37 H 3.829567 4.541006 7.063848 3.853764 5.919897 38 H 5.173803 4.530384 6.398831 0.970068 2.464691 39 H 6.497436 4.474250 4.482591 2.383256 3.867674 40 H 6.883030 2.601962 2.597602 5.812953 5.116906 41 H 8.346272 5.180204 2.599641 4.776834 5.410725 42 H 5.740403 3.275351 6.007931 4.845408 2.117658 43 H 2.435261 6.706532 11.043760 6.094689 6.621847 44 H 8.004049 6.249573 6.970570 4.684338 3.131045 45 H 4.251547 8.382802 12.451492 6.835028 7.698709 46 H 4.966044 7.451117 10.215571 4.091092 6.245773 47 H 6.675407 10.645288 14.435113 8.420122 9.511454 48 H 7.140097 9.911718 12.536302 6.372646 8.362089 6 7 8 9 10 6 N 0.000000 7 N 5.132577 0.000000 8 N 6.985419 2.261117 0.000000 9 N 7.665245 10.845289 12.839641 0.000000 10 C 3.197481 2.994599 4.499716 10.436973 0.000000 11 C 2.475006 4.481260 5.930901 10.102268 1.559444 12 C 3.569308 2.450674 3.619278 10.476684 1.539734 13 C 4.608672 3.383748 4.357351 11.861612 1.504396 14 C 2.961643 5.425863 7.029885 10.146922 2.557708 15 C 1.298287 4.919752 6.492271 8.904917 2.540071 16 C 5.438320 4.223642 4.567651 12.920755 2.523095 17 C 5.449055 3.680327 4.693241 12.300899 2.535923 18 C 1.380503 5.990642 7.744475 6.858017 4.392374 19 C 6.772124 5.138370 5.086894 14.236660 3.821827 20 C 6.775383 4.680499 5.193871 13.659422 3.819419 21 C 6.037814 2.179157 1.324734 12.347776 3.581617 22 C 2.319055 6.447236 7.897886 7.701551 4.772486 23 C 7.333732 5.311609 5.365100 14.558841 4.305542 24 C 2.464039 6.721544 8.612579 5.399985 5.508124 25 C 6.441664 1.324076 1.356687 11.918841 4.134256 26 C 3.721731 7.791674 9.557010 4.836323 6.731840 27 C 2.877413 6.684300 8.763168 4.852263 5.662676 28 C 4.891543 8.710880 10.545815 3.498279 7.880889 29 C 4.268378 7.722356 9.821070 3.526693 6.973342 30 C 5.109494 8.681219 10.668172 2.598100 7.985413 31 C 6.513069 9.844987 11.841401 1.165524 9.324604 32 H 3.331772 4.968403 6.046427 10.994358 2.136820 33 H 2.945969 2.783147 4.207889 9.489033 2.139176 34 H 4.063403 3.309191 3.896922 11.148883 2.198645 35 H 2.707339 5.356538 7.209700 9.363234 2.838806 36 H 4.002663 5.554262 6.993070 11.112937 2.787322 37 H 3.197307 6.424840 7.974179 10.177254 3.501766 38 H 3.728368 2.002370 4.142596 9.765831 1.935342 39 H 5.256242 3.582528 4.986294 11.644735 2.733905 40 H 7.499284 5.960881 5.612771 15.056033 4.681287 41 H 7.521879 5.266219 5.795265 14.096473 4.692736 42 H 6.337359 3.200375 2.156728 12.892910 3.952380 43 H 3.362493 7.289007 8.623364 7.611763 5.790700 44 H 7.162917 2.104277 2.149323 12.131483 4.974610 45 H 4.026345 8.066108 9.654616 5.652760 6.927170 46 H 2.516559 6.055017 8.215450 5.675853 4.948113 47 H 5.848635 9.601519 11.348193 3.464148 8.830932 48 H 4.912080 7.968256 10.136483 3.504403 7.360528 11 12 13 14 15 11 C 0.000000 12 C 2.535951 0.000000 13 C 2.496474 2.487264 0.000000 14 C 1.515633 3.893114 3.076021 0.000000 15 C 1.502024 2.888498 3.831552 2.456609 0.000000 16 C 3.102233 3.021264 1.377109 3.803024 4.420258 17 C 3.552548 3.618315 1.399350 3.649184 4.892711 18 C 3.658921 4.407129 5.839435 4.232743 2.213821 19 C 4.382178 4.327235 2.443106 4.828052 5.758998 20 C 4.711373 4.765287 2.437888 4.696007 6.132158 21 C 4.871022 2.520218 3.569227 6.098408 5.400896 22 C 3.911776 4.525897 6.136297 4.731291 2.434902 23 C 5.032560 5.035571 2.801161 5.187726 6.481837 24 C 4.927721 5.535369 6.979679 5.293568 3.578542 25 C 5.653408 3.493157 4.181906 6.600892 6.168283 26 C 6.116275 6.574418 8.215279 6.560558 4.676572 27 C 5.261776 5.907363 7.080277 5.366330 4.164375 28 C 7.348221 7.754260 9.368054 7.675628 5.960141 29 C 6.637930 7.185028 8.373473 6.664526 5.553820 30 C 7.570943 8.021602 9.437940 7.719174 6.325319 31 C 8.960033 9.363844 10.761161 9.043422 7.745168 32 H 1.099805 2.795932 2.595262 2.143283 2.122703 33 H 2.775956 1.092091 3.415217 4.116826 2.544352 34 H 2.761252 1.093453 2.800897 4.224352 3.115023 35 H 2.152504 4.180686 3.553249 1.091088 2.704156 36 H 2.164841 4.246184 2.733617 1.093893 3.421621 37 H 2.147802 4.678853 4.015866 1.095269 2.682884 38 H 3.215708 2.422334 2.726504 3.786652 3.718577 39 H 3.776489 3.895894 2.145018 3.685077 4.957510 40 H 5.087424 5.002324 3.417553 5.597597 6.391196 41 H 5.598218 5.680062 3.421187 5.406119 6.995333 42 H 5.009700 2.817309 3.856775 6.322423 5.529029 43 H 4.949864 5.397889 7.139411 5.777180 3.496140 44 H 6.511754 4.479792 4.983648 7.332302 7.019910 45 H 6.229043 6.625911 8.389281 6.819186 4.732895 46 H 4.642565 5.402155 6.291051 4.603258 3.792932 47 H 8.272263 8.610184 10.324268 8.650355 6.840739 48 H 7.134255 7.691175 8.684544 7.013965 6.209761 16 17 18 19 20 16 C 0.000000 17 C 2.356793 0.000000 18 C 6.555524 6.763004 0.000000 19 C 1.386227 2.777376 7.917992 0.000000 20 C 2.744317 1.386630 8.090601 2.418695 0.000000 21 C 3.654064 4.267392 6.775501 4.399452 4.924403 22 C 6.586302 7.251521 1.368070 7.938886 8.508829 23 C 2.367938 2.391389 8.584163 1.384741 1.391429 24 C 7.829943 7.751060 1.458248 9.187055 9.114328 25 C 4.788899 4.302341 7.257160 5.439681 4.995859 26 C 8.977105 9.059951 2.464143 10.349881 10.420513 27 C 8.111510 7.618597 2.481125 9.420402 8.984260 28 C 10.217317 10.107939 3.757710 11.584869 11.483210 29 C 9.450693 8.819978 3.758717 10.746940 10.178583 30 C 10.428974 10.001076 4.260074 11.764472 11.373982 31 C 11.794839 11.249027 5.692678 13.118926 12.614972 32 H 2.667419 3.819784 4.321702 3.885188 4.762722 33 H 4.053257 4.464661 3.567764 5.389704 5.706375 34 H 2.816030 4.107896 4.763802 4.083778 5.076525 35 H 4.541243 3.878625 4.017518 5.575221 5.027688 36 H 3.378743 3.038865 5.302377 4.162064 3.873062 37 H 4.515467 4.653293 4.257340 5.481380 5.591368 38 H 3.992522 2.919556 4.839849 5.066013 4.238882 39 H 3.343369 1.083638 6.587529 3.860915 2.133245 40 H 2.158195 3.858676 8.564624 1.081330 3.402056 41 H 3.826434 2.157684 8.864162 3.393374 1.082154 42 H 3.566137 4.746130 7.000292 4.243346 5.289626 43 H 7.509767 8.290667 2.214257 8.850675 9.535538 44 H 5.678659 4.853664 7.979519 6.222517 5.450633 45 H 9.003829 9.362292 2.651173 10.377599 10.695076 46 H 7.405601 6.705863 2.684644 8.666031 8.055689 47 H 11.117962 11.113951 4.627477 12.493929 12.487819 48 H 9.849239 8.967676 4.631779 11.093851 10.294778 21 22 23 24 25 21 C 0.000000 22 C 6.801556 0.000000 23 C 4.967967 8.794599 0.000000 24 C 7.779207 2.501592 9.745402 0.000000 25 C 2.074161 7.636887 5.512911 7.971908 0.000000 26 C 8.712261 2.925597 10.991110 1.388822 8.985098 27 C 8.079093 3.752616 9.789675 1.389156 7.934721 28 C 9.803831 4.325477 12.147852 2.428037 9.872396 29 C 9.235061 4.918166 11.055088 2.417643 8.914278 30 C 10.041894 5.150772 12.176827 2.801938 9.841762 31 C 11.295430 6.554355 13.476847 4.234570 10.955958 32 H 4.880805 4.246426 4.771561 5.698254 6.009543 33 H 3.210730 3.742148 6.076938 4.604266 3.923643 34 H 2.611455 4.570441 5.048803 6.028086 4.126353 35 H 6.399573 4.810977 5.759006 4.832432 6.584526 36 H 6.140023 5.765630 4.351759 6.355095 6.607472 37 H 6.963507 4.613863 5.941859 5.325098 7.611851 38 H 3.721706 5.577496 5.140053 5.536301 3.232271 39 H 4.699847 7.266275 3.370769 7.407707 4.302746 40 H 4.890632 8.434123 2.152263 9.895297 6.167246 41 H 5.721642 9.385116 2.145893 9.794494 5.474933 42 H 1.080319 6.819996 5.056024 8.118661 3.136397 43 H 7.526358 1.081152 9.768148 2.897359 8.425153 44 H 3.120703 8.469905 6.099501 8.559341 1.081361 45 H 8.725508 2.560305 11.139174 2.130932 9.226295 46 H 7.573501 4.051428 8.930998 2.136088 7.324617 47 H 10.597153 4.971393 13.110652 3.409624 10.726413 48 H 9.655540 5.870281 11.273508 3.397291 9.124952 26 27 28 29 30 26 C 0.000000 27 C 2.392646 0.000000 28 C 1.399894 2.783227 0.000000 29 C 2.773710 1.391027 2.412656 0.000000 30 C 2.409951 2.417130 1.389157 1.401021 0.000000 31 C 3.722240 3.729949 2.442542 2.459132 1.432641 32 H 6.773503 6.195172 8.075977 7.583491 8.428210 33 H 5.581050 5.041085 6.736785 6.285633 7.041467 34 H 6.955966 6.592025 8.220540 7.904517 8.639762 35 H 6.169851 4.652563 7.154808 5.874932 7.028172 36 H 7.639762 6.350291 8.738796 7.617446 8.727927 37 H 6.488433 5.523562 7.619233 6.798473 7.751815 38 H 6.793354 5.309732 7.703372 6.414832 7.539709 39 H 8.753721 7.094600 9.695136 8.207385 9.452793 40 H 10.994868 10.235069 12.275616 11.585559 12.544661 41 H 11.132096 9.533729 12.125208 10.656329 11.909166 42 H 8.980779 8.574150 10.150324 9.783026 10.516273 43 H 2.788242 4.270891 4.123711 5.241543 5.183125 44 H 9.574795 8.379139 10.354581 9.246930 10.205997 45 H 1.083473 3.368508 2.160512 3.857092 3.394978 46 H 3.372518 1.085816 3.869019 2.154218 3.404502 47 H 2.164580 3.864885 1.081664 3.391633 2.140369 48 H 3.852348 2.152845 3.385155 1.078660 2.145799 31 32 33 34 35 31 C 0.000000 32 H 9.839784 0.000000 33 H 8.378242 3.234572 0.000000 34 H 10.016524 2.587060 1.783533 0.000000 35 H 8.292918 3.054280 4.229873 4.739325 0.000000 36 H 10.026788 2.494693 4.701859 4.538394 1.776797 37 H 9.075380 2.464720 4.810541 4.848812 1.775172 38 H 8.737665 4.028415 2.586016 3.480065 3.492065 39 H 10.634060 4.312830 4.547320 4.608516 3.598704 40 H 13.923273 4.405304 6.056935 4.549774 6.438906 41 H 13.091855 5.743479 6.568490 6.081968 5.595881 42 H 11.813656 4.788598 3.547071 2.459037 6.780274 43 H 6.509224 5.186814 4.575319 5.348135 5.869077 44 H 11.230002 6.949521 4.824893 5.181825 7.201714 45 H 4.599901 6.731394 5.645999 6.843369 6.593167 46 H 4.610366 5.658731 4.664787 6.177001 3.779018 47 H 2.653515 8.937000 7.572516 9.008937 8.177656 48 H 2.670022 8.141768 6.856117 8.498823 6.113073 36 37 38 39 40 36 H 0.000000 37 H 1.775516 0.000000 38 H 4.004391 4.818575 0.000000 39 H 3.196735 4.746073 2.467920 0.000000 40 H 4.962206 6.118688 6.038771 4.942227 0.000000 41 H 4.536317 6.302868 4.794891 2.474127 4.289289 42 H 6.360466 7.078339 4.521172 5.349422 4.511990 43 H 6.808260 5.582150 6.562180 8.324665 9.278742 44 H 7.302326 8.377887 3.762787 4.687782 6.982960 45 H 7.903455 6.671394 7.215915 9.173841 10.931857 46 H 5.513968 4.888803 4.495384 6.120370 9.534742 47 H 9.725408 8.542323 8.696744 10.731112 13.144189 48 H 7.883772 7.215049 6.592823 8.248894 11.989179 41 42 43 44 45 41 H 0.000000 42 H 6.178459 0.000000 43 H 10.430121 7.475788 0.000000 44 H 5.739166 4.156751 9.258250 0.000000 45 H 11.480777 8.869230 2.050604 9.898299 0.000000 46 H 8.551976 8.130384 4.780752 7.741932 4.256346 47 H 13.154229 10.895163 4.553358 11.214901 2.503532 48 H 10.670079 10.288802 6.270279 9.348967 4.935748 46 47 48 46 H 0.000000 47 H 4.950681 0.000000 48 H 2.492026 4.275160 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2829110 0.0624310 0.0598435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.8699259199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.007963 0.007118 0.007352 Rot= 0.999999 -0.001381 -0.000142 0.000613 Ang= -0.17 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3175 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3112 584. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.74608102 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005486983 0.001059471 -0.008945259 2 9 -0.007228586 -0.002743164 0.001555259 3 9 -0.006542848 -0.000962673 -0.001546537 4 8 0.002471068 -0.001512152 -0.004953493 5 7 -0.010543912 0.008672006 0.010701456 6 7 0.003598148 0.001308851 0.006565256 7 7 0.004850948 0.001084707 -0.011139881 8 7 0.008479243 -0.007605022 -0.001888146 9 7 -0.006765127 -0.001786631 0.002144776 10 6 0.008118936 -0.001309163 0.004351250 11 6 -0.001791673 0.000114381 0.010388190 12 6 0.003151428 0.002822114 0.000502746 13 6 -0.005139904 0.001706591 -0.016998803 14 6 -0.001082318 -0.004166094 -0.005998304 15 6 0.001297383 -0.000730276 0.004389177 16 6 -0.006643120 -0.003449449 0.009773457 17 6 0.001208703 -0.000244863 -0.000328883 18 6 -0.005145111 -0.001691466 -0.002078902 19 6 -0.000411879 -0.000274793 0.001366299 20 6 -0.004990840 -0.001500895 0.001621525 21 6 -0.001717000 -0.006024193 0.005285009 22 6 -0.000699800 -0.000731914 0.004538465 23 6 0.011251817 0.002560228 -0.000807710 24 6 -0.001379495 -0.001069343 0.001998933 25 6 0.000835140 0.000868943 -0.000022049 26 6 0.019280548 0.004706621 0.001254881 27 6 0.003489949 0.003005663 -0.014334276 28 6 -0.012135465 -0.005610560 0.013859133 29 6 -0.004533462 -0.001587634 0.002969890 30 6 0.001334039 0.002106179 -0.008858435 31 6 0.004189154 0.001096602 -0.001372341 32 1 0.004265612 0.000808134 -0.001803384 33 1 0.000125248 0.002985666 0.001034708 34 1 0.002258807 0.001321538 -0.003063731 35 1 -0.000097328 -0.000348511 -0.000348441 36 1 0.000204258 -0.000039487 0.000163528 37 1 -0.000771098 0.000983678 -0.001032192 38 1 -0.002442672 0.003858595 0.000354369 39 1 0.001798638 0.000466211 0.001100726 40 1 -0.000113446 -0.000523087 0.001946186 41 1 -0.000569389 0.000253297 -0.001452615 42 1 -0.001842829 0.001248359 0.001178872 43 1 -0.000973119 -0.000369632 -0.000289260 44 1 0.000556759 -0.000294078 -0.000473203 45 1 0.005493226 0.000774754 0.000641420 46 1 0.001135094 0.000381906 -0.000251529 47 1 0.000656178 -0.000386509 0.002767475 48 1 -0.001002924 0.000767094 -0.004465613 ------------------------------------------------------------------- Cartesian Forces: Max 0.019280548 RMS 0.004780659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019447157 RMS 0.003863586 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 -- RFO/linear search Update second derivatives 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 25 26 27 28 23 ITU= 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00022 0.00033 0.00314 0.00397 Eigenvalues --- 0.00755 0.00863 0.01013 0.01239 0.01414 Eigenvalues --- 0.01527 0.01745 0.01791 0.01981 0.02030 Eigenvalues --- 0.02039 0.02075 0.02129 0.02140 0.02176 Eigenvalues --- 0.02177 0.02190 0.02196 0.02204 0.02217 Eigenvalues --- 0.02225 0.02242 0.02259 0.02274 0.02284 Eigenvalues --- 0.02303 0.02499 0.02516 0.02541 0.02927 Eigenvalues --- 0.03891 0.04846 0.04935 0.05349 0.05589 Eigenvalues --- 0.05621 0.05726 0.05981 0.06079 0.06808 Eigenvalues --- 0.06952 0.07943 0.08296 0.09318 0.12025 Eigenvalues --- 0.13159 0.14752 0.15323 0.15626 0.15817 Eigenvalues --- 0.15989 0.15997 0.16001 0.16003 0.16015 Eigenvalues --- 0.16030 0.16070 0.16206 0.16387 0.16657 Eigenvalues --- 0.17147 0.18272 0.18657 0.20687 0.21844 Eigenvalues --- 0.22138 0.22679 0.22820 0.23473 0.23684 Eigenvalues --- 0.23849 0.24258 0.24734 0.24853 0.24992 Eigenvalues --- 0.25092 0.25118 0.25432 0.25882 0.25926 Eigenvalues --- 0.27650 0.28100 0.28975 0.29495 0.31248 Eigenvalues --- 0.31938 0.32777 0.33797 0.34240 0.34439 Eigenvalues --- 0.34486 0.34581 0.34746 0.34920 0.35305 Eigenvalues --- 0.35352 0.35404 0.35469 0.35495 0.35559 Eigenvalues --- 0.35585 0.35635 0.35870 0.35911 0.36538 Eigenvalues --- 0.38254 0.41273 0.41878 0.42194 0.42476 Eigenvalues --- 0.43189 0.44336 0.44379 0.45178 0.46251 Eigenvalues --- 0.46607 0.47417 0.47542 0.47693 0.48222 Eigenvalues --- 0.48641 0.49046 0.49431 0.51647 0.52930 Eigenvalues --- 0.54189 0.54930 0.57587 0.61162 0.63818 Eigenvalues --- 0.68685 0.85076 1.28575 RFO step: Lambda=-9.67958328D-06 EMin= 2.48984266D-06 Quartic linear search produced a step of -0.99760. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.14173451 RMS(Int)= 0.00413685 Iteration 2 RMS(Cart)= 0.00933933 RMS(Int)= 0.00018977 Iteration 3 RMS(Cart)= 0.00003920 RMS(Int)= 0.00018907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34024 -0.00853 -0.03900 0.02432 -0.01469 3.32555 R2 3.22107 0.00383 0.01128 -0.00466 0.00664 3.22772 R3 2.55830 -0.00057 -0.00663 0.00704 0.00041 2.55871 R4 2.51233 0.00679 0.01864 -0.01087 0.00777 2.52010 R5 2.64185 0.00446 0.01227 -0.01474 -0.00247 2.63938 R6 1.83316 0.00420 0.01231 -0.00495 0.00737 1.84053 R7 2.53164 0.00806 0.01869 -0.00598 0.01256 2.54419 R8 2.73847 -0.00276 -0.00181 -0.00795 -0.00975 2.72872 R9 2.54569 -0.00471 -0.01196 0.00886 -0.00319 2.54249 R10 2.45341 -0.00009 0.00031 -0.00269 -0.00240 2.45101 R11 2.60877 -0.00216 -0.00753 0.00830 0.00076 2.60954 R12 2.50214 -0.00441 -0.00249 -0.00128 -0.00374 2.49840 R13 2.50338 -0.00358 -0.00205 -0.00294 -0.00491 2.49847 R14 2.56377 0.00074 -0.00777 0.00868 0.00106 2.56483 R15 2.20252 -0.00730 -0.00537 0.00368 -0.00169 2.20083 R16 2.94692 0.00298 0.00087 0.01280 0.01367 2.96059 R17 2.90967 0.00536 0.01144 0.00399 0.01543 2.92510 R18 2.84290 0.01828 0.05485 0.00105 0.05591 2.89880 R19 2.86413 0.00772 0.02638 -0.00165 0.02473 2.88886 R20 2.83841 0.00251 0.00505 -0.00103 0.00401 2.84243 R21 2.07833 -0.00414 -0.01036 -0.00420 -0.01457 2.06376 R22 2.06375 0.00082 0.00183 -0.00054 0.00128 2.06504 R23 2.06633 -0.00395 -0.00661 -0.00391 -0.01052 2.05580 R24 2.60236 0.01945 0.03414 -0.00712 0.02702 2.62938 R25 2.64439 -0.00033 -0.00583 0.01120 0.00539 2.64978 R26 2.06186 0.00005 -0.00014 0.00181 0.00167 2.06353 R27 2.06716 -0.00025 -0.00169 -0.00190 -0.00359 2.06357 R28 2.06976 -0.00146 -0.00424 -0.00089 -0.00513 2.06463 R29 2.61959 -0.00125 -0.00302 -0.00183 -0.00487 2.61472 R30 2.62035 0.00247 0.00859 -0.00650 0.00211 2.62247 R31 2.04778 0.00046 0.00099 -0.00079 0.00020 2.04798 R32 2.58528 0.00469 0.00925 -0.00200 0.00726 2.59253 R33 2.75569 0.01066 0.02151 0.00262 0.02413 2.77981 R34 2.61678 0.00102 0.00335 0.00239 0.00572 2.62250 R35 2.04342 0.00163 0.00399 0.00066 0.00465 2.04807 R36 2.62942 -0.00288 -0.01090 0.00730 -0.00360 2.62582 R37 2.04497 0.00158 0.00372 0.00172 0.00544 2.05041 R38 2.04151 0.00112 0.00168 -0.00164 0.00004 2.04155 R39 2.04308 -0.00085 -0.00097 -0.00013 -0.00110 2.04198 R40 2.62449 0.01459 0.02665 0.00453 0.03118 2.65568 R41 2.62512 0.01259 0.02500 0.00471 0.02971 2.65483 R42 2.04348 0.00008 0.00022 -0.00111 -0.00089 2.04258 R43 2.64542 -0.01360 -0.02930 0.00275 -0.02654 2.61888 R44 2.04747 -0.00016 0.00266 -0.00489 -0.00223 2.04524 R45 2.62866 -0.00669 -0.01084 -0.00301 -0.01385 2.61481 R46 2.05190 -0.00078 -0.00325 -0.00103 -0.00428 2.04761 R47 2.62513 0.01150 0.02504 0.00155 0.02660 2.65172 R48 2.04405 0.00216 0.00574 -0.00159 0.00415 2.04820 R49 2.64755 0.00136 0.00037 0.00347 0.00384 2.65139 R50 2.03837 0.00439 0.01169 -0.00108 0.01061 2.04898 R51 2.70730 -0.00276 -0.00822 -0.00487 -0.01310 2.69420 A1 1.55404 0.00237 0.00975 -0.00469 0.00503 1.55906 A2 1.88958 -0.00283 -0.02036 0.00062 -0.01974 1.86985 A3 2.14563 -0.01118 -0.04787 -0.00115 -0.04886 2.09677 A4 1.89192 0.00797 0.01903 0.00327 0.02127 1.91318 A5 2.24480 0.00320 0.02900 -0.00406 0.02490 2.26970 A6 1.94482 0.00542 0.01077 0.00346 0.01411 1.95893 A7 1.80650 -0.00555 -0.01288 -0.00459 -0.01839 1.78811 A8 1.76867 0.00840 0.02286 -0.00778 0.01471 1.78338 A9 1.86959 0.00193 0.00415 -0.00096 0.00315 1.87274 A10 1.90709 -0.00227 -0.00210 -0.00173 -0.00379 1.90331 A11 1.95276 -0.00347 -0.02116 0.00261 -0.01856 1.93421 A12 1.91675 -0.00069 0.00281 -0.00880 -0.00600 1.91075 A13 1.90460 -0.00042 0.00410 -0.00271 0.00141 1.90601 A14 1.91252 0.00484 0.01209 0.01099 0.02315 1.93567 A15 1.96438 -0.00475 -0.02257 0.00725 -0.01526 1.94912 A16 1.95687 0.00173 0.01293 -0.00110 0.01176 1.96863 A17 1.84371 0.00175 0.01161 -0.01511 -0.00347 1.84024 A18 1.90227 0.00313 0.01814 -0.01134 0.00674 1.90901 A19 1.90291 0.00049 -0.00266 0.00854 0.00576 1.90866 A20 1.89109 -0.00243 -0.01841 0.01268 -0.00571 1.88538 A21 1.93790 -0.00127 0.00646 -0.00914 -0.00269 1.93521 A22 1.91427 -0.00244 -0.02109 0.00050 -0.02050 1.89377 A23 1.86916 0.00151 0.00839 0.00539 0.01379 1.88295 A24 1.87665 0.00256 0.01975 -0.00602 0.01362 1.89027 A25 1.95676 0.00008 -0.01102 0.00765 -0.00340 1.95337 A26 1.90912 -0.00058 -0.00345 0.00171 -0.00174 1.90738 A27 2.13235 0.01176 0.01439 0.01258 0.02695 2.15930 A28 2.12325 -0.00894 -0.01671 -0.00451 -0.02123 2.10203 A29 2.02757 -0.00281 0.00234 -0.00807 -0.00571 2.02186 A30 1.92452 0.00063 0.00086 0.00399 0.00487 1.92939 A31 1.93876 -0.00034 -0.00813 0.00346 -0.00467 1.93409 A32 1.91371 0.00088 0.00631 -0.00566 0.00064 1.91435 A33 1.89921 -0.00024 0.00030 0.00061 0.00093 1.90014 A34 1.89490 -0.00053 0.00154 -0.00136 0.00019 1.89509 A35 1.89188 -0.00043 -0.00077 -0.00120 -0.00199 1.88989 A36 1.98446 -0.00161 -0.00187 -0.00349 -0.00543 1.97904 A37 2.13347 -0.00386 -0.02457 0.00685 -0.01767 2.11580 A38 2.16517 0.00547 0.02622 -0.00333 0.02294 2.18811 A39 2.05398 0.01132 0.02844 -0.00323 0.02522 2.07920 A40 2.06001 -0.00870 -0.01716 -0.00566 -0.02281 2.03720 A41 2.16919 -0.00261 -0.01128 0.00888 -0.00241 2.16677 A42 2.13109 0.00172 0.00288 0.00221 0.00512 2.13621 A43 2.07631 -0.00299 -0.01972 -0.00070 -0.02044 2.05587 A44 2.07571 0.00127 0.01688 -0.00147 0.01538 2.09110 A45 2.00838 -0.00438 -0.00786 -0.00466 -0.01257 1.99581 A46 2.10190 -0.00751 -0.02460 -0.00078 -0.02535 2.07654 A47 2.17291 0.01189 0.03246 0.00544 0.03792 2.21083 A48 2.04938 0.00042 -0.00077 0.00021 -0.00060 2.04878 A49 2.12077 -0.00142 -0.01029 0.00514 -0.00513 2.11564 A50 2.11304 0.00100 0.01107 -0.00536 0.00572 2.11876 A51 2.07373 0.00006 -0.00724 0.00330 -0.00393 2.06980 A52 2.11813 -0.00002 0.00339 0.00190 0.00529 2.12341 A53 2.09132 -0.00004 0.00386 -0.00521 -0.00136 2.08997 A54 1.95031 -0.00905 -0.02351 0.00186 -0.02258 1.92772 A55 2.11328 0.00683 0.03062 -0.01467 0.01568 2.12896 A56 2.21959 0.00223 -0.00713 0.01301 0.00564 2.22523 A57 1.93278 -0.00178 -0.01052 0.00971 -0.00088 1.93190 A58 2.09859 0.00024 0.00775 -0.01019 -0.00249 2.09610 A59 2.25181 0.00154 0.00277 0.00052 0.00324 2.25505 A60 2.07649 -0.00140 -0.00754 0.00538 -0.00215 2.07433 A61 2.09128 -0.00182 -0.00652 0.00114 -0.00536 2.08591 A62 2.11542 0.00323 0.01406 -0.00652 0.00752 2.12294 A63 2.09196 0.01127 0.03328 0.00284 0.03612 2.12807 A64 2.11562 -0.00962 -0.03025 -0.00457 -0.03482 2.08080 A65 2.07561 -0.00165 -0.00303 0.00173 -0.00129 2.07431 A66 2.00729 -0.00176 -0.00545 0.00810 0.00215 2.00944 A67 2.12436 0.00008 -0.00137 -0.00541 -0.00681 2.11755 A68 2.15148 0.00168 0.00686 -0.00239 0.00444 2.15592 A69 2.11310 -0.00112 -0.00359 -0.00135 -0.00492 2.10818 A70 2.06902 0.00627 0.03305 0.00412 0.03718 2.10620 A71 2.10105 -0.00515 -0.02944 -0.00281 -0.03225 2.06880 A72 2.10878 0.00045 0.00161 0.00218 0.00378 2.11256 A73 2.07375 0.00074 -0.00015 -0.00158 -0.00173 2.07202 A74 2.10064 -0.00119 -0.00144 -0.00060 -0.00204 2.09860 A75 2.08661 0.00068 0.00439 -0.00540 -0.00101 2.08561 A76 2.11029 -0.00227 -0.01151 0.00097 -0.01056 2.09973 A77 2.08628 0.00159 0.00713 0.00445 0.01156 2.09784 A78 2.09316 -0.00122 -0.00307 -0.00681 -0.00988 2.08328 A79 2.10824 -0.00090 -0.00820 0.00455 -0.00365 2.10459 A80 2.08178 0.00212 0.01127 0.00226 0.01353 2.09531 A81 2.08908 0.00287 0.00372 0.00962 0.01334 2.10242 A82 2.09255 -0.00056 0.00205 -0.00753 -0.00548 2.08707 A83 2.10156 -0.00231 -0.00577 -0.00209 -0.00786 2.09370 A84 3.12753 0.00105 0.01389 0.01275 0.02664 3.15418 A85 3.14423 -0.00014 -0.00281 0.00984 0.00703 3.15126 D1 0.01802 -0.00055 -0.01117 -0.00790 -0.01900 -0.00098 D2 -3.13667 -0.00067 -0.02287 -0.00538 -0.02826 3.11826 D3 -0.00520 0.00013 0.00128 -0.00029 0.00095 -0.00425 D4 3.13433 0.00034 0.00412 0.01519 0.01918 -3.12968 D5 -2.81508 -0.00068 0.00499 0.07326 0.07826 -2.73683 D6 -0.73959 -0.00164 0.00956 0.06128 0.07085 -0.66875 D7 1.38156 0.00063 0.00960 0.07568 0.08526 1.46682 D8 3.08926 0.00067 0.01663 0.02072 0.03873 3.12799 D9 -0.01188 0.00079 0.01180 0.06764 0.07975 0.06787 D10 -0.97420 -0.00009 -0.01041 -0.04229 -0.05301 -1.02721 D11 1.09741 0.00075 0.00450 -0.05507 -0.05074 1.04668 D12 -3.11571 -0.00041 -0.00629 -0.04966 -0.05622 3.11126 D13 2.11826 -0.00024 -0.00529 -0.09908 -0.10418 2.01408 D14 -2.09331 0.00060 0.00962 -0.11186 -0.10191 -2.19522 D15 -0.02325 -0.00055 -0.00118 -0.10644 -0.10738 -0.13064 D16 0.00763 -0.00084 -0.01265 -0.06875 -0.08163 -0.07401 D17 -3.13834 -0.00030 -0.00106 -0.02514 -0.02678 3.11807 D18 -3.09051 -0.00028 -0.01575 -0.01846 -0.03302 -3.12353 D19 0.04671 0.00026 -0.00416 0.02515 0.02184 0.06855 D20 -0.02522 0.00068 0.01751 0.01359 0.03116 0.00594 D21 3.12974 0.00089 0.03031 0.01094 0.04123 -3.11221 D22 0.02157 -0.00063 -0.01690 -0.01410 -0.03104 -0.00947 D23 -3.12218 -0.00052 -0.01425 -0.01246 -0.02682 3.13418 D24 0.01297 -0.00064 -0.00775 -0.04841 -0.05547 -0.04250 D25 -3.13975 -0.00026 -0.00137 -0.01883 -0.02006 3.12337 D26 0.00019 0.00047 0.00742 0.03645 0.04375 0.04394 D27 -3.13670 -0.00013 -0.00486 -0.01033 -0.01493 3.13156 D28 -0.00842 0.00006 0.00030 0.00858 0.00866 0.00024 D29 -3.13869 -0.00031 -0.00617 -0.02150 -0.02754 3.11695 D30 -0.92034 -0.00056 -0.00366 -0.05829 -0.06191 -0.98226 D31 1.23181 0.00130 0.01286 -0.06863 -0.05571 1.17610 D32 -2.99502 0.00035 0.00474 -0.06313 -0.05847 -3.05349 D33 -2.98959 0.00142 -0.00511 -0.05085 -0.05593 -3.04552 D34 -0.83743 0.00328 0.01142 -0.06118 -0.04973 -0.88716 D35 1.21892 0.00233 0.00329 -0.05569 -0.05249 1.16643 D36 1.19686 -0.00382 -0.02431 -0.05728 -0.08155 1.11532 D37 -2.93416 -0.00197 -0.00779 -0.06761 -0.07535 -3.00951 D38 -0.87781 -0.00291 -0.01592 -0.06212 -0.07811 -0.95592 D39 1.18741 -0.00242 -0.02154 -0.00519 -0.02678 1.16063 D40 -0.90673 -0.00030 -0.01201 0.00332 -0.00863 -0.91536 D41 -3.00576 -0.00131 -0.01391 0.00054 -0.01337 -3.01913 D42 -3.04983 -0.00182 -0.01612 -0.01247 -0.02861 -3.07844 D43 1.13922 0.00030 -0.00658 -0.00395 -0.01046 1.12875 D44 -0.95981 -0.00071 -0.00849 -0.00673 -0.01520 -0.97501 D45 -0.95791 0.00024 -0.00165 -0.01442 -0.01614 -0.97405 D46 -3.05205 0.00236 0.00788 -0.00590 0.00201 -3.05004 D47 1.13211 0.00135 0.00598 -0.00868 -0.00273 1.12938 D48 -3.08581 0.00008 -0.01037 -0.02446 -0.03479 -3.12060 D49 0.06288 0.00022 -0.01368 -0.02485 -0.03850 0.02438 D50 1.13155 0.00007 -0.00526 -0.02311 -0.02836 1.10319 D51 -2.00294 0.00021 -0.00857 -0.02350 -0.03206 -2.03501 D52 -0.96779 -0.00177 -0.01880 -0.01737 -0.03622 -1.00401 D53 2.18091 -0.00163 -0.02211 -0.01777 -0.03993 2.14098 D54 1.12499 0.00040 0.00205 0.00843 0.01055 1.13554 D55 -0.98199 0.00051 0.00643 0.00271 0.00922 -0.97277 D56 -3.07268 0.00069 0.00847 0.00569 0.01422 -3.05846 D57 -1.05734 -0.00080 -0.01197 0.01319 0.00120 -1.05613 D58 3.11887 -0.00070 -0.00759 0.00747 -0.00013 3.11875 D59 1.02818 -0.00051 -0.00555 0.01045 0.00487 1.03305 D60 -3.11847 0.00004 0.00136 -0.00046 0.00085 -3.11762 D61 1.05774 0.00015 0.00574 -0.00618 -0.00048 1.05726 D62 -1.03295 0.00033 0.00778 -0.00320 0.00451 -1.02843 D63 1.89643 0.00142 0.02578 -0.00084 0.02505 1.92149 D64 -1.25964 0.00122 0.01233 0.00195 0.01437 -1.24527 D65 -2.20005 -0.00117 0.01946 -0.00067 0.01873 -2.18131 D66 0.92707 -0.00136 0.00600 0.00212 0.00805 0.93512 D67 -0.13150 -0.00020 0.01576 0.01042 0.02616 -0.10534 D68 2.99562 -0.00040 0.00230 0.01321 0.01547 3.01109 D69 0.00714 -0.00041 -0.00902 0.01405 0.00508 0.01222 D70 -3.13756 -0.00000 -0.00503 0.00772 0.00267 -3.13490 D71 -3.14119 -0.00057 -0.00592 0.01443 0.00856 -3.13263 D72 -0.00270 -0.00016 -0.00193 0.00810 0.00615 0.00345 D73 3.13811 0.00010 0.00370 -0.00632 -0.00264 3.13548 D74 0.00950 -0.00019 -0.00099 -0.01087 -0.01184 -0.00234 D75 0.00322 0.00017 0.00055 -0.00677 -0.00620 -0.00298 D76 -3.12539 -0.00012 -0.00414 -0.01132 -0.01540 -3.14079 D77 3.13918 0.00049 0.00537 -0.00899 -0.00356 3.13562 D78 0.00006 0.00036 0.00291 -0.00450 -0.00155 -0.00149 D79 0.00071 0.00004 0.00139 -0.00264 -0.00128 -0.00057 D80 -3.13842 -0.00008 -0.00107 0.00185 0.00073 -3.13769 D81 -0.00177 -0.00007 0.00127 0.00022 0.00150 -0.00027 D82 -3.13963 -0.00012 -0.00119 0.00264 0.00146 -3.13817 D83 3.12684 0.00019 0.00580 0.00478 0.01063 3.13747 D84 -0.01101 0.00013 0.00334 0.00720 0.01058 -0.00043 D85 -0.00770 0.00027 0.00826 0.00808 0.01627 0.00857 D86 3.13619 0.00004 0.00510 -0.00911 -0.00408 3.13211 D87 3.13615 0.00018 0.00546 0.00637 0.01176 -3.13527 D88 -0.00315 -0.00005 0.00230 -0.01082 -0.00858 -0.01173 D89 -3.13402 -0.00011 0.03520 -0.13128 -0.09608 3.05309 D90 0.00656 -0.00007 0.03666 -0.13197 -0.09530 -0.08875 D91 0.00520 -0.00001 0.03813 -0.12949 -0.09137 -0.08617 D92 -3.13741 0.00004 0.03959 -0.13018 -0.09059 3.05519 D93 3.14157 -0.00000 0.00014 -0.00190 -0.00174 3.13983 D94 0.00092 0.00008 0.00059 -0.00452 -0.00391 -0.00299 D95 -0.00248 0.00012 0.00259 -0.00636 -0.00377 -0.00625 D96 3.14006 0.00020 0.00305 -0.00897 -0.00594 3.13412 D97 -3.14103 0.00001 -0.00142 0.00302 0.00160 -3.13943 D98 -0.00039 -0.00008 -0.00189 0.00566 0.00379 0.00340 D99 -0.00312 0.00006 0.00100 0.00065 0.00166 -0.00145 D100 3.13752 -0.00002 0.00054 0.00329 0.00385 3.14137 D101 3.13739 0.00009 0.00610 -0.00865 -0.00253 3.13486 D102 -0.01104 0.00020 0.01612 -0.01590 0.00012 -0.01092 D103 -0.00321 0.00005 0.00467 -0.00797 -0.00329 -0.00649 D104 3.13155 0.00016 0.01469 -0.01522 -0.00064 3.13091 D105 -3.13336 -0.00019 -0.00971 0.00706 -0.00271 -3.13607 D106 0.00203 -0.00001 -0.00221 0.00705 0.00481 0.00684 D107 0.00723 -0.00014 -0.00828 0.00637 -0.00193 0.00529 D108 -3.14057 0.00005 -0.00077 0.00637 0.00559 -3.13498 D109 -0.00350 0.00011 0.00263 0.00394 0.00658 0.00308 D110 3.14111 0.00003 0.00111 -0.00106 0.00011 3.14122 D111 -3.13813 -0.00005 -0.00745 0.01130 0.00372 -3.13441 D112 0.00648 -0.00013 -0.00898 0.00630 -0.00275 0.00373 D113 -0.00454 0.00012 0.00458 -0.00074 0.00384 -0.00069 D114 3.13476 0.00018 0.00754 -0.00091 0.00665 3.14141 D115 -3.13984 -0.00008 -0.00303 -0.00073 -0.00379 3.13956 D116 -0.00054 -0.00002 -0.00007 -0.00090 -0.00098 -0.00152 D117 0.00621 -0.00012 -0.00638 0.00183 -0.00457 0.00164 D118 -3.13490 -0.00013 -0.00644 -0.00150 -0.00795 3.14033 D119 -3.13836 -0.00004 -0.00489 0.00676 0.00185 -3.13650 D120 0.00371 -0.00005 -0.00495 0.00343 -0.00152 0.00219 D121 -0.00228 0.00003 0.00285 -0.00341 -0.00055 -0.00283 D122 3.13883 0.00004 0.00291 -0.00007 0.00284 -3.14151 D123 3.14157 -0.00003 -0.00007 -0.00325 -0.00332 3.13826 D124 -0.00050 -0.00002 -0.00001 0.00009 0.00007 -0.00042 Item Value Threshold Converged? Maximum Force 0.019447 0.000002 NO RMS Force 0.003864 0.000001 NO Maximum Displacement 0.614589 0.000006 NO RMS Displacement 0.146325 0.000004 NO Predicted change in Energy=-9.479673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.793133 -1.658859 2.627416 2 9 0 -3.646928 -1.212120 1.670439 3 9 0 -6.915295 -1.135629 -1.669383 4 8 0 -0.831520 0.356282 -1.129031 5 7 0 -2.181790 2.035987 0.830703 6 7 0 1.543970 -0.992265 0.264507 7 7 0 -1.796343 2.784953 -0.219573 8 7 0 -3.593385 3.711480 0.793586 9 7 0 8.618857 0.803993 -1.854163 10 6 0 -1.561363 -0.175315 -0.063428 11 6 0 -0.886401 -1.532600 0.332400 12 6 0 -1.493227 0.803473 1.133784 13 6 0 -3.015868 -0.436189 -0.475078 14 6 0 -0.804674 -2.490382 -0.856277 15 6 0 0.485288 -1.351090 0.922300 16 6 0 -3.983908 -0.941435 0.387272 17 6 0 -3.442237 -0.170248 -1.784144 18 6 0 2.666914 -0.945557 1.066827 19 6 0 -5.296053 -1.187218 0.023468 20 6 0 -4.745857 -0.397614 -2.202149 21 6 0 -3.282992 2.571904 1.387774 22 6 0 2.438080 -1.271346 2.379699 23 6 0 -5.658285 -0.907761 -1.286721 24 6 0 3.955181 -0.563773 0.468085 25 6 0 -2.652188 3.791921 -0.180994 26 6 0 5.114422 -0.394486 1.244251 27 6 0 4.033308 -0.361781 -0.919999 28 6 0 6.317915 -0.042075 0.654346 29 6 0 5.227236 -0.008309 -1.523495 30 6 0 6.376296 0.151057 -0.734304 31 6 0 7.613135 0.515144 -1.342846 32 1 0 -1.530571 -1.964216 1.101443 33 1 0 -0.442978 1.032293 1.330673 34 1 0 -1.943013 0.381103 2.029768 35 1 0 -0.144858 -2.088207 -1.627835 36 1 0 -1.793344 -2.657216 -1.288882 37 1 0 -0.407983 -3.453419 -0.526318 38 1 0 -0.990038 1.317248 -1.134306 39 1 0 -2.713368 0.223622 -2.482797 40 1 0 -6.012647 -1.578627 0.736133 41 1 0 -5.062202 -0.190420 -3.219150 42 1 0 -3.774872 2.116807 2.235167 43 1 0 3.136214 -1.320095 3.203026 44 1 0 -2.602842 4.599176 -0.898088 45 1 0 5.085591 -0.532924 2.317266 46 1 0 3.136809 -0.486806 -1.515599 47 1 0 7.207121 0.086769 1.260535 48 1 0 5.279159 0.145586 -2.595534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.563937 0.000000 3 F 8.840595 4.673594 0.000000 4 O 4.561928 4.268891 6.287296 0.000000 5 N 5.072497 3.660872 6.222190 2.912935 0.000000 6 N 2.567381 5.382416 8.678689 3.066509 4.834477 7 N 5.878622 4.793057 6.608826 2.767027 1.346328 8 N 7.172518 5.001357 6.371481 4.752020 2.191177 9 N 9.348377 12.920411 15.655867 9.488725 11.197334 10 C 3.871072 2.903590 5.671497 1.396702 2.464600 11 C 2.846731 3.084407 6.364926 2.388864 3.828988 12 C 3.677154 2.998172 6.404427 2.399618 1.443976 13 C 5.062498 2.367181 4.137766 2.413927 2.917602 14 C 3.921803 4.012063 6.311591 2.859828 5.022983 15 C 1.759804 4.201694 7.844225 2.976082 4.312074 16 C 5.324760 1.354010 3.586164 3.731058 3.508462 17 C 6.294139 3.614075 3.606558 2.742672 3.646042 18 C 2.540727 6.348228 9.967031 4.330776 5.696954 19 C 6.639366 2.330825 2.343150 4.862376 4.554043 20 C 7.456263 4.107067 2.352651 4.128193 4.657794 21 C 6.004237 3.811979 6.023756 4.153672 1.345430 22 C 1.708034 6.126490 10.193091 5.064647 5.889061 23 C 7.583232 3.589287 1.333577 4.992027 5.023461 24 C 3.982521 7.723864 11.093378 5.129307 6.674777 25 C 7.033378 5.427498 6.683572 4.002152 2.080411 26 C 4.710130 8.809734 12.399704 6.445956 7.701488 27 C 4.976475 8.149814 11.001469 4.921978 6.887792 28 C 6.085246 10.084619 13.480113 7.379265 8.751824 29 C 6.294096 9.507952 12.195621 6.082520 8.038348 30 C 6.763776 10.397406 13.386423 7.221533 8.901856 31 C 8.185456 11.783562 14.625558 8.448855 10.147799 32 H 2.796683 2.316975 6.112225 3.293691 4.061897 33 H 3.232926 3.926592 7.455945 2.580329 2.069019 34 H 3.464841 2.360255 6.380266 3.348737 2.057525 35 H 4.378508 4.889850 6.837247 2.587632 5.215599 36 H 4.798330 3.779108 5.356715 3.167306 5.164269 37 H 3.822193 4.509980 7.001703 3.880267 5.926336 38 H 5.117369 4.617722 6.435183 0.973966 2.407928 39 H 6.477158 4.492467 4.490589 2.321990 3.813991 40 H 7.064137 2.569802 2.607208 5.836676 5.267812 41 H 8.403785 5.191815 2.594060 4.750384 5.445638 42 H 5.939376 3.378911 5.973785 4.804226 2.125315 43 H 2.436415 6.954963 11.171716 6.108999 6.721039 44 H 7.945113 6.438835 7.216657 4.603592 3.120247 45 H 4.448496 8.782743 12.660090 6.905060 7.850095 46 H 4.902153 7.529675 10.074196 4.075276 6.336964 47 H 6.786370 10.939173 14.474851 8.390614 9.598742 48 H 7.117560 9.985836 12.296502 6.287720 8.424872 6 7 8 9 10 6 N 0.000000 7 N 5.065511 0.000000 8 N 6.985524 2.261482 0.000000 9 N 7.600614 10.727185 12.829767 0.000000 10 C 3.227699 2.973682 4.468865 10.382807 0.000000 11 C 2.490637 4.446789 5.919530 10.029490 1.566677 12 C 3.633852 2.418619 3.603179 10.544292 1.547897 13 C 4.652776 3.453734 4.375636 11.781628 1.533980 14 C 3.002772 5.405364 6.997288 10.032529 2.561391 15 C 1.297018 4.859688 6.502442 8.860479 2.557906 16 C 5.529475 4.363447 4.686920 12.918988 2.580464 17 C 5.452976 3.726937 4.662119 12.100581 2.549231 18 C 1.380907 5.957533 7.807304 6.857021 4.443993 19 C 6.847044 5.299544 5.243033 14.181507 3.870323 20 C 6.782324 4.770636 5.214142 13.423135 3.842466 21 C 6.104472 2.199790 1.322133 12.461528 3.552070 22 C 2.313300 6.414056 7.982661 7.773972 4.813076 23 C 7.367898 5.448811 5.470730 14.390584 4.337936 24 C 2.457435 6.690805 8.681277 5.386418 5.555688 25 C 6.379235 1.322098 1.357250 11.779800 4.116149 26 C 3.750383 7.746631 9.637840 4.828829 6.806186 27 C 2.827962 6.661634 8.814435 4.822754 5.662935 28 C 4.883174 8.636956 10.599171 3.507532 7.913026 29 C 4.210887 7.670279 9.849316 3.503181 6.945845 30 C 5.065194 8.601999 10.696055 2.590269 7.972643 31 C 6.456828 9.744334 11.847657 1.164628 9.288975 32 H 3.331359 4.936631 6.046776 10.927465 2.134956 33 H 3.030430 2.703087 4.170320 9.607922 2.156993 34 H 4.142624 3.295382 3.917050 11.261299 2.199256 35 H 2.763003 5.334631 7.168820 9.231400 2.848335 36 H 4.040141 5.546226 6.938091 10.986967 2.777658 37 H 3.239259 6.398352 7.951396 10.068395 3.505783 38 H 3.702934 1.908146 4.028216 9.649482 1.923782 39 H 5.210661 3.538860 4.865621 11.364478 2.709173 40 H 7.593992 6.142591 5.817333 15.048835 4.735241 41 H 7.511346 5.340050 5.786562 13.784899 4.713245 42 H 6.468378 3.222847 2.157330 13.116807 3.928992 43 H 3.358215 7.272945 8.741261 7.755403 5.835022 44 H 7.057753 2.098148 2.151962 11.884613 4.957529 45 H 4.119211 8.050148 9.780653 5.627800 7.069483 46 H 2.441599 6.059710 8.261565 5.642130 4.927338 47 H 5.850442 9.514898 11.402083 3.494103 8.871746 48 H 4.840059 7.916703 10.145135 3.483779 7.301184 11 12 13 14 15 11 C 0.000000 12 C 2.543166 0.000000 13 C 2.527602 2.538431 0.000000 14 C 1.528717 3.909467 3.042105 0.000000 15 C 1.504147 2.932812 3.879150 2.474939 0.000000 16 C 3.153893 3.131369 1.391410 3.748757 4.519711 17 C 3.587208 3.641576 1.402201 3.633277 4.913724 18 C 3.675602 4.513354 5.910240 4.258725 2.223699 19 C 4.433933 4.433636 2.451904 4.758642 5.853089 20 C 4.754738 4.811513 2.444816 4.660898 6.167348 21 C 4.868718 2.528856 3.548266 6.066676 5.459530 22 C 3.913037 4.616531 6.212310 4.740574 2.437984 23 C 5.077682 5.112228 2.804195 5.123232 6.543684 24 C 4.939428 5.656648 7.035720 5.303016 3.586968 25 C 5.633126 3.464484 4.253900 6.583058 6.124669 26 C 6.175488 6.716274 8.310202 6.621231 4.737893 27 C 5.209881 6.009861 7.063595 5.285932 4.118403 28 C 7.363932 7.871389 9.410124 7.681632 5.983717 29 C 6.568437 7.272190 8.320518 6.556661 5.501913 30 C 7.531224 8.114481 9.414075 7.652347 6.301172 31 C 8.901787 9.441539 10.706716 8.951505 7.708432 32 H 1.092097 2.768130 2.650735 2.153241 2.114640 33 H 2.787804 1.092771 3.469429 4.162068 2.590165 34 H 2.767625 1.087884 2.844862 4.227351 3.181764 35 H 2.168203 4.219769 3.507237 1.091972 2.728299 36 H 2.171603 4.235062 2.662668 1.091993 3.433286 37 H 2.157735 4.696256 3.988404 1.092555 2.704850 38 H 3.206806 2.379369 2.759186 3.822264 3.677804 39 H 3.787804 3.860652 2.134899 3.695200 4.930092 40 H 5.142326 5.124225 3.428248 5.521779 6.504582 41 H 5.643781 5.716068 3.431882 5.385122 7.019502 42 H 5.028117 2.853733 3.799908 6.293274 5.647910 43 H 4.946422 5.497548 7.222040 5.777380 3.497154 44 H 6.485287 4.446021 5.069953 7.314163 6.946655 45 H 6.372106 6.816703 8.569725 6.971244 4.876281 46 H 4.549177 5.488287 6.240248 4.470382 3.704174 47 H 8.305955 8.730738 10.382454 8.678217 6.882215 48 H 7.028743 7.759242 8.581508 6.854660 6.131590 16 17 18 19 20 16 C 0.000000 17 C 2.367105 0.000000 18 C 6.685450 6.786079 0.000000 19 C 1.383650 2.781784 8.034665 0.000000 20 C 2.753436 1.387749 8.120075 2.424780 0.000000 21 C 3.719655 4.195929 6.919314 4.477135 4.883191 22 C 6.732053 7.288905 1.371910 8.085525 8.565378 23 C 2.367895 2.387933 8.651564 1.387769 1.389526 24 C 7.948478 7.742686 1.471015 9.282871 9.103067 25 C 4.949855 4.346614 7.231431 5.641245 5.101051 26 C 9.154954 9.079531 2.515046 10.511742 10.445228 27 C 8.143753 7.527763 2.480989 9.413206 8.872369 28 C 10.344455 10.060976 3.783680 11.687327 11.432106 29 C 9.453408 8.674902 3.760778 10.701519 10.003735 30 C 10.477848 9.879727 4.266867 11.773229 11.232004 31 C 11.815512 11.085385 5.692563 13.092439 12.422408 32 H 2.752270 3.898642 4.319461 3.993071 4.868884 33 H 4.162186 4.488179 3.694987 5.494301 5.748064 34 H 2.934647 4.134923 4.892720 4.210433 5.135315 35 H 4.484869 3.817815 4.058683 5.483921 4.935295 36 H 3.248379 3.024755 5.326635 4.018971 3.828471 37 H 4.464521 4.644140 4.275801 5.415825 5.564486 38 H 4.047234 2.940785 4.831001 5.114152 4.264647 39 H 3.347974 1.083744 6.550897 3.865500 2.143760 40 H 2.154878 3.865532 8.708898 1.083790 3.410726 41 H 3.838361 2.164240 8.870122 3.400421 1.085032 42 H 3.579281 4.636391 7.227704 4.257015 5.191811 43 H 7.666029 8.334869 2.218979 9.012790 9.601768 44 H 5.853021 4.923117 7.897802 6.448643 5.591154 45 H 9.281572 9.469792 2.753881 10.652142 10.821312 46 H 7.384594 6.592130 2.664616 8.600725 7.913011 47 H 11.272042 11.079032 4.660118 12.628647 12.453854 48 H 9.791995 8.764751 4.628964 10.975912 10.047426 21 22 23 24 25 21 C 0.000000 22 C 6.963128 0.000000 23 C 4.990292 8.895277 0.000000 24 C 7.941627 2.540970 9.778364 0.000000 25 C 2.085039 7.622641 5.687378 7.940447 0.000000 26 C 8.907111 3.036599 11.077928 1.405323 8.937425 27 C 8.213438 3.776251 9.713885 1.404877 7.905392 28 C 9.977385 4.420529 12.163327 2.426804 9.790816 29 C 9.357187 4.960804 10.925184 2.427561 8.850388 30 C 10.181628 5.218218 12.093693 2.796161 9.750670 31 C 11.419812 6.620429 13.347599 4.221866 10.838082 32 H 4.871278 4.226605 4.884409 5.697004 6.002982 33 H 3.230997 3.835062 6.149308 4.757655 3.844645 34 H 2.647132 4.695425 5.144271 6.174167 4.126024 35 H 6.376395 4.837268 5.648689 4.850474 6.554079 36 H 6.060299 5.769235 4.242448 6.365137 6.599727 37 H 6.945065 4.615891 5.884238 5.326921 7.592803 38 H 3.632174 5.549869 5.173628 5.528208 3.129785 39 H 4.562918 7.239905 3.373894 7.334661 4.246740 40 H 5.010246 8.614552 2.160457 10.022942 6.401296 41 H 5.658601 9.421769 2.145734 9.749271 5.558561 42 H 1.080340 7.078223 5.009885 8.370293 3.147103 43 H 7.723276 1.080572 9.882868 2.953411 8.431483 44 H 3.130112 8.403440 6.309764 8.457548 1.080888 45 H 8.974246 2.749269 11.338435 2.167545 9.209713 46 H 7.681089 4.034486 8.808137 2.147244 7.321282 47 H 10.781213 5.083381 13.152805 3.409735 10.630716 48 H 9.750086 5.901896 11.065723 3.412018 9.057154 26 27 28 29 30 26 C 0.000000 27 C 2.419474 0.000000 28 C 1.385849 2.792885 0.000000 29 C 2.796833 1.383695 2.435921 0.000000 30 C 2.409278 2.405635 1.403231 1.403054 0.000000 31 C 3.709995 3.709846 2.444762 2.449316 1.425711 32 H 6.829376 6.132762 8.092790 7.508916 8.388259 33 H 5.738280 5.200587 6.879052 6.432763 7.179360 34 H 7.143246 6.705924 8.385332 8.011852 8.769488 35 H 6.227166 4.575877 7.152793 5.761619 6.952564 36 H 7.697658 6.273354 8.741145 7.507349 8.656614 37 H 6.556595 5.425705 7.633410 6.679733 7.685177 38 H 6.771411 5.300856 7.645471 6.368914 7.468794 39 H 8.691792 6.950013 9.564327 8.001703 9.256592 40 H 11.201430 10.254009 12.426200 11.571810 12.595234 41 H 11.114282 9.383164 12.022190 10.429810 11.710265 42 H 9.290213 8.778733 10.441462 9.984067 10.757702 43 H 2.933744 4.326948 4.272274 5.332274 5.307069 44 H 9.438349 8.285533 10.175027 9.106600 10.021851 45 H 1.082292 3.408295 2.127171 3.879011 3.383168 46 H 3.396506 1.083550 3.876323 2.144505 3.392870 47 H 2.147384 3.876727 1.083860 3.417573 2.161893 48 H 3.881078 2.148717 3.417009 1.084273 2.160537 31 32 33 34 35 31 C 0.000000 32 H 9.784126 0.000000 33 H 8.503887 3.196008 0.000000 34 H 10.134715 2.555859 1.778450 0.000000 35 H 8.188107 3.063419 4.310355 4.765387 0.000000 36 H 9.927165 2.502589 4.722079 4.501913 1.776560 37 H 8.986353 2.475385 4.855023 4.857309 1.773803 38 H 8.643000 4.007338 2.540984 3.434515 3.543306 39 H 10.393322 4.362617 4.511228 4.580556 3.559882 40 H 13.941591 4.513440 6.179935 4.698506 6.346571 41 H 12.832868 5.855450 6.597965 6.132464 5.505829 42 H 12.043845 4.793430 3.618812 2.531910 6.766234 43 H 6.638966 5.158529 4.674404 5.483535 5.890047 44 H 11.011054 6.944494 4.728112 5.176857 7.162074 45 H 4.569829 6.877530 5.829952 7.093615 6.733522 46 H 4.590341 5.551224 4.819108 6.255197 3.653276 47 H 2.669446 8.976586 7.708628 9.187127 8.192972 48 H 2.674555 8.030649 6.996013 8.579548 5.945270 36 37 38 39 40 36 H 0.000000 37 H 1.770499 0.000000 38 H 4.057777 4.844347 0.000000 39 H 3.251324 4.760593 2.446285 0.000000 40 H 4.802766 6.043251 6.091899 4.949228 0.000000 41 H 4.527300 6.289694 4.816861 2.496130 4.298224 42 H 6.255931 7.070301 4.443866 5.193277 4.572852 43 H 6.801888 5.569597 6.541711 8.302365 9.479138 44 H 7.311855 8.354633 3.664421 4.654996 7.243114 45 H 8.052122 6.840659 7.228399 9.188946 11.258968 46 H 5.391520 4.727052 4.520052 5.971998 9.485511 47 H 9.748710 8.585778 8.628022 10.604120 13.334572 48 H 7.719024 7.041170 6.542997 7.993703 11.898647 41 42 43 44 45 41 H 0.000000 42 H 6.060535 0.000000 43 H 10.475425 7.778957 0.000000 44 H 5.863106 4.165704 9.208347 0.000000 45 H 11.564900 9.248547 2.281289 9.787183 0.000000 46 H 8.379363 8.283622 4.791638 7.693642 4.300085 47 H 13.064482 11.210492 4.724914 11.011668 2.449814 48 H 10.365594 10.449730 6.353245 9.210957 4.963209 46 47 48 46 H 0.000000 47 H 4.960176 0.000000 48 H 2.481096 4.311584 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2699438 0.0621080 0.0599594 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.2939279870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.001818 -0.004659 -0.013207 Rot= 0.999999 -0.001180 -0.000084 0.000016 Ang= -0.14 deg. B after Tr= -0.006069 -0.012095 -0.020483 Rot= 1.000000 -0.000031 -0.000013 -0.000490 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2297 1779. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3474 371. Error on total polarization charges = 0.01067 SCF Done: E(RPBE1PBE) = -1793.74989902 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.002219216 0.000361685 -0.005134724 2 9 0.000025176 0.000312549 -0.001644887 3 9 -0.003731667 -0.000670698 -0.000929131 4 8 0.001635159 0.000428747 -0.003357966 5 7 -0.008433641 -0.003575307 -0.000025965 6 7 0.002758347 -0.002048694 0.001188733 7 7 0.003317052 0.006411692 0.005620681 8 7 0.002650233 -0.002165785 -0.004591418 9 7 -0.003590467 -0.000753909 0.002422227 10 6 0.001424610 -0.006052101 0.004680217 11 6 -0.000958008 0.003368515 -0.001067163 12 6 -0.000801757 -0.002438993 -0.003561742 13 6 -0.000862682 0.002622635 -0.005685887 14 6 -0.000175574 -0.000048805 -0.000239435 15 6 0.000320553 0.001050272 0.004586871 16 6 0.001199192 -0.000793672 0.005789572 17 6 0.003111760 -0.000007932 0.003648700 18 6 -0.002584410 0.001663860 -0.001435507 19 6 -0.002649801 0.000146090 -0.002657722 20 6 -0.004005711 -0.001339640 0.000190889 21 6 0.008328143 0.000442983 0.004204176 22 6 0.002004111 -0.000293995 0.001299033 23 6 0.006732505 0.001485354 0.001135660 24 6 0.000447510 0.000066503 -0.000063727 25 6 -0.004833137 0.001006658 -0.003888156 26 6 -0.000486998 -0.000006312 -0.003045083 27 6 -0.000942335 -0.000362413 0.001839762 28 6 -0.003715142 -0.000610395 -0.001534438 29 6 0.001740397 0.000137879 0.002769915 30 6 0.000389829 0.000389277 0.000696233 31 6 0.005196320 0.001008863 -0.004230627 32 1 0.000200986 -0.002085625 0.001113007 33 1 -0.000091601 0.000447293 0.000519334 34 1 -0.000896898 -0.000867543 0.000843117 35 1 -0.000334311 0.000178906 0.000508012 36 1 -0.000565858 -0.000069312 -0.000231703 37 1 0.000276651 -0.000469332 -0.000329107 38 1 -0.000271758 0.002160060 -0.001836605 39 1 0.000473172 -0.000231625 -0.000131692 40 1 0.000673577 -0.000022927 0.000267069 41 1 0.000417340 0.000078840 0.000448911 42 1 -0.001148492 0.000824552 0.000708897 43 1 0.000765965 0.000112565 -0.000223127 44 1 -0.000275060 0.000597906 -0.000109699 45 1 -0.000743000 -0.000363670 0.001854224 46 1 -0.000374004 -0.000141075 -0.000142460 47 1 0.000522791 0.000114341 0.000006504 48 1 0.000080153 0.000001735 -0.000243769 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433641 RMS 0.002430557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005662288 RMS 0.001292945 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 -- RFO/linear search Update second derivatives 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 25 26 27 28 29 23 DE= 1.37D-03 DEPred=-9.48D-05 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.32D-01 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99835. Iteration 1 RMS(Cart)= 0.12843912 RMS(Int)= 0.00397149 Iteration 2 RMS(Cart)= 0.00702898 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32555 -0.00420 -0.02437 0.00000 -0.02437 3.30118 R2 3.22772 0.00095 0.00466 0.00000 0.00466 3.23237 R3 2.55871 -0.00162 -0.00705 0.00000 -0.00705 2.55166 R4 2.52010 0.00390 0.01090 0.00000 0.01090 2.53100 R5 2.63938 0.00566 0.01474 0.00000 0.01474 2.65413 R6 1.84053 0.00218 0.00497 0.00000 0.00497 1.84550 R7 2.54419 0.00343 0.00617 0.00000 0.00617 2.55036 R8 2.72872 0.00282 0.00793 0.00000 0.00793 2.73665 R9 2.54249 -0.00363 -0.00878 0.00000 -0.00878 2.53371 R10 2.45101 -0.00010 0.00271 0.00000 0.00271 2.45372 R11 2.60954 -0.00257 -0.00829 0.00000 -0.00829 2.60124 R12 2.49840 0.00010 0.00124 0.00000 0.00124 2.49964 R13 2.49847 0.00193 0.00286 0.00000 0.00286 2.50133 R14 2.56483 -0.00343 -0.00884 0.00000 -0.00884 2.55599 R15 2.20083 -0.00435 -0.00368 0.00000 -0.00368 2.19714 R16 2.96059 -0.00180 -0.01278 0.00000 -0.01278 2.94781 R17 2.92510 0.00010 -0.00395 0.00000 -0.00395 2.92115 R18 2.89880 -0.00169 -0.00092 0.00000 -0.00092 2.89788 R19 2.88886 0.00044 0.00171 0.00000 0.00171 2.89057 R20 2.84243 -0.00010 0.00104 0.00000 0.00104 2.84347 R21 2.06376 0.00149 0.00417 0.00000 0.00417 2.06793 R22 2.06504 0.00010 0.00055 0.00000 0.00055 2.06558 R23 2.05580 0.00140 0.00389 0.00000 0.00389 2.05969 R24 2.62938 0.00140 0.00719 0.00000 0.00719 2.63657 R25 2.64978 -0.00385 -0.01121 0.00000 -0.01121 2.63857 R26 2.06353 -0.00050 -0.00181 0.00000 -0.00181 2.06172 R27 2.06357 0.00061 0.00189 0.00000 0.00189 2.06546 R28 2.06463 0.00042 0.00087 0.00000 0.00087 2.06550 R29 2.61472 0.00099 0.00184 0.00000 0.00184 2.61656 R30 2.62247 0.00188 0.00649 0.00000 0.00649 2.62896 R31 2.04798 0.00032 0.00079 0.00000 0.00079 2.04877 R32 2.59253 -0.00021 0.00201 0.00000 0.00201 2.59455 R33 2.77981 -0.00157 -0.00256 0.00000 -0.00256 2.77725 R34 2.62250 -0.00121 -0.00236 0.00000 -0.00236 2.62015 R35 2.04807 -0.00026 -0.00065 0.00000 -0.00065 2.04742 R36 2.62582 -0.00188 -0.00731 0.00000 -0.00731 2.61851 R37 2.05041 -0.00053 -0.00170 0.00000 -0.00170 2.04871 R38 2.04155 0.00073 0.00164 0.00000 0.00164 2.04319 R39 2.04198 0.00032 0.00013 0.00000 0.00013 2.04211 R40 2.65568 -0.00270 -0.00446 0.00000 -0.00446 2.65121 R41 2.65483 -0.00198 -0.00464 0.00000 -0.00464 2.65019 R42 2.04258 0.00051 0.00111 0.00000 0.00111 2.04369 R43 2.61888 -0.00065 -0.00282 0.00000 -0.00282 2.61605 R44 2.04524 0.00191 0.00489 0.00000 0.00489 2.05013 R45 2.61481 0.00130 0.00299 0.00000 0.00299 2.61779 R46 2.04761 0.00040 0.00102 0.00000 0.00102 2.04864 R47 2.65172 -0.00097 -0.00149 0.00000 -0.00149 2.65023 R48 2.04820 0.00045 0.00160 0.00000 0.00160 2.04980 R49 2.65139 -0.00146 -0.00346 0.00000 -0.00346 2.64792 R50 2.04898 0.00024 0.00110 0.00000 0.00110 2.05008 R51 2.69420 0.00223 0.00485 0.00000 0.00485 2.69905 A1 1.55906 0.00063 0.00474 0.00000 0.00474 1.56381 A2 1.86985 0.00277 -0.00067 0.00000 -0.00067 1.86918 A3 2.09677 0.00091 0.00087 0.00000 0.00087 2.09764 A4 1.91318 -0.00181 -0.00219 0.00000 -0.00219 1.91099 A5 2.26970 0.00102 0.00417 0.00000 0.00417 2.27387 A6 1.95893 -0.00010 -0.00331 0.00000 -0.00331 1.95562 A7 1.78811 0.00270 0.00547 0.00000 0.00547 1.79359 A8 1.78338 0.00332 0.00819 0.00000 0.00819 1.79157 A9 1.87274 -0.00005 0.00101 0.00000 0.00101 1.87375 A10 1.90331 0.00142 0.00168 0.00000 0.00168 1.90499 A11 1.93421 -0.00039 -0.00265 0.00000 -0.00265 1.93156 A12 1.91075 -0.00004 0.00880 0.00000 0.00880 1.91955 A13 1.90601 0.00065 0.00269 0.00000 0.00269 1.90870 A14 1.93567 -0.00154 -0.01101 0.00000 -0.01101 1.92466 A15 1.94912 -0.00130 -0.00735 0.00000 -0.00735 1.94178 A16 1.96863 -0.00028 0.00119 0.00000 0.00119 1.96982 A17 1.84024 0.00134 0.01508 0.00000 0.01508 1.85532 A18 1.90901 0.00169 0.01143 0.00000 0.01143 1.92043 A19 1.90866 -0.00042 -0.00841 0.00000 -0.00841 1.90025 A20 1.88538 -0.00108 -0.01272 0.00000 -0.01272 1.87267 A21 1.93521 0.00385 0.00915 0.00000 0.00915 1.94436 A22 1.89377 -0.00145 -0.00064 0.00000 -0.00064 1.89313 A23 1.88295 -0.00111 -0.00537 0.00000 -0.00537 1.87758 A24 1.89027 -0.00032 0.00616 0.00000 0.00616 1.89643 A25 1.95337 -0.00153 -0.00764 0.00000 -0.00764 1.94573 A26 1.90738 0.00051 -0.00172 0.00000 -0.00172 1.90567 A27 2.15930 -0.00267 -0.01251 0.00000 -0.01251 2.14679 A28 2.10203 0.00102 0.00447 0.00000 0.00447 2.10650 A29 2.02186 0.00165 0.00804 0.00000 0.00804 2.02990 A30 1.92939 -0.00070 -0.00400 0.00000 -0.00400 1.92539 A31 1.93409 -0.00005 -0.00348 0.00000 -0.00348 1.93062 A32 1.91435 0.00080 0.00567 0.00000 0.00567 1.92002 A33 1.90014 0.00019 -0.00063 0.00000 -0.00063 1.89951 A34 1.89509 -0.00006 0.00135 0.00000 0.00135 1.89644 A35 1.88989 -0.00019 0.00122 0.00000 0.00122 1.89111 A36 1.97904 0.00034 0.00354 0.00000 0.00354 1.98258 A37 2.11580 -0.00166 -0.00694 0.00000 -0.00694 2.10885 A38 2.18811 0.00131 0.00334 0.00000 0.00334 2.19145 A39 2.07920 0.00027 0.00328 0.00000 0.00328 2.08248 A40 2.03720 0.00134 0.00560 0.00000 0.00560 2.04280 A41 2.16677 -0.00162 -0.00888 0.00000 -0.00888 2.15790 A42 2.13621 -0.00068 -0.00223 0.00000 -0.00223 2.13398 A43 2.05587 0.00009 0.00068 0.00000 0.00068 2.05655 A44 2.09110 0.00059 0.00153 0.00000 0.00153 2.09263 A45 1.99581 0.00088 0.00468 0.00000 0.00468 2.00049 A46 2.07654 0.00038 0.00069 0.00000 0.00069 2.07724 A47 2.21083 -0.00126 -0.00537 0.00000 -0.00537 2.20546 A48 2.04878 -0.00021 -0.00017 0.00000 -0.00017 2.04861 A49 2.11564 -0.00057 -0.00518 0.00000 -0.00518 2.11045 A50 2.11876 0.00079 0.00536 0.00000 0.00536 2.12412 A51 2.06980 -0.00014 -0.00333 0.00000 -0.00333 2.06647 A52 2.12341 -0.00025 -0.00189 0.00000 -0.00189 2.12153 A53 2.08997 0.00039 0.00522 0.00000 0.00522 2.09518 A54 1.92772 -0.00044 -0.00098 0.00000 -0.00098 1.92674 A55 2.12896 0.00166 0.01499 0.00000 0.01499 2.14395 A56 2.22523 -0.00110 -0.01276 0.00000 -0.01276 2.21247 A57 1.93190 -0.00175 -0.00965 0.00000 -0.00965 1.92225 A58 2.09610 0.00163 0.01024 0.00000 0.01024 2.10634 A59 2.25505 0.00012 -0.00046 0.00000 -0.00046 2.25459 A60 2.07433 -0.00074 -0.00540 0.00000 -0.00540 2.06894 A61 2.08591 -0.00027 -0.00117 0.00000 -0.00117 2.08475 A62 2.12294 0.00100 0.00656 0.00000 0.00656 2.12950 A63 2.12807 -0.00114 -0.00275 0.00000 -0.00275 2.12532 A64 2.08080 0.00132 0.00449 0.00000 0.00449 2.08529 A65 2.07431 -0.00018 -0.00174 0.00000 -0.00174 2.07258 A66 2.00944 -0.00345 -0.00760 0.00000 -0.00760 2.00184 A67 2.11755 0.00216 0.00543 0.00000 0.00543 2.12298 A68 2.15592 0.00133 0.00243 0.00000 0.00243 2.15835 A69 2.10818 0.00031 0.00132 0.00000 0.00132 2.10949 A70 2.10620 -0.00087 -0.00404 0.00000 -0.00404 2.10216 A71 2.06880 0.00056 0.00273 0.00000 0.00273 2.07153 A72 2.11256 -0.00044 -0.00216 0.00000 -0.00216 2.11040 A73 2.07202 0.00011 0.00157 0.00000 0.00157 2.07360 A74 2.09860 0.00033 0.00059 0.00000 0.00059 2.09919 A75 2.08561 0.00135 0.00540 0.00000 0.00540 2.09100 A76 2.09973 -0.00038 -0.00098 0.00000 -0.00098 2.09875 A77 2.09784 -0.00098 -0.00441 0.00000 -0.00441 2.09343 A78 2.08328 0.00120 0.00680 0.00000 0.00680 2.09008 A79 2.10459 -0.00054 -0.00456 0.00000 -0.00456 2.10003 A80 2.09531 -0.00066 -0.00223 0.00000 -0.00223 2.09308 A81 2.10242 -0.00224 -0.00959 0.00000 -0.00959 2.09282 A82 2.08707 0.00176 0.00752 0.00000 0.00752 2.09459 A83 2.09370 0.00049 0.00207 0.00000 0.00207 2.09577 A84 3.15418 -0.00116 -0.01269 0.00000 -0.01269 3.14148 A85 3.15126 -0.00060 -0.00983 0.00000 -0.00983 3.14143 D1 -0.00098 0.00038 0.00779 0.00000 0.00779 0.00681 D2 3.11826 0.00019 0.00532 0.00000 0.00532 3.12358 D3 -0.00425 0.00001 0.00033 0.00000 0.00033 -0.00392 D4 -3.12968 -0.00006 -0.01502 0.00000 -0.01502 3.13849 D5 -2.73683 -0.00066 -0.07314 0.00000 -0.07314 -2.80997 D6 -0.66875 0.00003 -0.06117 0.00000 -0.06117 -0.72991 D7 1.46682 -0.00120 -0.07551 0.00000 -0.07551 1.39131 D8 3.12799 -0.00247 -0.02202 0.00000 -0.02202 3.10597 D9 0.06787 -0.00384 -0.06781 0.00000 -0.06781 0.00006 D10 -1.02721 -0.00107 0.04251 0.00000 0.04251 -0.98470 D11 1.04668 -0.00007 0.05516 0.00000 0.05516 1.10183 D12 3.11126 -0.00087 0.04982 0.00000 0.04982 -3.12210 D13 2.01408 0.00047 0.09872 0.00000 0.09872 2.11280 D14 -2.19522 0.00147 0.11137 0.00000 0.11137 -2.08386 D15 -0.13064 0.00067 0.10603 0.00000 0.10603 -0.02461 D16 -0.07401 0.00398 0.06884 0.00000 0.06884 -0.00517 D17 3.11807 0.00144 0.02568 0.00000 0.02568 -3.13944 D18 -3.12353 0.00246 0.01720 0.00000 0.01720 -3.10633 D19 0.06855 -0.00009 -0.02596 0.00000 -0.02596 0.04259 D20 0.00594 -0.00065 -0.01358 0.00000 -0.01358 -0.00765 D21 -3.11221 -0.00040 -0.01082 0.00000 -0.01082 -3.12304 D22 -0.00947 0.00066 0.01407 0.00000 0.01407 0.00460 D23 3.13418 0.00034 0.01252 0.00000 0.01252 -3.13648 D24 -0.04250 0.00286 0.04762 0.00000 0.04762 0.00512 D25 3.12337 0.00111 0.01866 0.00000 0.01866 -3.14116 D26 0.04394 -0.00186 -0.03625 0.00000 -0.03625 0.00769 D27 3.13156 0.00096 0.01004 0.00000 0.01004 -3.14158 D28 0.00024 -0.00065 -0.00834 0.00000 -0.00834 -0.00811 D29 3.11695 0.00116 0.02132 0.00000 0.02132 3.13828 D30 -0.98226 0.00046 0.05815 0.00000 0.05815 -0.92411 D31 1.17610 0.00147 0.06850 0.00000 0.06850 1.24460 D32 -3.05349 0.00085 0.06312 0.00000 0.06312 -2.99038 D33 -3.04552 -0.00119 0.05073 0.00000 0.05073 -2.99479 D34 -0.88716 -0.00017 0.06107 0.00000 0.06107 -0.82609 D35 1.16643 -0.00080 0.05569 0.00000 0.05569 1.22212 D36 1.11532 0.00033 0.05708 0.00000 0.05708 1.17240 D37 -3.00951 0.00134 0.06743 0.00000 0.06743 -2.94208 D38 -0.95592 0.00072 0.06205 0.00000 0.06205 -0.89387 D39 1.16063 -0.00039 0.00517 0.00000 0.00517 1.16581 D40 -0.91536 -0.00070 -0.00340 0.00000 -0.00340 -0.91876 D41 -3.01913 -0.00018 -0.00057 0.00000 -0.00057 -3.01970 D42 -3.07844 0.00034 0.01243 0.00000 0.01243 -3.06600 D43 1.12875 0.00003 0.00386 0.00000 0.00386 1.13261 D44 -0.97501 0.00055 0.00669 0.00000 0.00669 -0.96833 D45 -0.97405 0.00014 0.01446 0.00000 0.01446 -0.95959 D46 -3.05004 -0.00017 0.00588 0.00000 0.00588 -3.04416 D47 1.12938 0.00035 0.00871 0.00000 0.00871 1.13809 D48 -3.12060 0.00012 0.02435 0.00000 0.02436 -3.09625 D49 0.02438 0.00007 0.02474 0.00000 0.02475 0.04913 D50 1.10319 0.00001 0.02304 0.00000 0.02304 1.12623 D51 -2.03501 -0.00004 0.02343 0.00000 0.02343 -2.01157 D52 -1.00401 0.00061 0.01734 0.00000 0.01734 -0.98666 D53 2.14098 0.00056 0.01773 0.00000 0.01773 2.15871 D54 1.13554 -0.00037 -0.00849 0.00000 -0.00849 1.12705 D55 -0.97277 -0.00011 -0.00277 0.00000 -0.00277 -0.97554 D56 -3.05846 -0.00037 -0.00572 0.00000 -0.00572 -3.06418 D57 -1.05613 -0.00032 -0.01318 0.00000 -0.01318 -1.06932 D58 3.11875 -0.00006 -0.00747 0.00000 -0.00747 3.11127 D59 1.03305 -0.00032 -0.01042 0.00000 -0.01042 1.02263 D60 -3.11762 0.00025 0.00052 0.00000 0.00052 -3.11710 D61 1.05726 0.00050 0.00623 0.00000 0.00623 1.06349 D62 -1.02843 0.00025 0.00328 0.00000 0.00328 -1.02515 D63 1.92149 0.00048 0.00079 0.00000 0.00079 1.92228 D64 -1.24527 0.00024 -0.00201 0.00000 -0.00201 -1.24728 D65 -2.18131 -0.00015 0.00077 0.00000 0.00077 -2.18054 D66 0.93512 -0.00038 -0.00203 0.00000 -0.00203 0.93309 D67 -0.10534 -0.00032 -0.01034 0.00000 -0.01034 -0.11568 D68 3.01109 -0.00056 -0.01314 0.00000 -0.01314 2.99795 D69 0.01222 -0.00015 -0.01409 0.00000 -0.01409 -0.00188 D70 -3.13490 -0.00007 -0.00769 0.00000 -0.00769 3.14060 D71 -3.13263 -0.00010 -0.01447 0.00000 -0.01447 3.13608 D72 0.00345 -0.00003 -0.00807 0.00000 -0.00807 -0.00462 D73 3.13548 0.00007 0.00634 0.00000 0.00634 -3.14137 D74 -0.00234 0.00021 0.01083 0.00000 0.01083 0.00849 D75 -0.00298 0.00003 0.00674 0.00000 0.00674 0.00376 D76 -3.14079 0.00017 0.01123 0.00000 0.01123 -3.12956 D77 3.13562 0.00005 0.00893 0.00000 0.00893 -3.13863 D78 -0.00149 0.00002 0.00446 0.00000 0.00446 0.00297 D79 -0.00057 -0.00002 0.00267 0.00000 0.00267 0.00210 D80 -3.13769 -0.00005 -0.00180 0.00000 -0.00180 -3.13949 D81 -0.00027 0.00001 -0.00022 0.00000 -0.00022 -0.00050 D82 -3.13817 -0.00002 -0.00264 0.00000 -0.00264 -3.14081 D83 3.13747 -0.00013 -0.00481 0.00000 -0.00481 3.13266 D84 -0.00043 -0.00016 -0.00722 0.00000 -0.00722 -0.00765 D85 0.00857 -0.00037 -0.00797 0.00000 -0.00797 0.00060 D86 3.13211 -0.00027 0.00917 0.00000 0.00917 3.14128 D87 -3.13527 -0.00001 -0.00628 0.00000 -0.00628 -3.14155 D88 -0.01173 0.00008 0.01087 0.00000 0.01087 -0.00086 D89 3.05309 0.00026 0.13114 0.00000 0.13114 -3.09896 D90 -0.08875 0.00025 0.13183 0.00000 0.13183 0.04308 D91 -0.08617 -0.00010 0.12938 0.00000 0.12938 0.04321 D92 3.05519 -0.00012 0.13006 0.00000 0.13006 -3.09794 D93 3.13983 0.00003 0.00187 0.00000 0.00187 -3.14148 D94 -0.00299 0.00006 0.00450 0.00000 0.00450 0.00151 D95 -0.00625 0.00007 0.00635 0.00000 0.00635 0.00010 D96 3.13412 0.00010 0.00898 0.00000 0.00898 -3.14009 D97 -3.13943 -0.00003 -0.00303 0.00000 -0.00303 3.14073 D98 0.00340 -0.00006 -0.00567 0.00000 -0.00567 -0.00227 D99 -0.00145 -0.00000 -0.00066 0.00000 -0.00066 -0.00212 D100 3.14137 -0.00003 -0.00331 0.00000 -0.00331 3.13806 D101 3.13486 0.00003 0.00864 0.00000 0.00864 -3.13969 D102 -0.01092 -0.00001 0.01602 0.00000 0.01602 0.00509 D103 -0.00649 0.00004 0.00796 0.00000 0.00796 0.00146 D104 3.13091 -0.00000 0.01534 0.00000 0.01534 -3.13694 D105 -3.13607 -0.00002 -0.00702 0.00000 -0.00702 3.14010 D106 0.00684 -0.00005 -0.00701 0.00000 -0.00701 -0.00017 D107 0.00529 -0.00003 -0.00635 0.00000 -0.00635 -0.00106 D108 -3.13498 -0.00006 -0.00635 0.00000 -0.00635 -3.14133 D109 0.00308 -0.00002 -0.00393 0.00000 -0.00393 -0.00085 D110 3.14122 -0.00001 0.00100 0.00000 0.00100 -3.14097 D111 -3.13441 0.00002 -0.01117 0.00000 -0.01117 3.13761 D112 0.00373 0.00003 -0.00624 0.00000 -0.00624 -0.00251 D113 -0.00069 0.00001 0.00075 0.00000 0.00075 0.00006 D114 3.14141 -0.00003 0.00091 0.00000 0.00091 -3.14087 D115 3.13956 0.00004 0.00075 0.00000 0.00075 3.14031 D116 -0.00152 -0.00001 0.00091 0.00000 0.00091 -0.00062 D117 0.00164 0.00000 -0.00182 0.00000 -0.00182 -0.00018 D118 3.14033 0.00006 0.00149 0.00000 0.00149 -3.14136 D119 -3.13650 -0.00002 -0.00674 0.00000 -0.00674 3.13994 D120 0.00219 0.00004 -0.00343 0.00000 -0.00343 -0.00124 D121 -0.00283 0.00001 0.00340 0.00000 0.00340 0.00057 D122 -3.14151 -0.00005 0.00008 0.00000 0.00008 -3.14143 D123 3.13826 0.00005 0.00324 0.00000 0.00324 3.14150 D124 -0.00042 -0.00001 -0.00008 0.00000 -0.00008 -0.00050 Item Value Threshold Converged? Maximum Force 0.005662 0.000002 NO RMS Force 0.001293 0.000001 NO Maximum Displacement 0.618316 0.000006 NO RMS Displacement 0.130616 0.000004 NO Predicted change in Energy=-5.616324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751287 -1.704512 2.563978 2 9 0 -3.564337 -1.134061 1.729843 3 9 0 -6.998866 -1.095411 -1.442187 4 8 0 -0.863932 0.290092 -1.251657 5 7 0 -2.133038 2.032267 0.735536 6 7 0 1.550311 -1.020432 0.230100 7 7 0 -1.829443 2.736793 -0.374814 8 7 0 -3.509644 3.732695 0.747375 9 7 0 8.653033 0.928954 -1.675878 10 6 0 -1.554393 -0.209869 -0.135444 11 6 0 -0.884466 -1.562326 0.258758 12 6 0 -1.433117 0.799008 1.029447 13 6 0 -3.029609 -0.453512 -0.475998 14 6 0 -0.802698 -2.510465 -0.938779 15 6 0 0.479450 -1.383283 0.868510 16 6 0 -3.962234 -0.899376 0.461040 17 6 0 -3.507434 -0.237436 -1.770046 18 6 0 2.650735 -0.966984 1.055336 19 6 0 -5.297048 -1.122540 0.168379 20 6 0 -4.838679 -0.447653 -2.114989 21 6 0 -3.136246 2.636467 1.388387 22 6 0 2.402664 -1.306960 2.362217 23 6 0 -5.712348 -0.887186 -1.133380 24 6 0 3.946739 -0.565753 0.490285 25 6 0 -2.684867 3.744465 -0.324568 26 6 0 5.115025 -0.540229 1.266661 27 6 0 4.026164 -0.196516 -0.860323 28 6 0 6.325738 -0.156948 0.715561 29 6 0 5.231969 0.188396 -1.423234 30 6 0 6.391111 0.210645 -0.636269 31 6 0 7.637990 0.606548 -1.209442 32 1 0 -1.526037 -2.011677 1.022938 33 1 0 -0.375821 1.029291 1.183958 34 1 0 -1.850380 0.395541 1.951986 35 1 0 -0.147416 -2.095785 -1.706216 36 1 0 -1.793818 -2.671560 -1.370478 37 1 0 -0.403336 -3.477781 -0.623350 38 1 0 -1.064778 1.244036 -1.309863 39 1 0 -2.801154 0.098380 -2.520912 40 1 0 -5.984227 -1.467511 0.931687 41 1 0 -5.197139 -0.276847 -3.123785 42 1 0 -3.549835 2.253778 2.311157 43 1 0 3.085366 -1.345418 3.199010 44 1 0 -2.704725 4.510337 -1.087872 45 1 0 5.085899 -0.824567 2.313212 46 1 0 3.123941 -0.215658 -1.461057 47 1 0 7.222991 -0.141404 1.324896 48 1 0 5.282248 0.472785 -2.468944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432359 0.000000 3 F 8.745583 4.675389 0.000000 4 O 4.598526 4.267287 6.292324 0.000000 5 N 5.062217 3.614263 6.180706 2.931679 0.000000 6 N 2.559959 5.331207 8.711521 3.121161 4.810562 7 N 5.917926 4.735288 6.522883 2.772618 1.349594 8 N 7.142744 4.965234 6.346610 4.779900 2.187839 9 N 9.346075 12.849868 15.783999 9.547813 11.107275 10 C 3.851882 2.893665 5.668690 1.404503 2.473987 11 C 2.830184 3.086942 6.363734 2.390236 3.835016 12 C 3.659784 2.961319 6.377724 2.405495 1.448171 13 C 5.010152 2.369560 4.135282 2.417592 2.907018 14 C 3.915831 4.079544 6.375602 2.818645 5.020911 15 C 1.746910 4.142006 7.832458 3.016615 4.302180 16 C 5.223780 1.350281 3.589127 3.734655 3.466387 17 C 6.250822 3.613363 3.610223 2.745017 3.649446 18 C 2.535320 6.253798 9.968395 4.388090 5.655286 19 C 6.531458 2.332507 2.343255 4.864623 4.503936 20 C 7.397307 4.108264 2.353436 4.133791 4.647149 21 C 5.944663 3.810083 6.071153 4.199848 1.340783 22 C 1.710498 6.002907 10.144310 5.126530 5.862518 23 C 7.491132 3.587889 1.339346 4.990703 4.982722 24 C 3.975914 7.633855 11.127500 5.187425 6.616158 25 C 7.059901 5.366012 6.579062 4.013477 2.088051 26 C 4.699021 8.711975 12.425476 6.540587 7.709361 27 C 4.972395 8.074878 11.076907 4.929804 6.741663 28 C 6.073393 9.989850 13.530767 7.467338 8.737503 29 C 6.289473 9.437467 12.298042 6.099162 7.893255 30 C 6.761437 10.320740 13.477640 7.281529 8.823904 31 C 8.185742 11.711586 14.737313 8.507914 10.064224 32 H 2.766832 2.329076 6.071923 3.303075 4.099334 33 H 3.263205 3.891622 7.434765 2.591696 2.072403 34 H 3.399033 2.307959 6.344309 3.353734 2.058766 35 H 4.381246 4.940320 6.929129 2.532276 5.190921 36 H 4.784630 3.887239 5.438926 3.106475 5.164916 37 H 3.825794 4.585027 7.060255 3.847569 5.932881 38 H 5.196024 4.598146 6.379963 0.976595 2.438471 39 H 6.459594 4.491133 4.495505 2.323917 3.845875 40 H 6.934529 2.569846 2.608300 5.837258 5.207550 41 H 8.353002 5.192164 2.596928 4.754259 5.441974 42 H 5.850779 3.437381 6.099220 4.874811 2.130484 43 H 2.445433 6.813346 11.103826 6.170922 6.686494 44 H 7.994021 6.366921 7.070332 4.607149 3.129293 45 H 4.430130 8.675408 12.657722 7.025044 7.922349 46 H 4.903782 7.467153 10.160982 4.025265 6.124869 47 H 6.772118 10.840470 14.519920 8.498419 9.623277 48 H 7.113405 9.923398 12.423334 6.268228 8.227220 6 7 8 9 10 6 N 0.000000 7 N 5.089735 0.000000 8 N 6.961533 2.252600 0.000000 9 N 7.607990 10.716499 12.714710 0.000000 10 C 3.229524 2.969136 4.488451 10.385635 0.000000 11 C 2.494516 4.447114 5.930224 10.045555 1.559916 12 C 3.584713 2.425703 3.605280 10.443472 1.545805 13 C 4.668580 3.410086 4.387642 11.825187 1.533493 14 C 3.020451 5.376428 7.010543 10.088794 2.550124 15 C 1.298450 4.883837 6.488511 8.867233 2.553692 16 C 5.518709 4.297578 4.662929 12.924945 2.574667 17 C 5.494948 3.688952 4.700995 12.216640 2.546969 18 C 1.376518 5.986258 7.754489 6.861611 4.435570 19 C 6.848399 5.216685 5.206089 14.220221 3.864291 20 C 6.829840 4.714277 5.237821 13.568868 3.842092 21 C 6.056267 2.196971 1.323646 12.300099 3.595268 22 C 2.313985 6.461734 7.934811 7.769983 4.806269 23 C 7.390742 5.365221 5.452747 14.489888 4.329345 24 C 2.453018 6.709656 8.610482 5.392181 5.548031 25 C 6.399113 1.322754 1.352574 11.760150 4.117099 26 C 3.743292 7.852321 9.639111 4.830584 6.823209 27 C 2.828022 6.567203 8.649382 4.831121 5.627455 28 C 4.877087 8.721791 10.576629 3.509197 7.926127 29 C 4.213001 7.580043 9.679329 3.509407 6.918940 30 C 5.069466 8.603912 10.599258 2.590955 7.972371 31 C 6.463681 9.739961 11.741877 1.162679 9.290851 32 H 3.327924 4.959207 6.083457 10.933636 2.142234 33 H 2.970050 2.730998 4.161712 9.471480 2.159948 34 H 4.066273 3.300894 3.916739 11.125090 2.193512 35 H 2.790695 5.287310 7.162113 9.305798 2.829061 36 H 4.058481 5.499354 6.960161 11.054124 2.764517 37 H 3.253257 6.380947 7.969881 10.126449 3.498890 38 H 3.786555 1.920247 4.050064 9.729805 1.932052 39 H 5.268307 3.537115 4.938816 11.515309 2.709222 40 H 7.580328 6.053540 5.761915 15.059610 4.726929 41 H 7.571628 5.289636 5.823225 13.977757 4.712140 42 H 6.408022 3.226065 2.152725 12.905874 4.004648 43 H 3.358041 7.320657 8.677091 7.741848 5.825412 44 H 7.101535 2.102387 2.149593 11.923537 4.950832 45 H 4.108297 8.229868 9.854129 5.631352 7.104031 46 H 2.446218 5.867955 8.029391 5.650411 4.862519 47 H 5.843848 9.649849 11.425044 3.492182 8.898300 48 H 4.841682 7.751597 9.913077 3.492741 7.256094 11 12 13 14 15 11 C 0.000000 12 C 2.543793 0.000000 13 C 2.524079 2.526650 0.000000 14 C 1.529623 3.901788 3.066652 0.000000 15 C 1.504699 2.906236 3.871133 2.486108 0.000000 16 C 3.154851 3.099037 1.395215 3.812843 4.486508 17 C 3.570902 3.635130 1.396269 3.629499 4.916318 18 C 3.672412 4.449410 5.905501 4.276098 2.218713 19 C 4.435365 4.400426 2.450327 4.832320 5.824612 20 C 4.744784 4.799948 2.441119 4.682714 6.169211 21 C 4.896574 2.530956 3.610440 6.111633 5.431567 22 C 3.910879 4.574341 6.188168 4.755980 2.436337 23 C 5.069745 5.082607 2.795946 5.174705 6.526258 24 C 4.938350 5.576390 7.043843 5.327408 3.582388 25 C 5.634159 3.475047 4.214830 6.560790 6.142486 26 C 6.168828 6.687899 8.329432 6.615530 4.728406 27 C 5.218435 5.862257 7.070905 5.355224 4.120250 28 C 7.360081 7.823823 9.435586 7.687033 5.975481 29 C 6.580645 7.128244 8.340442 6.628404 5.505334 30 C 7.541785 8.021180 9.445463 7.697197 6.304975 31 C 8.915821 9.345301 10.745200 9.001901 7.715050 32 H 1.094304 2.812229 2.633518 2.149497 2.107298 33 H 2.798427 1.093059 3.463632 4.149471 2.579052 34 H 2.762835 1.089942 2.829590 4.230724 3.125099 35 H 2.165396 4.185296 3.538012 1.091015 2.744054 36 H 2.170652 4.234925 2.692027 1.092993 3.440998 37 H 2.163000 4.699268 4.008145 1.093017 2.718802 38 H 3.220055 2.409584 2.727189 3.781887 3.746032 39 H 3.762739 3.868779 2.130364 3.647334 4.944276 40 H 5.144841 5.085201 3.426301 5.606661 6.464535 41 H 5.629672 5.707422 3.426394 5.392070 7.027538 42 H 5.087159 2.870475 3.920241 6.388024 5.616456 43 H 4.944866 5.451813 7.189861 5.796177 3.496207 44 H 6.481049 4.458025 5.011960 7.275410 6.978621 45 H 6.356912 6.839709 8.589462 6.934931 4.859908 46 H 4.564932 5.291402 6.236433 4.577926 3.712622 47 H 8.299790 8.712053 10.414242 8.668814 6.872110 48 H 7.043464 7.579004 8.597490 6.947499 6.135997 16 17 18 19 20 16 C 0.000000 17 C 2.371235 0.000000 18 C 6.639964 6.814548 0.000000 19 C 1.384623 2.782736 7.998634 0.000000 20 C 2.758285 1.391183 8.149355 2.424736 0.000000 21 C 3.747587 4.286351 6.825316 4.504178 4.968272 22 C 6.655264 7.290318 1.372975 8.008278 8.556918 23 C 2.367535 2.385197 8.645114 1.386522 1.385656 24 C 7.916061 7.796254 1.469659 9.266134 9.164332 25 C 4.879970 4.315271 7.250554 5.545649 5.041664 26 C 9.120014 9.146588 2.509882 10.486019 10.512866 27 C 8.127394 7.588437 2.480963 9.425394 8.956713 28 C 10.317866 10.142780 3.778526 11.675656 11.521317 29 C 9.448127 8.756642 3.760450 10.729026 10.114397 30 C 10.470339 9.973336 4.270686 11.791434 11.345844 31 C 11.816240 11.191383 5.698942 13.122627 12.553829 32 H 2.736422 3.856764 4.305560 3.967539 4.823521 33 H 4.135786 4.487509 3.627906 5.466284 5.742954 34 H 2.891307 4.123107 4.787535 4.167175 5.116756 35 H 4.547662 3.840216 4.090233 5.565970 4.989126 36 H 3.346211 3.003514 5.342677 4.127974 3.843337 37 H 4.526570 4.631433 4.295281 5.488389 5.574848 38 H 4.015665 2.893631 4.928267 5.069319 4.213356 39 H 3.351964 1.084160 6.606636 3.866836 2.148123 40 H 2.152380 3.866128 8.650340 1.083448 3.410957 41 H 3.842331 2.165472 8.917986 3.400518 1.084130 42 H 3.679047 4.781649 7.099116 4.363918 5.343185 43 H 7.573910 8.329715 2.219787 8.916237 9.583061 44 H 5.765887 4.863235 7.954580 6.326738 5.494579 45 H 9.236063 9.532214 2.744552 10.606352 10.874203 46 H 7.373996 6.638606 2.668454 8.624996 7.992795 47 H 11.244111 11.168254 4.654006 12.611564 12.546333 48 H 9.794289 8.845981 4.627996 11.019167 10.168857 21 22 23 24 25 21 C 0.000000 22 C 6.868660 0.000000 23 C 5.041006 8.845838 0.000000 24 C 7.824927 2.537259 9.799876 0.000000 25 C 2.089406 7.656284 5.592138 7.951111 0.000000 26 C 8.842494 3.024073 11.095612 1.402962 9.040406 27 C 8.023878 3.775394 9.766792 1.402421 7.801046 28 C 9.888630 4.407325 12.201121 2.424357 9.873900 29 C 9.161075 4.956883 11.000862 2.425306 8.748085 30 C 10.037649 5.215530 12.163309 2.801227 9.744662 31 C 11.267362 6.620188 13.433859 4.229503 10.825475 32 H 4.932704 4.210105 4.841425 5.685569 6.024271 33 H 3.200743 3.816588 6.125477 4.659385 3.870337 34 H 2.644399 4.599477 5.106826 6.055349 4.134533 35 H 6.395614 4.865932 5.723402 4.891597 6.515837 36 H 6.130954 5.779758 4.312202 6.391467 6.561500 37 H 6.992848 4.636779 5.929328 5.351939 7.579941 38 H 3.675649 5.658172 5.115972 5.624160 3.138095 39 H 4.672985 7.273214 3.372186 7.419059 4.258097 40 H 5.016194 8.509533 2.162220 9.981588 6.295128 41 H 5.752771 9.429442 2.144683 9.836437 5.506186 42 H 1.081208 6.936404 5.138770 8.213644 3.149184 43 H 7.605408 1.080640 9.817299 2.947377 8.462748 44 H 3.135197 8.475227 6.179088 8.514649 1.081475 45 H 8.968709 2.726693 11.335126 2.165118 9.392484 46 H 7.446066 4.040866 8.867826 2.146462 7.121547 47 H 10.725408 5.066567 13.187961 3.407414 10.769696 48 H 9.509552 5.899119 11.158602 3.408692 8.875650 26 27 28 29 30 26 C 0.000000 27 C 2.414087 0.000000 28 C 1.384356 2.788013 0.000000 29 C 2.789284 1.385276 2.426940 0.000000 30 C 2.411089 2.410177 1.402441 1.401221 0.000000 31 C 3.716387 3.716460 2.451645 2.451427 1.428276 32 H 6.806487 6.137460 8.073715 7.516297 8.388857 33 H 5.711359 5.005913 6.821837 6.241143 7.055125 34 H 7.061318 6.541666 8.287515 7.848229 8.640338 35 H 6.241076 4.662781 7.178148 5.851097 7.015464 36 H 7.696050 6.344942 8.752258 7.585763 8.708572 37 H 6.530977 5.517548 7.622405 6.770327 7.731053 38 H 6.929073 5.309894 7.790047 6.385629 7.557243 39 H 8.798831 7.032553 9.687110 8.108271 9.384147 40 H 11.142956 10.248642 12.381419 11.579755 12.586648 41 H 11.210982 9.497318 12.146261 10.577080 11.862249 42 H 9.163910 8.570764 10.290018 9.763788 10.568071 43 H 2.915787 4.322414 4.252057 5.322182 5.297041 44 H 9.602111 8.216515 10.324010 9.043382 10.071025 45 H 1.084881 3.404234 2.129649 3.874075 3.387430 46 H 3.392669 1.084091 3.872030 2.146735 3.396529 47 H 2.146153 3.872714 1.084709 3.409568 2.159196 48 H 3.874133 2.147876 3.409767 1.084857 2.158007 31 32 33 34 35 31 C 0.000000 32 H 9.788667 0.000000 33 H 8.374260 3.255214 0.000000 34 H 10.003415 2.600583 1.779279 0.000000 35 H 8.256024 3.058749 4.262789 4.742281 0.000000 36 H 9.986537 2.497116 4.715099 4.522065 1.776197 37 H 9.038151 2.473900 4.856009 4.871234 1.774263 38 H 8.726663 4.031673 2.596135 3.460748 3.486123 39 H 10.533466 4.317075 4.524919 4.582477 3.538420 40 H 13.944567 4.492205 6.144256 4.647651 6.435964 41 H 13.007138 5.803615 6.596041 6.116891 5.551373 42 H 11.843792 4.893810 3.583896 2.543657 6.828941 43 H 6.631063 5.142395 4.656125 5.380298 5.922429 44 H 11.055592 6.955681 4.764733 5.186732 7.110768 45 H 4.579339 6.840449 5.877278 7.052030 6.720073 46 H 4.595211 5.569399 4.560080 6.063522 3.781105 47 H 2.674794 8.951792 7.689755 9.110851 8.205494 48 H 2.674651 8.044783 6.757746 8.391959 6.054796 36 37 38 39 40 36 H 0.000000 37 H 1.772465 0.000000 38 H 3.983349 4.817091 0.000000 39 H 3.163984 4.705231 2.407108 0.000000 40 H 4.930439 6.132347 6.047976 4.950193 0.000000 41 H 4.515677 6.283208 4.762333 2.498999 4.299307 42 H 6.395075 7.166768 4.506314 5.343702 4.655877 43 H 6.815079 5.597183 6.652737 8.333857 9.349502 44 H 7.244948 8.325996 3.661615 4.639857 7.111147 45 H 8.019443 6.767175 7.432135 9.296569 11.174511 46 H 5.497637 4.876975 4.438348 6.027326 9.500057 47 H 9.745233 8.549148 8.806163 10.739237 13.279449 48 H 7.820757 7.165128 6.497926 8.092235 11.927385 41 42 43 44 45 41 H 0.000000 42 H 6.217417 0.000000 43 H 10.474707 7.600552 0.000000 44 H 5.768380 4.166493 9.283986 0.000000 45 H 11.644820 9.167994 2.249012 10.036055 0.000000 46 H 8.485799 8.054005 4.795213 7.513165 4.297110 47 H 13.193511 11.079863 4.699137 11.225849 2.451661 48 H 10.526553 10.199362 6.344908 9.055437 4.958901 46 47 48 46 H 0.000000 47 H 4.956738 0.000000 48 H 2.479532 4.305454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757775 0.0624037 0.0596405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4836851048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000069 0.000043 0.000015 Rot= 1.000000 -0.000047 0.000057 -0.000166 Ang= -0.02 deg. B after Tr= -0.001892 0.004731 0.013210 Rot= 0.999999 0.001133 0.000141 -0.000182 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41649228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3482 3056. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3142 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127084 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 0.000016471 0.000000001 0.000004245 2 9 0.000004828 0.000002159 -0.000010517 3 9 -0.000002895 0.000000636 -0.000000581 4 8 0.000009675 0.000016288 0.000005576 5 7 0.000013914 0.000004892 -0.000014053 6 7 0.000001612 -0.000009358 -0.000027321 7 7 0.000002824 0.000006857 0.000022132 8 7 -0.000015676 0.000023320 0.000013100 9 7 0.000007908 0.000003777 -0.000008476 10 6 -0.000023027 -0.000010676 -0.000002586 11 6 -0.000002699 -0.000001836 -0.000016819 12 6 -0.000009551 -0.000017943 0.000011310 13 6 0.000016184 0.000010554 0.000018385 14 6 0.000001763 0.000019107 0.000009573 15 6 -0.000011892 -0.000000500 0.000004410 16 6 0.000007923 0.000002258 0.000000082 17 6 0.000011635 -0.000000866 0.000013816 18 6 0.000006211 0.000005777 0.000004754 19 6 -0.000002101 -0.000002591 -0.000003615 20 6 -0.000000249 0.000005407 -0.000003853 21 6 0.000004421 -0.000007856 -0.000003413 22 6 0.000011769 -0.000002776 -0.000015102 23 6 -0.000000473 -0.000001047 0.000006518 24 6 -0.000003948 0.000002696 -0.000002844 25 6 -0.000007011 -0.000022336 -0.000002009 26 6 -0.000034087 -0.000015585 -0.000002634 27 6 -0.000005460 -0.000007351 0.000031028 28 6 0.000024453 0.000012656 -0.000028940 29 6 0.000007465 0.000008079 -0.000012485 30 6 -0.000003997 -0.000004285 0.000011244 31 6 -0.000001946 0.000002288 0.000009517 32 1 -0.000008074 -0.000006414 -0.000002597 33 1 0.000000630 -0.000007275 -0.000002697 34 1 0.000000143 -0.000000855 0.000005162 35 1 0.000000160 0.000000049 -0.000004047 36 1 -0.000001439 0.000000374 -0.000004742 37 1 0.000003016 -0.000001050 -0.000002532 38 1 -0.000003697 -0.000005600 -0.000006703 39 1 -0.000007178 0.000000348 -0.000007703 40 1 -0.000000550 -0.000000228 -0.000005084 41 1 0.000002468 0.000003730 0.000003697 42 1 0.000005877 -0.000005718 0.000003394 43 1 0.000005110 -0.000005392 0.000000787 44 1 -0.000000160 0.000002466 0.000008268 45 1 -0.000021547 0.000000555 0.000004622 46 1 0.000001434 0.000003364 -0.000002628 47 1 -0.000001998 -0.000000469 -0.000005993 48 1 0.000001760 0.000000371 0.000008356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034087 RMS 0.000009910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051085 RMS 0.000008935 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 Update second derivatives 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 25 26 27 28 29 23 30 ITU= 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00009 0.00043 0.00365 0.00410 Eigenvalues --- 0.00710 0.00977 0.01084 0.01267 0.01476 Eigenvalues --- 0.01683 0.01724 0.01831 0.01952 0.02048 Eigenvalues --- 0.02073 0.02123 0.02138 0.02149 0.02171 Eigenvalues --- 0.02179 0.02186 0.02195 0.02203 0.02229 Eigenvalues --- 0.02244 0.02244 0.02269 0.02277 0.02290 Eigenvalues --- 0.02462 0.02510 0.02589 0.02822 0.03750 Eigenvalues --- 0.04735 0.04838 0.04904 0.05272 0.05567 Eigenvalues --- 0.05680 0.05728 0.05778 0.05962 0.06622 Eigenvalues --- 0.06989 0.07172 0.08163 0.09419 0.09587 Eigenvalues --- 0.12645 0.14373 0.15249 0.15799 0.15882 Eigenvalues --- 0.15946 0.15996 0.16001 0.16003 0.16011 Eigenvalues --- 0.16025 0.16055 0.16178 0.16674 0.16951 Eigenvalues --- 0.17288 0.17837 0.19041 0.19834 0.21526 Eigenvalues --- 0.21987 0.22525 0.22605 0.23471 0.23592 Eigenvalues --- 0.23831 0.24204 0.24428 0.24813 0.24951 Eigenvalues --- 0.25019 0.25111 0.25263 0.25916 0.26037 Eigenvalues --- 0.27072 0.28352 0.29236 0.29750 0.31281 Eigenvalues --- 0.31670 0.32810 0.33298 0.34379 0.34448 Eigenvalues --- 0.34473 0.34566 0.34754 0.34806 0.35302 Eigenvalues --- 0.35360 0.35398 0.35406 0.35475 0.35504 Eigenvalues --- 0.35591 0.35695 0.35836 0.35999 0.36212 Eigenvalues --- 0.37820 0.41121 0.41813 0.42175 0.42568 Eigenvalues --- 0.43178 0.43313 0.44565 0.45335 0.46171 Eigenvalues --- 0.46528 0.46946 0.47531 0.47649 0.48041 Eigenvalues --- 0.48509 0.48749 0.50215 0.51564 0.52200 Eigenvalues --- 0.54087 0.54831 0.57481 0.59594 0.61595 Eigenvalues --- 0.63839 0.72699 1.28479 RFO step: Lambda=-9.76494880D-06 EMin= 1.99505424D-05 Quartic linear search produced a step of -0.00157. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.06075147 RMS(Int)= 0.00104110 Iteration 2 RMS(Cart)= 0.00179810 RMS(Int)= 0.00004472 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00004471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30118 0.00001 -0.00000 -0.00837 -0.00838 3.29280 R2 3.23237 -0.00001 0.00000 0.00259 0.00259 3.23497 R3 2.55166 -0.00001 -0.00000 -0.00279 -0.00279 2.54888 R4 2.53100 0.00000 0.00000 0.00263 0.00263 2.53363 R5 2.65413 0.00001 0.00000 0.00493 0.00493 2.65906 R6 1.84550 -0.00001 0.00000 0.00029 0.00029 1.84578 R7 2.55036 -0.00001 0.00000 0.00297 0.00301 2.55338 R8 2.73665 0.00001 0.00000 -0.00227 -0.00227 2.73437 R9 2.53371 -0.00000 -0.00000 -0.00142 -0.00136 2.53235 R10 2.45372 0.00001 0.00000 0.00380 0.00379 2.45750 R11 2.60124 0.00001 -0.00000 -0.00264 -0.00263 2.59861 R12 2.49964 0.00000 0.00000 0.00162 0.00158 2.50122 R13 2.50133 0.00001 0.00000 0.00047 0.00047 2.50180 R14 2.55599 0.00001 -0.00000 -0.00227 -0.00234 2.55366 R15 2.19714 0.00001 -0.00000 -0.00034 -0.00034 2.19681 R16 2.94781 -0.00001 -0.00000 -0.00439 -0.00439 2.94343 R17 2.92115 -0.00001 -0.00000 0.00097 0.00097 2.92212 R18 2.89788 -0.00003 -0.00000 0.00343 0.00343 2.90131 R19 2.89057 -0.00002 0.00000 0.00193 0.00193 2.89250 R20 2.84347 -0.00000 0.00000 0.00152 0.00152 2.84499 R21 2.06793 0.00001 0.00000 0.00022 0.00022 2.06815 R22 2.06558 -0.00000 0.00000 -0.00045 -0.00045 2.06513 R23 2.05969 0.00000 0.00000 -0.00035 -0.00035 2.05934 R24 2.63657 -0.00001 0.00000 0.00398 0.00398 2.64055 R25 2.63857 -0.00001 -0.00000 -0.00291 -0.00291 2.63565 R26 2.06172 0.00000 -0.00000 0.00004 0.00004 2.06176 R27 2.06546 0.00000 0.00000 -0.00026 -0.00026 2.06520 R28 2.06550 0.00000 0.00000 -0.00051 -0.00051 2.06499 R29 2.61656 0.00000 0.00000 -0.00134 -0.00134 2.61522 R30 2.62896 -0.00000 0.00000 0.00237 0.00237 2.63132 R31 2.04877 0.00000 0.00000 0.00023 0.00023 2.04899 R32 2.59455 -0.00002 0.00000 0.00024 0.00025 2.59480 R33 2.77725 -0.00003 -0.00000 -0.00045 -0.00045 2.77681 R34 2.62015 -0.00001 -0.00000 0.00155 0.00155 2.62170 R35 2.04742 -0.00000 -0.00000 0.00022 0.00022 2.04764 R36 2.61851 0.00000 -0.00000 -0.00281 -0.00281 2.61570 R37 2.04871 -0.00000 -0.00000 0.00004 0.00004 2.04874 R38 2.04319 -0.00000 0.00000 -0.00019 -0.00019 2.04299 R39 2.04211 0.00001 0.00000 0.00108 0.00108 2.04320 R40 2.65121 -0.00003 -0.00000 -0.00111 -0.00111 2.65010 R41 2.65019 -0.00002 -0.00000 0.00002 0.00003 2.65022 R42 2.04369 -0.00000 0.00000 0.00013 0.00013 2.04382 R43 2.61605 0.00003 -0.00000 -0.00100 -0.00100 2.61505 R44 2.05013 0.00001 0.00000 0.00060 0.00060 2.05073 R45 2.61779 0.00001 0.00000 0.00002 0.00001 2.61781 R46 2.04864 -0.00000 0.00000 -0.00094 -0.00094 2.04769 R47 2.65023 -0.00002 -0.00000 0.00143 0.00142 2.65165 R48 2.04980 -0.00000 0.00000 0.00061 0.00061 2.05041 R49 2.64792 0.00000 -0.00000 0.00054 0.00054 2.64846 R50 2.05008 -0.00001 0.00000 0.00067 0.00067 2.05075 R51 2.69905 0.00001 0.00000 -0.00073 -0.00073 2.69832 A1 1.56381 0.00000 0.00000 0.00194 0.00194 1.56575 A2 1.86918 0.00001 -0.00000 -0.00151 -0.00151 1.86768 A3 2.09764 0.00002 0.00000 -0.00532 -0.00572 2.09193 A4 1.91099 -0.00000 -0.00000 0.00117 0.00099 1.91198 A5 2.27387 -0.00002 0.00000 0.00250 0.00208 2.27595 A6 1.95562 -0.00002 -0.00000 -0.00553 -0.00552 1.95010 A7 1.79359 0.00000 0.00000 -0.00278 -0.00267 1.79092 A8 1.79157 -0.00002 0.00000 0.00023 0.00021 1.79179 A9 1.87375 0.00000 0.00000 0.00319 0.00319 1.87694 A10 1.90499 0.00000 0.00000 -0.00066 -0.00066 1.90433 A11 1.93156 0.00000 -0.00000 -0.00353 -0.00353 1.92803 A12 1.91955 -0.00000 0.00000 -0.00123 -0.00123 1.91832 A13 1.90870 0.00000 0.00000 0.00120 0.00120 1.90990 A14 1.92466 -0.00000 -0.00000 0.00106 0.00106 1.92571 A15 1.94178 0.00001 -0.00000 0.00042 0.00041 1.94219 A16 1.96982 -0.00001 0.00000 0.00325 0.00325 1.97308 A17 1.85532 -0.00000 0.00000 -0.00191 -0.00191 1.85341 A18 1.92043 -0.00000 0.00000 0.00071 0.00070 1.92114 A19 1.90025 -0.00000 -0.00000 -0.00100 -0.00100 1.89925 A20 1.87267 0.00001 -0.00000 -0.00180 -0.00180 1.87087 A21 1.94436 -0.00000 0.00000 -0.00053 -0.00053 1.94383 A22 1.89313 0.00001 -0.00000 -0.00139 -0.00139 1.89173 A23 1.87758 -0.00000 -0.00000 0.00184 0.00184 1.87942 A24 1.89643 -0.00001 0.00000 -0.00119 -0.00119 1.89524 A25 1.94573 0.00001 -0.00000 0.00146 0.00146 1.94719 A26 1.90567 -0.00000 -0.00000 -0.00025 -0.00025 1.90542 A27 2.14679 -0.00001 -0.00000 -0.00234 -0.00235 2.14444 A28 2.10650 0.00001 0.00000 0.00009 0.00008 2.10658 A29 2.02990 0.00000 0.00000 0.00225 0.00225 2.03214 A30 1.92539 0.00000 -0.00000 -0.00081 -0.00081 1.92458 A31 1.93062 0.00000 -0.00000 -0.00236 -0.00236 1.92825 A32 1.92002 -0.00000 0.00000 0.00039 0.00039 1.92041 A33 1.89951 -0.00000 -0.00000 0.00026 0.00026 1.89977 A34 1.89644 -0.00000 0.00000 0.00190 0.00190 1.89834 A35 1.89111 0.00000 0.00000 0.00072 0.00072 1.89183 A36 1.98258 0.00000 0.00000 0.00302 0.00301 1.98559 A37 2.10885 0.00001 -0.00000 -0.00399 -0.00399 2.10486 A38 2.19145 -0.00001 0.00000 0.00080 0.00079 2.19225 A39 2.08248 -0.00001 0.00000 0.00140 0.00140 2.08388 A40 2.04280 0.00001 0.00000 0.00155 0.00155 2.04436 A41 2.15790 0.00000 -0.00000 -0.00296 -0.00296 2.15494 A42 2.13398 -0.00000 -0.00000 -0.00013 -0.00013 2.13385 A43 2.05655 0.00001 0.00000 -0.00216 -0.00216 2.05439 A44 2.09263 -0.00001 0.00000 0.00229 0.00229 2.09491 A45 2.00049 0.00002 0.00000 0.00606 0.00607 2.00656 A46 2.07724 0.00003 0.00000 0.01010 0.01006 2.08730 A47 2.20546 -0.00005 -0.00000 -0.01615 -0.01619 2.18927 A48 2.04861 -0.00000 -0.00000 0.00017 0.00018 2.04878 A49 2.11045 0.00000 -0.00000 -0.00000 -0.00000 2.11045 A50 2.12412 -0.00000 0.00000 -0.00017 -0.00017 2.12395 A51 2.06647 0.00000 -0.00000 -0.00168 -0.00169 2.06479 A52 2.12153 -0.00000 -0.00000 0.00026 0.00026 2.12179 A53 2.09518 0.00000 0.00000 0.00142 0.00142 2.09661 A54 1.92674 0.00001 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0.00210 -0.00000 0.00000 0.00070 0.00069 0.00279 D80 -3.13949 0.00000 -0.00000 -0.00085 -0.00085 -3.14034 D81 -0.00050 -0.00000 -0.00000 -0.00146 -0.00146 -0.00196 D82 -3.14081 0.00000 -0.00000 -0.00080 -0.00080 3.14158 D83 3.13266 -0.00000 -0.00000 -0.00124 -0.00124 3.13142 D84 -0.00765 -0.00000 -0.00000 -0.00057 -0.00057 -0.00822 D85 0.00060 -0.00000 -0.00000 0.00266 0.00265 0.00325 D86 3.14128 -0.00000 0.00000 -0.01222 -0.01215 3.12913 D87 -3.14155 0.00000 -0.00000 0.01513 0.01505 -3.12649 D88 -0.00086 -0.00000 0.00000 0.00025 0.00025 -0.00061 D89 -3.09896 -0.00000 0.00000 -0.06171 -0.06173 3.12250 D90 0.04308 -0.00000 0.00000 -0.06953 -0.06953 -0.02645 D91 0.04321 -0.00001 0.00000 -0.07467 -0.07466 -0.03145 D92 -3.09794 -0.00001 0.00000 -0.08249 -0.08246 3.10279 D93 -3.14148 0.00000 0.00000 -0.00012 -0.00012 3.14158 D94 0.00151 0.00000 0.00000 0.00122 0.00122 0.00272 D95 0.00010 -0.00000 0.00000 0.00143 0.00143 0.00154 D96 -3.14009 -0.00000 0.00000 0.00277 0.00277 -3.13732 D97 3.14073 0.00000 -0.00000 0.00051 0.00051 3.14124 D98 -0.00227 0.00000 -0.00000 -0.00085 -0.00085 -0.00312 D99 -0.00212 -0.00000 -0.00000 -0.00015 -0.00015 -0.00227 D100 3.13806 -0.00000 -0.00000 -0.00150 -0.00150 3.13656 D101 -3.13969 -0.00000 0.00000 -0.00849 -0.00845 3.13505 D102 0.00509 -0.00001 0.00000 -0.01247 -0.01242 -0.00732 D103 0.00146 -0.00000 0.00000 -0.00072 -0.00072 0.00074 D104 -3.13694 -0.00000 0.00000 -0.00470 -0.00469 3.14155 D105 3.14010 0.00000 -0.00000 0.00839 0.00845 -3.13464 D106 -0.00017 0.00000 -0.00000 0.01045 0.01050 0.01033 D107 -0.00106 0.00000 -0.00000 0.00082 0.00081 -0.00025 D108 -3.14133 0.00000 -0.00000 0.00287 0.00286 -3.13847 D109 -0.00085 -0.00000 -0.00000 -0.00036 -0.00035 -0.00121 D110 -3.14097 -0.00000 0.00000 -0.00190 -0.00191 3.14031 D111 3.13761 0.00000 -0.00000 0.00352 0.00356 3.14116 D112 -0.00251 0.00000 -0.00000 0.00198 0.00201 -0.00050 D113 0.00006 -0.00000 0.00000 0.00017 0.00018 0.00024 D114 -3.14087 -0.00000 0.00000 -0.00131 -0.00131 3.14101 D115 3.14031 0.00000 0.00000 -0.00191 -0.00188 3.13842 D116 -0.00062 -0.00000 0.00000 -0.00339 -0.00337 -0.00399 D117 -0.00018 0.00000 -0.00000 0.00136 0.00136 0.00118 D118 -3.14136 0.00000 0.00000 0.00096 0.00096 -3.14040 D119 3.13994 0.00000 -0.00000 0.00290 0.00291 -3.14034 D120 -0.00124 0.00000 -0.00000 0.00250 0.00250 0.00126 D121 0.00057 -0.00000 0.00000 -0.00127 -0.00128 -0.00070 D122 -3.14143 -0.00000 0.00000 -0.00087 -0.00087 3.14088 D123 3.14150 0.00000 0.00000 0.00020 0.00021 -3.14148 D124 -0.00050 0.00000 -0.00000 0.00061 0.00061 0.00011 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.303922 0.000006 NO RMS Displacement 0.060537 0.000004 NO Predicted change in Energy=-3.635590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780883 -1.680538 2.544038 2 9 0 -3.563083 -1.182712 1.720407 3 9 0 -6.991681 -1.118037 -1.456793 4 8 0 -0.876120 0.340374 -1.228991 5 7 0 -2.166654 2.042536 0.774928 6 7 0 1.556461 -0.978872 0.207385 7 7 0 -1.836343 2.774957 -0.311428 8 7 0 -3.614352 3.681579 0.734891 9 7 0 8.721487 0.817332 -1.670943 10 6 0 -1.562537 -0.183163 -0.117815 11 6 0 -0.878919 -1.529454 0.264630 12 6 0 -1.456228 0.814382 1.058919 13 6 0 -3.035095 -0.439641 -0.468465 14 6 0 -0.809692 -2.477732 -0.934893 15 6 0 0.492380 -1.346404 0.858412 16 6 0 -3.962513 -0.921989 0.458758 17 6 0 -3.511594 -0.203382 -1.757805 18 6 0 2.663198 -0.937635 1.022495 19 6 0 -5.292383 -1.157109 0.156452 20 6 0 -4.840114 -0.424557 -2.111352 21 6 0 -3.231602 2.589122 1.377335 22 6 0 2.432801 -1.285367 2.330710 23 6 0 -5.707326 -0.897362 -1.141653 24 6 0 3.965295 -0.554678 0.459387 25 6 0 -2.736967 3.744673 -0.290938 26 6 0 5.108968 -0.480643 1.267583 27 6 0 4.081136 -0.264694 -0.907842 28 6 0 6.335057 -0.127084 0.732162 29 6 0 5.303229 0.089819 -1.455401 30 6 0 6.439020 0.160348 -0.637338 31 6 0 7.701216 0.524431 -1.196956 32 1 0 -1.508047 -1.982587 1.037041 33 1 0 -0.402060 1.054731 1.217721 34 1 0 -1.870313 0.397041 1.976488 35 1 0 -0.158195 -2.064460 -1.706334 36 1 0 -1.805220 -2.631546 -1.358688 37 1 0 -0.414077 -3.447453 -0.623079 38 1 0 -1.090002 1.292333 -1.274427 39 1 0 -2.806066 0.157719 -2.497736 40 1 0 -5.976739 -1.530868 0.908832 41 1 0 -5.198547 -0.237053 -3.117208 42 1 0 -3.676980 2.181316 2.274064 43 1 0 3.133611 -1.340300 3.152213 44 1 0 -2.747262 4.522702 -1.042136 45 1 0 5.037285 -0.701755 2.327598 46 1 0 3.198563 -0.318226 -1.534237 47 1 0 7.214370 -0.071234 1.365391 48 1 0 5.383348 0.311956 -2.514608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449296 0.000000 3 F 8.759897 4.674833 0.000000 4 O 4.589715 4.270656 6.291180 0.000000 5 N 5.067445 3.639528 6.184714 2.928911 0.000000 6 N 2.560039 5.342333 8.709742 3.117858 4.828312 7 N 5.903811 4.772119 6.560852 2.773291 1.351190 8 N 7.165431 4.963385 6.264674 4.745355 2.187212 9 N 9.330520 12.900081 15.833356 9.619608 11.226531 10 C 3.849573 2.894882 5.669432 1.407114 2.472990 11 C 2.823733 3.073150 6.363837 2.393150 3.831159 12 C 3.665360 2.977379 6.379992 2.407434 1.446969 13 C 5.017638 2.371093 4.134197 2.418263 2.908852 14 C 3.907480 4.038422 6.351231 2.834189 5.019726 15 C 1.742474 4.149291 7.837315 3.012517 4.308404 16 C 5.236754 1.348807 3.589377 3.737362 3.480443 17 C 6.254054 3.613820 3.610846 2.742451 3.642491 18 C 2.531819 6.270066 9.969760 4.385119 5.680685 19 C 6.546686 2.331756 2.343438 4.864698 4.515576 20 C 7.405792 4.109499 2.353424 4.132424 4.643764 21 C 5.974213 3.801882 5.992788 4.171102 1.340062 22 C 1.711871 6.027739 10.158447 5.124789 5.886457 23 C 7.502969 3.587561 1.340738 4.988003 4.985243 24 C 3.969107 7.659052 11.137524 5.204905 6.666774 25 C 7.060118 5.385823 6.565650 3.991484 2.087725 26 C 4.669198 8.712200 12.419912 6.536684 7.716464 27 C 4.981140 8.135387 11.119209 5.004361 6.869490 28 C 6.045243 10.003207 13.541619 7.487704 8.774290 29 C 6.291366 9.503504 12.354098 6.188570 8.036580 30 C 6.747187 10.363630 13.516268 7.341235 8.921589 31 C 8.169941 11.760518 14.786698 8.579371 10.176828 32 H 2.757077 2.308671 6.085794 3.306112 4.087063 33 H 3.261926 3.905242 7.436199 2.592573 2.070173 34 H 3.415741 2.329520 6.349117 3.356595 2.058937 35 H 4.369774 4.910530 6.903226 2.554702 5.201729 36 H 4.777407 3.830147 5.403676 3.116465 5.150727 37 H 3.818448 4.531800 7.027527 3.863709 5.930086 38 H 5.188337 4.605541 6.377536 0.976747 2.433483 39 H 6.454833 4.490274 4.497832 2.316844 3.830367 40 H 6.954262 2.570137 2.607051 5.838505 5.225313 41 H 8.359841 5.193412 2.597776 4.752069 5.434853 42 H 5.904180 3.411186 5.982664 4.848224 2.132547 43 H 2.453766 6.849862 11.127169 6.172322 6.722192 44 H 7.986779 6.391319 7.071419 4.585625 3.128906 45 H 4.372850 8.635180 12.617089 6.978805 7.863755 46 H 4.932889 7.553800 10.221877 4.138837 6.300078 47 H 6.735638 10.840429 14.521446 8.506249 9.634328 48 H 7.123385 10.010395 12.502208 6.390193 8.415372 6 7 8 9 10 6 N 0.000000 7 N 5.086406 0.000000 8 N 6.981073 2.253456 0.000000 9 N 7.621814 10.823509 12.890495 0.000000 10 C 3.235284 2.977067 4.457946 10.448652 0.000000 11 C 2.497498 4.447073 5.904118 10.070831 1.557594 12 C 3.607931 2.422023 3.603237 10.537458 1.546319 13 C 4.672252 3.434430 4.332212 11.884576 1.535306 14 C 3.024907 5.388271 6.970753 10.111507 2.549399 15 C 1.300455 4.876176 6.493159 8.876800 2.555158 16 C 5.524989 4.333727 4.624965 12.978625 2.576468 17 C 5.490769 3.710657 4.617035 12.275897 2.547311 18 C 1.375126 5.984026 7.799198 6.858380 4.441438 19 C 6.851353 5.255879 5.153957 14.269770 3.864653 20 C 6.826418 4.743338 5.144312 13.625464 3.843822 21 C 6.084810 2.198454 1.323894 12.462245 3.564662 22 C 2.317416 6.456989 7.986567 7.744813 4.813819 23 C 7.388448 5.399974 5.372957 14.539978 4.328695 24 C 2.458846 6.733471 8.687510 5.389070 5.570288 25 C 6.402635 1.323591 1.351336 11.906717 4.103310 26 C 3.740663 7.831319 9.680092 4.834249 6.820323 27 C 2.850923 6.679202 8.802964 4.825553 5.699283 28 C 4.882203 8.733997 10.653481 3.515946 7.943399 29 C 4.236181 7.713114 9.860090 3.501459 7.000171 30 C 5.084364 8.684701 10.740222 2.590293 8.025760 31 C 6.479977 9.839414 11.905532 1.162500 9.353200 32 H 3.329713 4.955842 6.050669 10.946053 2.138829 33 H 2.998687 2.711944 4.177592 9.572869 2.159339 34 H 4.094588 3.300030 3.920641 11.210113 2.194874 35 H 2.789421 5.308664 7.135935 9.335669 2.834581 36 H 4.060150 5.507086 6.892864 11.081688 2.755583 37 H 3.265974 6.390489 7.931515 10.136318 3.497119 38 H 3.789183 1.919002 4.014748 9.830979 1.933423 39 H 5.257487 3.545454 4.849824 11.575972 2.706767 40 H 7.585897 6.096888 5.725446 15.106526 4.728160 41 H 7.565273 5.314981 5.718743 14.034627 4.713791 42 H 6.453438 3.228796 2.150294 13.082260 3.972747 43 H 3.360066 7.323428 8.752012 7.690420 5.838310 44 H 7.095820 2.101981 2.148758 12.068860 4.939951 45 H 4.085123 8.142404 9.828588 5.645290 7.057382 46 H 2.483183 6.034345 8.219683 5.640112 4.969161 47 H 5.846085 9.634725 11.477907 3.504322 8.902052 48 H 4.870375 7.940046 10.142594 3.479992 7.364447 11 12 13 14 15 11 C 0.000000 12 C 2.541210 0.000000 13 C 2.524721 2.529486 0.000000 14 C 1.530646 3.902731 3.053488 0.000000 15 C 1.505505 2.916551 3.876326 2.488219 0.000000 16 C 3.148849 3.107514 1.397320 3.781914 4.492875 17 C 3.574869 3.632397 1.394728 3.626310 4.917611 18 C 3.670314 4.476669 5.911135 4.273667 2.215054 19 C 4.430464 4.406508 2.449618 4.798917 5.830272 20 C 4.749437 4.799612 2.440778 4.673744 6.172908 21 C 4.871950 2.530423 3.552323 6.073306 5.442948 22 C 3.910978 4.599015 6.200687 4.753909 2.436518 23 C 5.068599 5.083741 2.793476 5.150451 6.529798 24 C 4.945152 5.623760 7.062550 5.333165 3.584297 25 C 5.619379 3.471169 4.198676 6.545791 6.137487 26 C 6.161227 6.694956 8.327144 6.623428 4.714854 27 C 5.251329 5.974525 7.131929 5.368283 4.143539 28 C 7.363876 7.854759 9.451928 7.704028 5.969887 29 C 6.618120 7.248245 8.413206 6.650643 5.528176 30 C 7.564470 8.101851 9.494597 7.719574 6.314277 31 C 8.942785 9.435668 10.804097 9.028688 7.726051 32 H 1.094418 2.797535 2.641800 2.149742 2.106739 33 H 2.795316 1.092820 3.465436 4.156705 2.587387 34 H 2.761287 1.089758 2.834528 4.226745 3.141977 35 H 2.165728 4.197529 3.528302 1.091038 2.741674 36 H 2.169747 4.223866 2.666371 1.092858 3.441815 37 H 2.163983 4.698769 3.992565 1.092748 2.725965 38 H 3.221139 2.409785 2.726298 3.795687 3.743776 39 H 3.767110 3.860449 2.127730 3.656992 4.940229 40 H 5.138363 5.094874 3.426513 5.567248 6.471946 41 H 5.636162 5.705306 3.425990 5.389359 7.030140 42 H 5.063279 2.876948 3.847454 6.342356 5.642025 43 H 4.947152 5.485540 7.209260 5.792048 3.498237 44 H 6.467376 4.453409 5.003679 7.264417 6.968054 45 H 6.319999 6.787778 8.546929 6.927126 4.819776 46 H 4.618317 5.447416 6.325275 4.592253 3.755708 47 H 8.296952 8.721095 10.418747 8.687238 6.860629 48 H 7.094431 7.733197 8.696079 6.973637 6.168386 16 17 18 19 20 16 C 0.000000 17 C 2.373367 0.000000 18 C 6.649669 6.811553 0.000000 19 C 1.383916 2.783018 8.005590 0.000000 20 C 2.760994 1.392437 8.147634 2.425720 0.000000 21 C 3.702150 4.207799 6.878415 4.446529 4.882675 22 C 6.673551 7.295373 1.373108 8.026351 8.565524 23 C 2.367762 2.383798 8.645857 1.387344 1.384167 24 C 7.936313 7.806613 1.469422 9.282203 9.173923 25 C 4.882800 4.282392 7.267111 5.545969 5.011947 26 C 9.118156 9.140237 2.500140 10.482382 10.507359 27 C 8.185348 7.640401 2.487890 9.475863 9.003482 28 C 10.331823 10.156883 3.771449 11.687162 11.535099 29 C 9.515342 8.824880 3.763694 10.789805 10.177537 30 C 10.514978 10.020102 4.268190 11.831805 11.390070 31 C 11.869124 11.250394 5.696071 13.171671 12.610379 32 H 2.735632 3.871812 4.300166 3.972159 4.841746 33 H 4.142496 4.483949 3.661071 5.471178 5.741720 34 H 2.901835 4.123015 4.821223 4.175940 5.119100 35 H 4.523903 3.835563 4.083687 5.536529 4.977318 36 H 3.298425 2.994493 5.339113 4.077980 3.827255 37 H 4.487732 4.626684 4.298456 5.445293 5.562613 38 H 4.019760 2.887027 4.933063 5.070226 4.208503 39 H 3.353207 1.084280 6.595807 3.867204 2.150742 40 H 2.151838 3.866537 8.661026 1.083565 3.411356 41 H 3.845055 2.166777 8.912631 3.401788 1.084149 42 H 3.606573 4.687228 7.175803 4.270701 5.232144 43 H 7.601623 8.340240 2.217911 8.944581 9.598125 44 H 5.777039 4.840687 7.959339 6.338336 5.477100 45 H 9.194424 9.488004 2.719416 10.565191 10.832549 46 H 7.457719 6.714862 2.684615 8.698179 8.060068 47 H 11.245821 11.172202 4.645578 12.611880 12.550823 48 H 9.884769 8.941941 4.633766 11.102430 10.257887 21 22 23 24 25 21 C 0.000000 22 C 6.928639 0.000000 23 C 4.962871 8.858303 0.000000 24 C 7.907049 2.526716 9.810217 0.000000 25 C 2.088802 7.674688 5.576311 7.997983 0.000000 26 C 8.888229 2.989932 11.089198 1.402374 9.046601 27 C 8.175722 3.774520 9.811673 1.402435 7.933607 28 C 9.965690 4.373166 12.211614 2.423430 9.916595 29 C 9.333501 4.946224 11.059173 2.423191 8.908349 30 C 10.172452 5.191261 12.202738 2.798818 9.857288 31 C 11.420001 6.593633 13.483826 4.226707 10.961136 32 H 4.897649 4.205946 4.853696 5.685955 6.006270 33 H 3.222754 3.840734 6.125616 4.715830 3.868285 34 H 2.649021 4.633871 5.110866 6.104235 4.135088 35 H 6.372651 4.859832 5.698583 4.896219 6.511486 36 H 6.064302 5.777947 4.275620 6.396688 6.531800 37 H 6.955597 4.637262 5.898336 5.358990 7.565237 38 H 3.646910 5.661420 5.111955 5.654519 3.113474 39 H 4.594451 7.269258 3.371865 7.423167 4.212003 40 H 4.972886 8.532431 2.162961 9.999949 6.306100 41 H 5.661896 9.434842 2.144221 9.842201 5.468210 42 H 1.081106 7.024993 5.026698 8.317637 3.147530 43 H 7.688074 1.081213 9.838478 2.925784 8.495642 44 H 3.134830 8.481911 6.176487 8.549432 1.081543 45 H 8.950271 2.669073 11.292504 2.158937 9.330940 46 H 7.633934 4.057039 8.933330 2.149028 7.299552 47 H 10.779423 5.026864 13.188555 3.407499 10.785809 48 H 9.723686 5.893579 11.240575 3.406843 9.092182 26 27 28 29 30 26 C 0.000000 27 C 2.415688 0.000000 28 C 1.383826 2.790826 0.000000 29 C 2.788872 1.385284 2.428403 0.000000 30 C 2.410111 2.411110 1.403195 1.401507 0.000000 31 C 3.715357 3.716354 2.452011 2.450719 1.427889 32 H 6.789247 6.162199 8.065366 7.543250 8.399500 33 H 5.721127 5.133998 6.857200 6.373927 7.144336 34 H 7.069883 6.646578 8.315717 7.958138 8.713962 35 H 6.252653 4.674256 7.201528 5.876312 7.043846 36 H 7.702577 6.360380 8.769726 7.612177 8.733986 37 H 6.548328 5.515250 7.642796 6.774411 7.744764 38 H 6.930547 5.412890 7.821293 6.507856 7.640251 39 H 8.788225 7.080942 9.699148 8.176291 9.430413 40 H 11.141121 10.298755 12.392826 11.638467 12.625448 41 H 11.204044 9.539108 12.159513 10.637469 11.905488 42 H 9.235363 8.734750 10.389758 9.946227 10.718864 43 H 2.862320 4.305668 4.192589 5.289857 5.247702 44 H 9.596282 8.340517 10.356504 9.199547 10.177514 45 H 1.085201 3.401957 2.135387 3.874067 3.391007 46 H 3.395029 1.083592 3.874363 2.145306 3.396177 47 H 2.147067 3.875844 1.085030 3.411050 2.160029 48 H 3.874076 2.147086 3.411747 1.085212 2.159066 31 32 33 34 35 31 C 0.000000 32 H 9.802368 0.000000 33 H 8.472010 3.237461 0.000000 34 H 10.084699 2.583879 1.778779 0.000000 35 H 8.290486 3.058580 4.282397 4.749055 0.000000 36 H 10.017918 2.499795 4.711197 4.505550 1.776271 37 H 9.053352 2.469534 4.863985 4.864001 1.775271 38 H 8.825032 4.030229 2.596250 3.461052 3.510394 39 H 10.593841 4.331329 4.515362 4.577291 3.546212 40 H 13.990892 4.493295 6.152868 4.660414 6.401506 41 H 13.064116 5.824471 6.592921 6.117594 5.543928 42 H 12.010687 4.855161 3.620796 2.556606 6.800886 43 H 6.576892 5.141155 4.688219 5.425859 5.913195 44 H 11.188425 6.940996 4.757495 5.186735 7.108808 45 H 4.585034 6.793191 5.822675 7.003252 6.717335 46 H 4.593225 5.615492 4.735268 6.207279 3.787713 47 H 2.675342 8.935415 7.700623 9.117247 8.231838 48 H 2.674671 8.085201 6.924806 8.531869 6.083532 36 37 38 39 40 36 H 0.000000 37 H 1.772598 0.000000 38 H 3.989419 4.831842 0.000000 39 H 3.174763 4.715211 2.393473 0.000000 40 H 4.873880 6.079742 6.051222 4.950677 0.000000 41 H 4.510061 6.278415 4.755524 2.502710 4.299830 42 H 6.313796 7.122009 4.480462 5.255808 4.575266 43 H 6.812313 5.592765 6.660691 8.333412 9.384432 44 H 7.222944 8.315211 3.638099 4.601664 7.133128 45 H 8.008288 6.779580 7.382046 9.248821 11.135935 46 H 5.515443 4.865536 4.588375 6.100034 9.572108 47 H 9.763647 8.575901 8.819894 10.741755 13.279471 48 H 7.853399 7.163880 6.663591 8.190884 12.006978 41 42 43 44 45 41 H 0.000000 42 H 6.101598 0.000000 43 H 10.485593 7.717324 0.000000 44 H 5.741950 4.164571 9.303335 0.000000 45 H 11.603194 9.178964 2.170646 9.962391 0.000000 46 H 8.545399 8.247664 4.797048 7.683072 4.294387 47 H 13.198549 11.158906 4.632047 11.230964 2.462336 48 H 10.613249 10.417075 6.316972 9.273909 4.959267 46 47 48 46 H 0.000000 47 H 4.959390 0.000000 48 H 2.476196 4.307420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2791355 0.0617475 0.0592355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8061354231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.005570 -0.004406 -0.002309 Rot= 1.000000 -0.000229 -0.000166 0.000163 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3507 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2904 1149. Error on total polarization charges = 0.01064 SCF Done: E(RPBE1PBE) = -1793.75099199 A.U. after 10 cycles NFock= 10 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 0.001163784 -0.000062587 0.001866538 2 9 0.000317516 0.000241600 0.000803196 3 9 0.000912660 0.000197665 0.000129353 4 8 -0.000755609 -0.000843717 0.001515139 5 7 0.000126896 -0.000919641 -0.001841633 6 7 -0.000791660 -0.000800974 0.000676443 7 7 -0.001351974 0.000394855 0.001081262 8 7 -0.000661418 -0.000171351 0.000212636 9 7 0.000681032 0.000260795 0.000438103 10 6 -0.000384608 0.001031552 -0.001719499 11 6 0.000340721 -0.000548988 -0.000330407 12 6 0.000221707 -0.000143791 0.000242190 13 6 0.000644631 -0.000672256 0.002486562 14 6 0.000051906 0.000666121 0.000447655 15 6 -0.000119178 0.000497332 -0.002227916 16 6 0.000496628 0.000637071 -0.002034738 17 6 -0.000719416 0.000300524 -0.000653097 18 6 0.001670574 0.000332973 0.000429714 19 6 -0.000257281 -0.000016426 -0.000259411 20 6 0.001304454 0.000387846 -0.000249352 21 6 0.000191297 0.001411902 0.000835698 22 6 -0.001714839 -0.000442113 -0.000619484 23 6 -0.001728635 -0.000653274 0.000711305 24 6 -0.000602201 -0.000308237 -0.000555599 25 6 0.001126515 0.000191197 -0.000857943 26 6 -0.000039058 0.000103146 -0.000202682 27 6 0.000126345 0.000280744 0.001048188 28 6 0.000282115 0.000087318 -0.000214808 29 6 0.000240523 0.000117732 -0.000422005 30 6 -0.000109531 -0.000038651 0.001025484 31 6 -0.000705297 -0.000294954 -0.001198635 32 1 0.000005983 -0.000093132 -0.000193431 33 1 0.000051570 0.000031987 0.000135884 34 1 -0.000186077 -0.000204132 0.000116310 35 1 0.000026166 -0.000095021 -0.000099656 36 1 0.000060898 -0.000195814 -0.000097435 37 1 0.000202455 -0.000081828 -0.000053819 38 1 0.000560818 -0.000053143 0.000103488 39 1 -0.000309877 -0.000062535 -0.000170149 40 1 -0.000014356 0.000052661 -0.000109130 41 1 -0.000000431 -0.000015380 0.000060220 42 1 0.000167928 -0.000555397 -0.000114612 43 1 -0.001341072 -0.000197956 0.000123454 44 1 -0.000122565 0.000025516 0.000015531 45 1 0.001415182 0.000491499 -0.000401840 46 1 -0.000452814 -0.000244171 -0.000023260 47 1 -0.000192794 -0.000040000 -0.000124716 48 1 0.000170388 0.000013433 0.000270906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486562 RMS 0.000710462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004253690 RMS 0.000618148 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 24 25 26 27 28 29 23 30 31 DE= 2.79D-04 DEPred=-3.64D-06 R=-7.67D+01 Trust test=-7.67D+01 RLast= 2.47D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00039 0.00060 0.00365 0.00495 Eigenvalues --- 0.00735 0.00882 0.01044 0.01281 0.01462 Eigenvalues --- 0.01718 0.01800 0.01823 0.01980 0.02060 Eigenvalues --- 0.02077 0.02121 0.02137 0.02161 0.02169 Eigenvalues --- 0.02180 0.02189 0.02196 0.02210 0.02229 Eigenvalues --- 0.02242 0.02251 0.02270 0.02277 0.02289 Eigenvalues --- 0.02445 0.02509 0.02675 0.02966 0.03455 Eigenvalues --- 0.04729 0.04814 0.05001 0.05502 0.05618 Eigenvalues --- 0.05711 0.05777 0.05893 0.06341 0.06870 Eigenvalues --- 0.07099 0.07881 0.08715 0.08822 0.10530 Eigenvalues --- 0.12290 0.14011 0.15352 0.15765 0.15800 Eigenvalues --- 0.15961 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16023 0.16060 0.16174 0.16690 0.16975 Eigenvalues --- 0.17398 0.18858 0.19889 0.20716 0.21534 Eigenvalues --- 0.22185 0.22345 0.22863 0.23418 0.23669 Eigenvalues --- 0.23991 0.24203 0.24662 0.24787 0.24975 Eigenvalues --- 0.25040 0.25072 0.25370 0.25872 0.26195 Eigenvalues --- 0.27191 0.28318 0.29241 0.29693 0.31251 Eigenvalues --- 0.31412 0.32406 0.32996 0.34303 0.34448 Eigenvalues --- 0.34470 0.34584 0.34748 0.34845 0.35256 Eigenvalues --- 0.35334 0.35388 0.35404 0.35476 0.35514 Eigenvalues --- 0.35598 0.35686 0.35853 0.35990 0.36306 Eigenvalues --- 0.37852 0.41094 0.41996 0.42216 0.42528 Eigenvalues --- 0.43317 0.43487 0.44454 0.45388 0.45946 Eigenvalues --- 0.46345 0.46747 0.47566 0.47606 0.47949 Eigenvalues --- 0.48661 0.48748 0.49998 0.51394 0.51726 Eigenvalues --- 0.54144 0.54446 0.57228 0.59468 0.61058 Eigenvalues --- 0.63876 0.70489 1.28392 Eigenvalue 1 is 1.50D-05 Eigenvector: D92 D91 D90 D89 D7 1 0.46485 0.45936 0.42646 0.42097 0.13465 D6 D5 D64 D68 D63 1 0.12896 0.12741 0.11778 0.11543 0.11489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 RFO step: Lambda=-5.47700143D-04. DidBck=T Rises=T En-DIIS coefs: 0.25531 0.74469 Iteration 1 RMS(Cart)= 0.04478120 RMS(Int)= 0.00064329 Iteration 2 RMS(Cart)= 0.00107914 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29280 0.00118 0.00624 0.00118 0.00743 3.30022 R2 3.23497 -0.00067 -0.00193 -0.00097 -0.00291 3.23206 R3 2.54888 0.00080 0.00208 0.00031 0.00239 2.55126 R4 2.53363 -0.00094 -0.00196 -0.00050 -0.00245 2.53117 R5 2.65906 -0.00171 -0.00367 -0.00087 -0.00454 2.65452 R6 1.84578 -0.00018 -0.00021 -0.00012 -0.00034 1.84545 R7 2.55338 -0.00048 -0.00224 -0.00061 -0.00285 2.55053 R8 2.73437 0.00072 0.00169 0.00065 0.00235 2.73672 R9 2.53235 0.00047 0.00102 0.00012 0.00114 2.53349 R10 2.45750 -0.00116 -0.00282 -0.00042 -0.00324 2.45427 R11 2.59861 0.00037 0.00196 0.00046 0.00242 2.60103 R12 2.50122 -0.00037 -0.00118 -0.00033 -0.00151 2.49971 R13 2.50180 0.00018 -0.00035 0.00024 -0.00011 2.50169 R14 2.55366 0.00062 0.00174 0.00052 0.00226 2.55592 R15 2.19681 0.00048 0.00025 0.00016 0.00041 2.19722 R16 2.94343 0.00058 0.00327 0.00037 0.00364 2.94706 R17 2.92212 -0.00014 -0.00072 -0.00022 -0.00094 2.92118 R18 2.90131 -0.00085 -0.00255 -0.00184 -0.00439 2.89691 R19 2.89250 -0.00032 -0.00144 -0.00090 -0.00234 2.89016 R20 2.84499 -0.00036 -0.00113 -0.00022 -0.00136 2.84364 R21 2.06815 -0.00010 -0.00016 0.00011 -0.00005 2.06810 R22 2.06513 0.00008 0.00034 0.00006 0.00040 2.06553 R23 2.05934 0.00025 0.00026 0.00016 0.00041 2.05976 R24 2.64055 -0.00125 -0.00296 -0.00097 -0.00393 2.63662 R25 2.63565 0.00083 0.00217 0.00039 0.00256 2.63822 R26 2.06176 0.00005 -0.00003 -0.00005 -0.00009 2.06168 R27 2.06520 0.00001 0.00019 0.00013 0.00032 2.06552 R28 2.06499 0.00013 0.00038 0.00016 0.00054 2.06554 R29 2.61522 0.00038 0.00099 0.00025 0.00125 2.61647 R30 2.63132 -0.00064 -0.00176 -0.00037 -0.00214 2.62919 R31 2.04899 -0.00011 -0.00017 -0.00004 -0.00021 2.04879 R32 2.59480 0.00076 -0.00019 0.00019 0.00000 2.59480 R33 2.77681 0.00096 0.00033 0.00033 0.00066 2.77747 R34 2.62170 -0.00047 -0.00116 -0.00031 -0.00146 2.62024 R35 2.04764 -0.00009 -0.00017 -0.00010 -0.00027 2.04737 R36 2.61570 0.00075 0.00210 0.00055 0.00264 2.61834 R37 2.04874 -0.00006 -0.00003 -0.00010 -0.00012 2.04862 R38 2.04299 0.00004 0.00014 0.00006 0.00020 2.04319 R39 2.04320 -0.00076 -0.00081 -0.00050 -0.00131 2.04189 R40 2.65010 0.00125 0.00083 0.00064 0.00146 2.65157 R41 2.65022 -0.00052 -0.00002 -0.00051 -0.00053 2.64969 R42 2.04382 0.00001 -0.00010 0.00002 -0.00008 2.04374 R43 2.61505 0.00020 0.00075 0.00034 0.00108 2.61613 R44 2.05073 -0.00058 -0.00045 -0.00030 -0.00075 2.04998 R45 2.61781 0.00023 -0.00001 0.00026 0.00025 2.61806 R46 2.04769 0.00039 0.00070 0.00030 0.00100 2.04869 R47 2.65165 -0.00059 -0.00106 -0.00054 -0.00160 2.65005 R48 2.05041 -0.00023 -0.00045 -0.00028 -0.00073 2.04968 R49 2.64846 -0.00052 -0.00040 -0.00030 -0.00070 2.64776 R50 2.05075 -0.00025 -0.00050 -0.00029 -0.00079 2.04996 R51 2.69832 0.00027 0.00054 0.00022 0.00077 2.69909 A1 1.56575 -0.00026 -0.00145 -0.00035 -0.00180 1.56395 A2 1.86768 0.00044 0.00112 -0.00021 0.00091 1.86859 A3 2.09193 0.00116 0.00426 0.00190 0.00616 2.09809 A4 1.91198 -0.00053 -0.00073 -0.00041 -0.00114 1.91084 A5 2.27595 -0.00062 -0.00155 -0.00109 -0.00263 2.27332 A6 1.95010 0.00120 0.00411 0.00118 0.00529 1.95539 A7 1.79092 0.00082 0.00199 0.00089 0.00287 1.79379 A8 1.79179 -0.00019 -0.00016 -0.00005 -0.00021 1.79158 A9 1.87694 -0.00077 -0.00238 -0.00079 -0.00317 1.87377 A10 1.90433 0.00015 0.00049 -0.00043 0.00006 1.90439 A11 1.92803 0.00058 0.00263 0.00135 0.00397 1.93200 A12 1.91832 0.00043 0.00092 0.00085 0.00176 1.92008 A13 1.90990 0.00037 -0.00089 -0.00073 -0.00163 1.90827 A14 1.92571 -0.00075 -0.00079 -0.00024 -0.00102 1.92469 A15 1.94219 0.00040 -0.00031 0.00004 -0.00027 1.94192 A16 1.97308 -0.00034 -0.00242 -0.00029 -0.00271 1.97037 A17 1.85341 0.00005 0.00142 0.00003 0.00146 1.85487 A18 1.92114 -0.00021 -0.00052 -0.00038 -0.00090 1.92023 A19 1.89925 -0.00004 0.00074 0.00003 0.00077 1.90002 A20 1.87087 0.00016 0.00134 0.00063 0.00197 1.87284 A21 1.94383 0.00026 0.00040 -0.00056 -0.00016 1.94367 A22 1.89173 0.00007 0.00104 0.00077 0.00181 1.89354 A23 1.87942 -0.00020 -0.00137 -0.00038 -0.00175 1.87767 A24 1.89524 -0.00008 0.00089 -0.00042 0.00047 1.89571 A25 1.94719 -0.00008 -0.00109 0.00052 -0.00057 1.94663 A26 1.90542 0.00004 0.00018 0.00009 0.00028 1.90570 A27 2.14444 0.00002 0.00175 -0.00032 0.00142 2.14587 A28 2.10658 0.00028 -0.00006 0.00062 0.00055 2.10713 A29 2.03214 -0.00029 -0.00167 -0.00029 -0.00197 2.03017 A30 1.92458 0.00011 0.00061 0.00051 0.00112 1.92570 A31 1.92825 0.00030 0.00176 0.00057 0.00233 1.93058 A32 1.92041 -0.00001 -0.00029 -0.00033 -0.00062 1.91979 A33 1.89977 -0.00015 -0.00019 -0.00014 -0.00034 1.89944 A34 1.89834 -0.00015 -0.00141 -0.00054 -0.00195 1.89639 A35 1.89183 -0.00011 -0.00054 -0.00009 -0.00063 1.89120 A36 1.98559 -0.00040 -0.00224 -0.00060 -0.00285 1.98274 A37 2.10486 0.00057 0.00297 0.00093 0.00390 2.10876 A38 2.19225 -0.00017 -0.00059 -0.00026 -0.00086 2.19139 A39 2.08388 -0.00048 -0.00104 -0.00090 -0.00194 2.08194 A40 2.04436 -0.00003 -0.00116 0.00031 -0.00084 2.04351 A41 2.15494 0.00050 0.00220 0.00058 0.00279 2.15773 A42 2.13385 -0.00001 0.00010 -0.00010 0.00000 2.13386 A43 2.05439 0.00035 0.00160 0.00121 0.00282 2.05721 A44 2.09491 -0.00035 -0.00170 -0.00112 -0.00282 2.09209 A45 2.00656 -0.00141 -0.00452 -0.00161 -0.00613 2.00043 A46 2.08730 -0.00285 -0.00749 -0.00272 -0.01021 2.07709 A47 2.18927 0.00425 0.01205 0.00433 0.01639 2.20566 A48 2.04878 -0.00001 -0.00013 -0.00008 -0.00021 2.04857 A49 2.11045 0.00009 0.00000 0.00040 0.00041 2.11086 A50 2.12395 -0.00008 0.00013 -0.00032 -0.00019 2.12376 A51 2.06479 0.00020 0.00126 0.00036 0.00162 2.06641 A52 2.12179 -0.00008 -0.00020 -0.00027 -0.00046 2.12133 A53 2.09661 -0.00012 -0.00106 -0.00010 -0.00116 2.09545 A54 1.92643 0.00026 0.00023 0.00016 0.00039 1.92682 A55 2.14886 -0.00066 -0.00366 -0.00136 -0.00502 2.14384 A56 2.20766 0.00040 0.00358 0.00123 0.00482 2.21247 A57 1.91676 0.00087 0.00409 0.00138 0.00547 1.92223 A58 2.11655 -0.00158 -0.00760 -0.00310 -0.01069 2.10585 A59 2.24977 0.00071 0.00359 0.00174 0.00532 2.25510 A60 2.06647 0.00032 0.00183 0.00038 0.00222 2.06869 A61 2.08487 0.00006 -0.00009 0.00009 0.00000 2.08487 A62 2.13184 -0.00038 -0.00174 -0.00048 -0.00222 2.12962 A63 2.11247 0.00402 0.00957 0.00421 0.01378 2.12625 A64 2.09518 -0.00303 -0.00736 -0.00306 -0.01042 2.08476 A65 2.07551 -0.00099 -0.00219 -0.00115 -0.00333 2.07218 A66 2.00351 -0.00037 -0.00124 -0.00058 -0.00182 2.00169 A67 2.12089 0.00030 0.00156 0.00049 0.00205 2.12293 A68 2.15876 0.00007 -0.00030 0.00009 -0.00021 2.15855 A69 2.10956 0.00004 -0.00005 0.00018 0.00013 2.10969 A70 2.09244 0.00144 0.00724 0.00277 0.01000 2.10244 A71 2.08119 -0.00149 -0.00719 -0.00294 -0.01013 2.07105 A72 2.10730 0.00079 0.00231 0.00108 0.00339 2.11069 A73 2.07838 -0.00069 -0.00356 -0.00128 -0.00485 2.07354 A74 2.09750 -0.00009 0.00126 0.00020 0.00146 2.09896 A75 2.08933 0.00032 0.00125 0.00043 0.00168 2.09101 A76 2.10061 -0.00018 -0.00139 -0.00030 -0.00168 2.09893 A77 2.09325 -0.00014 0.00014 -0.00014 0.00000 2.09325 A78 2.09105 -0.00005 -0.00072 -0.00023 -0.00096 2.09009 A79 2.09822 0.00023 0.00134 0.00054 0.00188 2.10011 A80 2.09391 -0.00018 -0.00062 -0.00030 -0.00093 2.09299 A81 2.09363 -0.00012 -0.00060 -0.00031 -0.00091 2.09272 A82 2.09466 0.00025 -0.00005 -0.00001 -0.00006 2.09460 A83 2.09490 -0.00013 0.00065 0.00032 0.00097 2.09587 A84 3.15824 -0.00147 -0.01248 -0.00408 -0.01656 3.14168 A85 3.14742 -0.00036 -0.00446 -0.00049 -0.00495 3.14247 D1 0.00577 0.00006 0.00077 -0.00000 0.00077 0.00655 D2 3.11553 0.00018 0.00599 0.00185 0.00785 3.12338 D3 -0.00483 0.00004 0.00068 0.00049 0.00117 -0.00366 D4 -3.13212 -0.00016 -0.00936 -0.00050 -0.00986 3.14121 D5 -2.80881 0.00034 -0.00086 -0.00711 -0.00797 -2.81678 D6 -0.72876 0.00049 -0.00086 -0.00679 -0.00765 -0.73640 D7 1.39109 0.00003 0.00016 -0.00651 -0.00635 1.38474 D8 3.07033 0.00006 0.02654 0.00442 0.03099 3.10132 D9 0.00747 -0.00011 -0.00551 -0.00027 -0.00579 0.00168 D10 -1.01402 -0.00001 0.02184 0.00916 0.03099 -0.98303 D11 1.06983 0.00008 0.02383 0.00880 0.03262 1.10246 D12 3.12905 0.00006 0.02386 0.00911 0.03296 -3.12117 D13 2.03009 0.00023 0.06159 0.01505 0.07664 2.10673 D14 -2.16924 0.00033 0.06359 0.01468 0.07827 -2.09097 D15 -0.11003 0.00031 0.06361 0.01500 0.07861 -0.03141 D16 -0.01571 0.00024 0.00785 0.00052 0.00837 -0.00734 D17 -3.13530 -0.00006 -0.00308 -0.00097 -0.00405 -3.13935 D18 -3.06761 -0.00007 -0.02883 -0.00500 -0.03381 -3.10142 D19 0.09598 -0.00036 -0.03976 -0.00649 -0.04623 0.04975 D20 -0.00493 -0.00016 -0.00203 -0.00050 -0.00253 -0.00745 D21 -3.11282 -0.00029 -0.00761 -0.00249 -0.01010 -3.12291 D22 0.00107 0.00020 0.00263 0.00091 0.00354 0.00461 D23 3.13156 0.00034 0.01128 0.00124 0.01252 -3.13911 D24 0.00303 -0.00006 0.00155 -0.00006 0.00149 0.00452 D25 3.13611 0.00011 0.00441 0.00038 0.00479 3.14089 D26 0.01625 -0.00025 -0.00638 -0.00052 -0.00689 0.00936 D27 3.13492 0.00004 0.00497 0.00099 0.00598 3.14090 D28 -0.01207 0.00019 0.00295 0.00037 0.00332 -0.00876 D29 3.13825 0.00002 0.00002 -0.00009 -0.00007 3.13818 D30 -0.94589 0.00009 0.01622 0.00334 0.01956 -0.92633 D31 1.22654 -0.00014 0.01345 0.00264 0.01609 1.24263 D32 -3.01004 -0.00011 0.01464 0.00327 0.01791 -2.99213 D33 -3.01697 0.00013 0.01652 0.00385 0.02036 -2.99660 D34 -0.84453 -0.00011 0.01374 0.00315 0.01689 -0.82765 D35 1.20207 -0.00007 0.01493 0.00378 0.01871 1.22078 D36 1.14893 0.00054 0.01748 0.00408 0.02156 1.17049 D37 -2.96182 0.00031 0.01470 0.00338 0.01808 -2.94374 D38 -0.91522 0.00035 0.01590 0.00401 0.01991 -0.89531 D39 1.16098 0.00053 0.00360 0.00403 0.00763 1.16861 D40 -0.92079 0.00035 0.00151 0.00369 0.00520 -0.91559 D41 -3.02155 0.00040 0.00138 0.00352 0.00490 -3.01665 D42 -3.06807 -0.00007 0.00154 0.00332 0.00485 -3.06322 D43 1.13335 -0.00025 -0.00055 0.00297 0.00242 1.13577 D44 -0.96741 -0.00020 -0.00068 0.00281 0.00212 -0.96529 D45 -0.96028 0.00020 0.00051 0.00279 0.00331 -0.95697 D46 -3.04204 0.00001 -0.00158 0.00245 0.00088 -3.04117 D47 1.14038 0.00006 -0.00171 0.00229 0.00058 1.14096 D48 -3.10757 0.00011 0.00843 0.00427 0.01270 -3.09487 D49 0.04133 -0.00004 0.00581 0.00456 0.01036 0.05169 D50 1.11238 0.00048 0.01031 0.00487 0.01519 1.12757 D51 -2.02190 0.00033 0.00769 0.00516 0.01286 -2.00905 D52 -1.00043 0.00018 0.01025 0.00445 0.01470 -0.98573 D53 2.14847 0.00003 0.00763 0.00474 0.01237 2.16084 D54 1.14045 -0.00018 -0.00998 -0.00189 -0.01187 1.12858 D55 -0.96040 -0.00026 -0.01128 -0.00241 -0.01369 -0.97409 D56 -3.04869 -0.00030 -0.01154 -0.00245 -0.01398 -3.06268 D57 -1.06097 0.00014 -0.00622 -0.00126 -0.00747 -1.06844 D58 3.12136 0.00006 -0.00751 -0.00178 -0.00929 3.11207 D59 1.03307 0.00002 -0.00777 -0.00181 -0.00958 1.02348 D60 -3.10640 0.00009 -0.00797 -0.00182 -0.00979 -3.11618 D61 1.07593 0.00001 -0.00927 -0.00234 -0.01160 1.06433 D62 -1.01236 -0.00003 -0.00953 -0.00237 -0.01190 -1.02426 D63 1.92760 -0.00015 -0.00396 -0.00824 -0.01221 1.91539 D64 -1.24983 -0.00002 0.00190 -0.00616 -0.00426 -1.25409 D65 -2.17172 -0.00004 -0.00657 -0.00871 -0.01528 -2.18700 D66 0.93404 0.00008 -0.00071 -0.00662 -0.00733 0.92671 D67 -0.10871 -0.00011 -0.00519 -0.00852 -0.01371 -0.12242 D68 2.99704 0.00001 0.00067 -0.00643 -0.00576 2.99128 D69 -0.00344 0.00016 0.00117 0.00080 0.00196 -0.00148 D70 3.14117 -0.00005 -0.00043 0.00056 0.00013 3.14130 D71 3.13114 0.00030 0.00369 0.00053 0.00421 3.13535 D72 -0.00744 0.00010 0.00210 0.00028 0.00238 -0.00506 D73 -3.14150 0.00002 0.00009 -0.00060 -0.00051 3.14118 D74 0.00812 0.00009 0.00027 -0.00019 0.00008 0.00820 D75 0.00695 -0.00012 -0.00237 -0.00033 -0.00271 0.00424 D76 -3.12662 -0.00005 -0.00219 0.00008 -0.00212 -3.12874 D77 -3.13585 -0.00021 -0.00207 -0.00025 -0.00232 -3.13817 D78 0.00421 -0.00016 -0.00093 0.00001 -0.00092 0.00329 D79 0.00279 -0.00001 -0.00052 -0.00001 -0.00053 0.00226 D80 -3.14034 0.00004 0.00063 0.00024 0.00087 -3.13946 D81 -0.00196 0.00006 0.00109 0.00011 0.00120 -0.00076 D82 3.14158 0.00005 0.00059 0.00020 0.00079 -3.14082 D83 3.13142 -0.00001 0.00092 -0.00030 0.00063 3.13205 D84 -0.00822 -0.00002 0.00042 -0.00021 0.00022 -0.00801 D85 0.00325 -0.00014 -0.00197 -0.00089 -0.00287 0.00038 D86 3.12913 0.00006 0.00905 0.00015 0.00920 3.13834 D87 -3.12649 -0.00024 -0.01121 -0.00119 -0.01240 -3.13889 D88 -0.00061 -0.00004 -0.00019 -0.00015 -0.00033 -0.00094 D89 3.12250 -0.00014 0.04597 -0.00781 0.03815 -3.12253 D90 -0.02645 0.00001 0.05178 -0.00636 0.04542 0.01897 D91 -0.03145 -0.00003 0.05560 -0.00749 0.04810 0.01666 D92 3.10279 0.00013 0.06141 -0.00605 0.05537 -3.12503 D93 3.14158 0.00001 0.00009 0.00013 0.00022 -3.14139 D94 0.00272 -0.00006 -0.00090 -0.00023 -0.00114 0.00159 D95 0.00154 -0.00004 -0.00107 -0.00013 -0.00120 0.00034 D96 -3.13732 -0.00011 -0.00206 -0.00049 -0.00255 -3.13987 D97 3.14124 -0.00003 -0.00038 -0.00018 -0.00055 3.14069 D98 -0.00312 0.00004 0.00063 0.00018 0.00082 -0.00230 D99 -0.00227 -0.00002 0.00011 -0.00026 -0.00015 -0.00242 D100 3.13656 0.00005 0.00112 0.00010 0.00122 3.13778 D101 3.13505 0.00006 0.00629 0.00058 0.00688 -3.14126 D102 -0.00732 0.00003 0.00925 0.00049 0.00974 0.00242 D103 0.00074 -0.00008 0.00054 -0.00085 -0.00031 0.00043 D104 3.14155 -0.00012 0.00350 -0.00094 0.00256 -3.13908 D105 -3.13464 -0.00010 -0.00629 -0.00114 -0.00742 3.14113 D106 0.01033 -0.00017 -0.00782 -0.00132 -0.00913 0.00120 D107 -0.00025 0.00008 -0.00060 0.00030 -0.00030 -0.00055 D108 -3.13847 0.00000 -0.00213 0.00012 -0.00201 -3.14048 D109 -0.00121 0.00004 0.00026 0.00090 0.00117 -0.00004 D110 3.14031 0.00002 0.00142 0.00038 0.00180 -3.14107 D111 3.14116 0.00007 -0.00265 0.00099 -0.00165 3.13951 D112 -0.00050 0.00006 -0.00149 0.00047 -0.00102 -0.00152 D113 0.00024 -0.00003 -0.00014 0.00017 0.00004 0.00028 D114 3.14101 -0.00003 0.00097 0.00024 0.00122 -3.14096 D115 3.13842 0.00005 0.00140 0.00035 0.00176 3.14018 D116 -0.00399 0.00005 0.00251 0.00042 0.00294 -0.00105 D117 0.00118 0.00001 -0.00101 -0.00042 -0.00143 -0.00025 D118 -3.14040 -0.00000 -0.00071 -0.00063 -0.00134 3.14144 D119 -3.14034 0.00003 -0.00217 0.00010 -0.00206 3.14079 D120 0.00126 0.00001 -0.00187 -0.00011 -0.00197 -0.00071 D121 -0.00070 -0.00002 0.00095 -0.00012 0.00083 0.00013 D122 3.14088 -0.00000 0.00065 0.00009 0.00074 -3.14156 D123 -3.14148 -0.00002 -0.00016 -0.00019 -0.00034 3.14136 D124 0.00011 -0.00001 -0.00046 0.00002 -0.00044 -0.00033 Item Value Threshold Converged? Maximum Force 0.004254 0.000002 NO RMS Force 0.000618 0.000001 NO Maximum Displacement 0.211227 0.000006 NO RMS Displacement 0.045028 0.000004 NO Predicted change in Energy=-2.813418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751317 -1.694880 2.561720 2 9 0 -3.561976 -1.137114 1.725688 3 9 0 -6.993643 -1.099749 -1.449792 4 8 0 -0.862933 0.305725 -1.245597 5 7 0 -2.143618 2.032897 0.747850 6 7 0 1.553925 -1.015462 0.227807 7 7 0 -1.845175 2.743101 -0.360383 8 7 0 -3.535403 3.721060 0.762307 9 7 0 8.664266 0.898857 -1.683442 10 6 0 -1.554259 -0.201931 -0.133140 11 6 0 -0.881821 -1.554409 0.255097 12 6 0 -1.437550 0.801881 1.036605 13 6 0 -3.027768 -0.447976 -0.477036 14 6 0 -0.798216 -2.497248 -0.946215 15 6 0 0.481798 -1.376094 0.865943 16 6 0 -3.959964 -0.899735 0.457639 17 6 0 -3.504363 -0.229924 -1.771006 18 6 0 2.653424 -0.962313 1.054106 19 6 0 -5.293649 -1.126255 0.162636 20 6 0 -4.834633 -0.443312 -2.118250 21 6 0 -3.153896 2.625541 1.400145 22 6 0 2.403371 -1.300178 2.361297 23 6 0 -5.708019 -0.888372 -1.139011 24 6 0 3.951270 -0.566773 0.488975 25 6 0 -2.709322 3.743264 -0.308414 26 6 0 5.114344 -0.514650 1.272153 27 6 0 4.037980 -0.230819 -0.869573 28 6 0 6.326757 -0.138927 0.719481 29 6 0 5.245464 0.146843 -1.434137 30 6 0 6.399223 0.195006 -0.640600 31 6 0 7.647766 0.583430 -1.215315 32 1 0 -1.523063 -2.008172 1.017066 33 1 0 -0.381187 1.036201 1.191229 34 1 0 -1.852315 0.392717 1.957803 35 1 0 -0.142629 -2.079065 -1.711455 36 1 0 -1.788870 -2.657336 -1.379446 37 1 0 -0.398329 -3.465506 -0.634298 38 1 0 -1.071431 1.258086 -1.302375 39 1 0 -2.798496 0.109721 -2.520552 40 1 0 -5.980974 -1.475754 0.923716 41 1 0 -5.192106 -0.270881 -3.127070 42 1 0 -3.565204 2.236624 2.321333 43 1 0 3.085065 -1.340900 3.198649 44 1 0 -2.734291 4.511464 -1.069262 45 1 0 5.079885 -0.770990 2.325670 46 1 0 3.139918 -0.269652 -1.475621 47 1 0 7.219741 -0.102536 1.334059 48 1 0 5.301189 0.405312 -2.486212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428832 0.000000 3 F 8.742472 4.675619 0.000000 4 O 4.593897 4.265578 6.293064 0.000000 5 N 5.056392 3.607891 6.177851 2.932083 0.000000 6 N 2.559871 5.332063 8.711048 3.123725 4.820245 7 N 5.914063 4.728125 6.516213 2.772942 1.349680 8 N 7.137665 4.952844 6.331904 4.778942 2.187960 9 N 9.346851 12.854895 15.786676 9.555681 11.135869 10 C 3.847967 2.891494 5.668028 1.404709 2.473448 11 C 2.829732 3.085450 6.361425 2.390092 3.834541 12 C 3.653893 2.957654 6.377188 2.405162 1.448210 13 C 5.007024 2.369026 4.135121 2.417697 2.904617 14 C 3.917966 4.077671 6.371021 2.819659 5.020177 15 C 1.746403 4.141060 7.830786 3.015861 4.304413 16 C 5.220688 1.350071 3.589081 3.734400 3.461743 17 C 6.247354 3.612919 3.610381 2.745929 3.649195 18 C 2.535264 6.254020 9.967662 4.388772 5.663628 19 C 6.528442 2.332797 2.343205 4.864661 4.499490 20 C 7.394010 4.108148 2.353523 4.134849 4.646256 21 C 5.938518 3.798694 6.061648 4.198811 1.340663 22 C 1.710333 6.001330 10.142409 5.124194 5.864104 23 C 7.487916 3.588018 1.339439 4.991200 4.979860 24 C 3.976002 7.635680 11.128072 5.191006 6.631211 25 C 7.055998 5.355621 6.566043 4.012997 2.088318 26 C 4.700205 8.710435 12.423955 6.537578 7.709922 27 C 4.971861 8.081836 11.080993 4.944515 6.778836 28 C 6.074567 9.989788 13.530040 7.466652 8.744420 29 C 6.289369 9.444789 12.302438 6.113371 7.932011 30 C 6.762053 10.324696 13.479616 7.288155 8.847925 31 C 8.186433 11.716146 14.739706 8.515283 10.090895 32 H 2.767113 2.327671 6.069420 3.302959 4.097292 33 H 3.258776 3.889262 7.433831 2.589170 2.072715 34 H 3.391412 2.305906 6.346055 3.353837 2.058892 35 H 4.382552 4.938943 6.925599 2.534380 5.192337 36 H 4.786612 3.885465 5.433295 3.107250 5.162317 37 H 3.830317 4.582533 7.054077 3.848600 5.932015 38 H 5.193616 4.594449 6.376026 0.976569 2.439947 39 H 6.456566 4.490885 4.495398 2.326011 3.848366 40 H 6.932159 2.570873 2.607761 5.837288 5.202582 41 H 8.349514 5.192008 2.597271 4.755434 5.442029 42 H 5.843532 3.425917 6.091548 4.873770 2.130319 43 H 2.444864 6.811336 11.101645 6.168419 6.687903 44 H 7.990757 6.356354 7.054969 4.606659 3.129550 45 H 4.432357 8.670397 12.654338 7.016435 7.907610 46 H 4.902735 7.477717 10.167536 4.050530 6.177484 47 H 6.773715 10.838318 14.517732 8.494170 9.621653 48 H 7.112928 9.933523 12.429894 6.288517 8.278486 6 7 8 9 10 6 N 0.000000 7 N 5.101632 0.000000 8 N 6.972918 2.252488 0.000000 9 N 7.607524 10.751748 12.758465 0.000000 10 C 3.233099 2.968078 4.485155 10.393913 0.000000 11 C 2.494809 4.446961 5.927000 10.045110 1.559519 12 C 3.592466 2.426122 3.605250 10.462062 1.545821 13 C 4.670199 3.405159 4.378873 11.831020 1.532981 14 C 3.017712 5.375926 7.005612 10.080456 2.549740 15 C 1.298742 4.887376 6.490733 8.867218 2.553890 16 C 5.519890 4.290891 4.650250 12.930210 2.573590 17 C 5.495326 3.685328 4.693498 12.221184 2.546820 18 C 1.376406 5.997355 7.766640 6.862094 4.437604 19 C 6.848780 5.209360 5.191098 14.224362 3.863275 20 C 6.829715 4.709584 5.227581 13.572426 3.841845 21 C 6.065877 2.196822 1.323838 12.335271 3.592269 22 C 2.313959 6.465740 7.939688 7.771388 4.805331 23 C 7.390546 5.358677 5.438946 14.493210 4.328590 24 C 2.452915 6.728703 8.631946 5.392569 5.552566 25 C 6.411574 1.322791 1.352533 11.804231 4.114542 26 C 3.744069 7.855764 9.644651 4.830682 6.822236 27 C 2.826736 6.611731 8.696925 4.831260 5.640595 28 C 4.877497 8.732277 10.590728 3.509271 7.927254 29 C 4.211943 7.626970 9.731547 3.509400 6.931845 30 C 5.069149 8.633737 10.634754 2.591012 7.979534 31 C 6.463277 9.772974 11.782146 1.162716 9.298665 32 H 3.328102 4.957390 6.077706 10.932760 2.141601 33 H 2.980296 2.732081 4.164314 9.492250 2.159404 34 H 4.071649 3.301264 3.916614 11.140615 2.194194 35 H 2.787523 5.289361 7.160437 9.296784 2.829736 36 H 4.056266 5.496033 6.951361 11.045677 2.763573 37 H 3.249190 6.380846 7.964827 10.113307 3.498322 38 H 3.795124 1.921276 4.049730 9.749772 1.931808 39 H 5.269068 3.536926 4.935784 11.520347 2.710163 40 H 7.580954 6.045864 5.745759 15.063834 4.726031 41 H 7.570901 5.285886 5.814423 13.980393 4.711931 42 H 6.415949 3.225929 2.152905 12.937843 4.001861 43 H 3.358006 7.324824 8.682730 7.744598 5.824208 44 H 7.114639 2.102413 2.149689 11.973105 4.948220 45 H 4.110133 8.217066 9.841027 5.631088 7.097989 46 H 2.444027 5.930565 8.092837 5.650400 4.882842 47 H 5.844544 9.650983 11.428906 3.492098 8.896383 48 H 4.840091 7.813765 9.981603 3.492608 7.273435 11 12 13 14 15 11 C 0.000000 12 C 2.543952 0.000000 13 C 2.522955 2.526270 0.000000 14 C 1.529407 3.901868 3.064400 0.000000 15 C 1.504787 2.908023 3.870665 2.485828 0.000000 16 C 3.153503 3.097300 1.395239 3.810447 4.485853 17 C 3.568905 3.635797 1.396084 3.625503 4.914945 18 C 3.672458 4.455194 5.906342 4.274474 2.218689 19 C 4.433519 4.398980 2.450196 4.828881 5.823473 20 C 4.742577 4.800394 2.440976 4.678138 6.167651 21 C 4.893408 2.530561 3.603640 6.107176 5.432929 22 C 3.910652 4.574510 6.187056 4.756341 2.436040 23 C 5.067477 5.082042 2.795694 5.170281 6.524687 24 C 4.938511 5.586814 7.046577 5.323920 3.582505 25 C 5.632286 3.475373 4.206701 6.557676 6.145745 26 C 6.170048 6.687006 8.328150 6.618929 4.729437 27 C 5.217396 5.889093 7.079974 5.341476 4.119478 28 C 7.360899 7.827526 9.435799 7.687748 5.976251 29 C 6.579620 7.155160 8.349624 6.614783 5.504745 30 C 7.541640 8.037184 9.450309 7.690564 6.305073 31 C 8.915511 9.362790 10.750622 8.994310 7.715081 32 H 1.094389 2.811422 2.632620 2.149203 2.107565 33 H 2.799686 1.093031 3.462698 4.150644 2.582581 34 H 2.762674 1.089978 2.831413 4.230407 3.125529 35 H 2.165409 4.186705 3.536703 1.090992 2.743548 36 H 2.170464 4.234018 2.688956 1.093029 3.440826 37 H 2.162655 4.699200 4.005517 1.093035 2.718637 38 H 3.220528 2.411015 2.723800 3.782067 3.748736 39 H 3.761276 3.870997 2.130622 3.643616 4.943310 40 H 5.143403 5.083607 3.426348 5.603666 6.463798 41 H 5.627171 5.708213 3.426135 5.386938 7.025584 42 H 5.083484 2.869830 3.914944 6.382996 5.616771 43 H 4.944317 5.451605 7.188511 5.796284 3.495677 44 H 6.479227 4.458387 5.003289 7.272246 6.982233 45 H 6.359478 6.827341 8.584494 6.945306 4.862033 46 H 4.562935 5.330355 6.250546 4.555366 3.711164 47 H 8.301048 8.709485 10.412052 8.673058 6.873206 48 H 7.041655 7.614336 8.610250 6.928145 6.134890 16 17 18 19 20 16 C 0.000000 17 C 2.371303 0.000000 18 C 6.640526 6.814396 0.000000 19 C 1.384577 2.782791 7.998597 0.000000 20 C 2.758364 1.391305 8.148877 2.424778 0.000000 21 C 3.737062 4.281671 6.835013 4.492876 4.962039 22 C 6.654044 7.288532 1.373109 8.006777 8.555072 23 C 2.367512 2.385177 8.644591 1.386570 1.385565 24 C 7.918299 7.797913 1.469772 9.267580 9.165421 25 C 4.869126 4.307841 7.263468 5.532888 5.031886 26 C 9.118925 9.144616 2.510791 10.484817 10.511044 27 C 8.134866 7.596020 2.480448 9.431148 8.962567 28 C 10.318140 10.142077 3.779327 11.675561 11.520503 29 C 9.455900 8.764411 3.760352 10.735146 10.120506 30 C 10.474605 9.976944 4.271116 11.794667 11.348587 31 C 11.821081 11.195549 5.699390 13.126385 12.557060 32 H 2.734973 3.855005 4.305606 3.965494 4.821357 33 H 4.134446 4.486885 3.636169 5.465025 5.742368 34 H 2.891905 4.125648 4.791081 4.168055 5.119314 35 H 4.546189 3.837202 4.088199 5.563548 4.985586 36 H 3.343305 2.998094 5.341278 4.123797 3.837239 37 H 4.523356 4.626937 4.293003 5.483736 5.569252 38 H 4.012164 2.890147 4.935354 5.065418 4.209762 39 H 3.352257 1.084170 6.606880 3.866901 2.147916 40 H 2.152558 3.866164 8.650633 1.083424 3.410805 41 H 3.842365 2.165424 8.916986 3.400609 1.084084 42 H 3.669597 4.778578 7.107066 4.353900 5.338858 43 H 7.572331 8.327803 2.220069 8.914387 9.581059 44 H 5.754544 4.854505 7.968588 6.312825 5.482847 45 H 9.231738 9.527058 2.746124 10.602600 10.869842 46 H 7.385312 6.650963 2.667578 8.633812 8.002287 47 H 11.242306 11.165306 4.654980 12.609724 12.543623 48 H 9.805017 8.857358 4.627624 11.027814 10.177939 21 22 23 24 25 21 C 0.000000 22 C 6.871558 0.000000 23 C 5.031742 8.844003 0.000000 24 C 7.842480 2.537610 9.800796 0.000000 25 C 2.089527 7.661808 5.579796 7.973439 0.000000 26 C 8.845393 3.025337 11.094003 1.403149 9.046423 27 C 8.064335 3.775447 9.771871 1.402154 7.850753 28 C 9.898908 4.408744 12.200470 2.424691 9.888312 29 C 9.204692 4.957487 11.006250 2.425395 8.802279 30 C 10.066491 5.216684 12.165830 2.801557 9.780904 31 C 11.299856 6.621466 13.436852 4.229853 10.866292 32 H 4.927236 4.210119 4.839057 5.685493 6.020227 33 H 3.202743 3.818573 6.124470 4.672566 3.872639 34 H 2.643974 4.597778 5.108610 6.062975 4.134776 35 H 6.393989 4.865809 5.720053 4.887629 6.515823 36 H 6.123578 5.780132 4.306596 6.388321 6.554543 37 H 6.988058 4.638077 5.923610 5.346344 7.577154 38 H 3.675624 5.660518 5.111938 5.636184 3.137955 39 H 4.671993 7.271842 3.371968 7.421201 4.254897 40 H 5.003995 8.508508 2.162028 9.983222 6.281720 41 H 5.747976 9.427243 2.144724 9.836902 5.497491 42 H 1.081212 6.937900 5.131397 8.228849 3.149296 43 H 7.608673 1.080519 9.815212 2.948206 8.468952 44 H 3.135402 8.481715 6.164912 8.538929 1.081501 45 H 8.954785 2.728560 11.331225 2.165393 9.380226 46 H 7.500952 4.040597 8.875928 2.146208 7.188845 47 H 10.726561 5.068232 13.185620 3.407724 10.773773 48 H 9.566695 5.899525 11.166522 3.408660 8.947235 26 27 28 29 30 26 C 0.000000 27 C 2.413733 0.000000 28 C 1.384399 2.787837 0.000000 29 C 2.789044 1.385416 2.426711 0.000000 30 C 2.411047 2.410234 1.402349 1.401136 0.000000 31 C 3.716383 3.716597 2.451591 2.451438 1.428296 32 H 6.808146 6.135438 8.074795 7.514349 8.388354 33 H 5.710740 5.037984 6.826419 6.272377 7.073696 34 H 7.058878 6.563416 8.289348 7.870462 8.653246 35 H 6.243802 4.647824 7.178199 5.836361 7.008135 36 H 7.699119 6.332467 8.752787 7.572864 8.702104 37 H 6.536946 5.495397 7.624016 6.748422 7.720499 38 H 6.930699 5.339498 7.795687 6.415246 7.574877 39 H 8.797015 7.041243 9.686582 8.117079 9.388266 40 H 11.142316 10.254033 12.381804 11.585560 12.589989 41 H 11.208724 9.502230 12.144858 10.582220 11.864169 42 H 9.165415 8.606890 10.298547 9.802990 10.593916 43 H 2.917542 4.323281 4.254360 5.323853 5.299291 44 H 9.609636 8.269992 10.340615 9.102721 10.111213 45 H 1.084802 3.403958 2.129328 3.873755 3.387116 46 H 3.392438 1.084120 3.871886 2.146744 3.396504 47 H 2.146245 3.872473 1.084643 3.409232 2.158948 48 H 3.873828 2.147994 3.409465 1.084792 2.157821 31 32 33 34 35 31 C 0.000000 32 H 9.787954 0.000000 33 H 8.394078 3.256136 0.000000 34 H 10.017813 2.599550 1.779304 0.000000 35 H 8.247744 3.058668 4.264665 4.743014 0.000000 36 H 9.978958 2.497065 4.715099 4.521513 1.776158 37 H 9.026134 2.473025 4.857799 4.870210 1.774224 38 H 8.745692 4.031404 2.596870 3.462283 3.488064 39 H 10.538142 4.315894 4.525380 4.585958 3.535399 40 H 13.948414 4.490563 6.143215 4.648263 6.433847 41 H 13.009495 5.801200 6.595537 6.119682 5.547135 42 H 11.873147 4.887714 3.585542 2.542860 6.826607 43 H 6.633578 5.141926 4.657816 5.377996 5.922163 44 H 11.101256 6.951653 4.767008 5.187011 7.110850 45 H 4.578978 6.844121 5.863123 7.038816 6.729346 46 H 4.595237 5.565908 4.606032 6.095041 3.755623 47 H 2.674520 8.953689 7.687082 9.106949 8.208916 48 H 2.674571 8.041659 6.797867 8.421522 6.033865 36 37 38 39 40 36 H 0.000000 37 H 1.772566 0.000000 38 H 3.981355 4.817853 0.000000 39 H 3.158808 4.701170 2.405296 0.000000 40 H 4.926908 6.128005 6.044251 4.950240 0.000000 41 H 4.509032 6.276929 4.758909 2.498418 4.299174 42 H 6.387642 7.160945 4.506407 5.343726 4.644462 43 H 6.815218 5.598166 6.655104 8.332457 9.348078 44 H 7.237522 8.323338 3.661135 4.635268 7.096456 45 H 8.029071 6.784737 7.424187 9.291416 11.171606 46 H 5.477521 4.841539 4.483242 6.041570 9.508006 47 H 9.749112 8.556809 8.805998 10.736300 13.278290 48 H 7.802159 7.134236 6.537505 8.105149 11.935377 41 42 43 44 45 41 H 0.000000 42 H 6.214458 0.000000 43 H 10.472403 7.602265 0.000000 44 H 5.757278 4.166707 9.291401 0.000000 45 H 11.640287 9.153323 2.250822 10.024531 0.000000 46 H 8.494111 8.102897 4.795767 7.584888 4.297048 47 H 13.190297 11.079775 4.701679 11.231548 2.451348 48 H 10.534570 10.250810 6.346503 9.134394 4.958515 46 47 48 46 H 0.000000 47 H 4.956529 0.000000 48 H 2.479508 4.305022 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2763342 0.0622547 0.0596177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5015696440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.005442 0.003634 0.002346 Rot= 1.000000 0.000086 0.000110 -0.000032 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75126824 A.U. after 10 cycles NFock= 10 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 0.000015128 -0.000053989 0.000132691 2 9 -0.000089205 -0.000047535 0.000157895 3 9 0.000070023 0.000011733 -0.000003419 4 8 -0.000113813 -0.000081343 0.000048589 5 7 -0.000153983 -0.000071915 -0.000215399 6 7 -0.000302258 -0.000143303 0.000083703 7 7 0.000159089 0.000000386 0.000018077 8 7 -0.000095862 -0.000146180 0.000072015 9 7 -0.000076899 0.000009876 0.000043909 10 6 0.000127008 0.000132658 -0.000093285 11 6 0.000072086 -0.000081033 0.000090372 12 6 0.000088330 0.000058268 -0.000041973 13 6 -0.000089651 -0.000072181 0.000065812 14 6 -0.000014035 -0.000074221 -0.000060641 15 6 0.000066469 0.000144306 -0.000246530 16 6 -0.000020963 0.000044039 -0.000193899 17 6 -0.000122686 0.000013725 -0.000130425 18 6 0.000128071 -0.000045348 0.000163683 19 6 -0.000017613 -0.000006655 0.000002912 20 6 0.000102547 0.000014414 0.000011590 21 6 0.000052589 0.000314259 0.000111393 22 6 0.000058805 0.000065827 -0.000121474 23 6 -0.000099941 -0.000012627 0.000040241 24 6 0.000081409 -0.000015079 0.000149945 25 6 0.000065432 -0.000114777 0.000105273 26 6 -0.000096722 -0.000076027 -0.000026467 27 6 0.000065283 0.000151636 -0.000247733 28 6 -0.000074339 0.000001126 0.000008719 29 6 -0.000079211 -0.000025423 0.000032517 30 6 0.000018747 0.000037378 -0.000031635 31 6 0.000070804 -0.000041103 -0.000059072 32 1 0.000070544 0.000010128 -0.000008158 33 1 0.000004742 0.000044059 0.000029218 34 1 -0.000000574 0.000020433 -0.000054205 35 1 0.000008851 0.000011023 -0.000008441 36 1 0.000034910 -0.000015114 0.000009226 37 1 -0.000000609 0.000002062 -0.000028617 38 1 0.000053010 0.000030281 0.000023410 39 1 0.000020878 0.000019066 0.000033486 40 1 0.000009060 -0.000005538 0.000026947 41 1 -0.000024691 0.000004753 -0.000016817 42 1 -0.000026515 -0.000000117 -0.000019401 43 1 0.000099801 0.000006722 0.000031454 44 1 -0.000016548 -0.000015577 0.000019556 45 1 -0.000079441 0.000003155 0.000080245 46 1 0.000053996 -0.000001469 0.000003795 47 1 0.000014297 -0.000006348 0.000046016 48 1 -0.000016352 0.000001590 -0.000035099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314259 RMS 0.000085591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363741 RMS 0.000069200 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 24 25 26 27 28 29 23 30 31 32 DE= -2.76D-04 DEPred=-2.81D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 8.4090D-02 6.2965D-01 Trust test= 9.82D-01 RLast= 2.10D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00100 0.00295 0.00366 0.00485 Eigenvalues --- 0.00720 0.00960 0.01211 0.01298 0.01326 Eigenvalues --- 0.01664 0.01800 0.01834 0.01932 0.02057 Eigenvalues --- 0.02076 0.02123 0.02135 0.02150 0.02170 Eigenvalues --- 0.02180 0.02187 0.02196 0.02210 0.02225 Eigenvalues --- 0.02241 0.02246 0.02269 0.02277 0.02292 Eigenvalues --- 0.02375 0.02510 0.02733 0.02847 0.03296 Eigenvalues --- 0.04777 0.04935 0.04971 0.05408 0.05580 Eigenvalues --- 0.05701 0.05744 0.05806 0.06325 0.06790 Eigenvalues --- 0.07089 0.07267 0.08513 0.08788 0.10227 Eigenvalues --- 0.12400 0.14050 0.15403 0.15790 0.15842 Eigenvalues --- 0.15993 0.16001 0.16003 0.16010 0.16018 Eigenvalues --- 0.16029 0.16063 0.16175 0.16597 0.16862 Eigenvalues --- 0.17966 0.18528 0.19795 0.21025 0.21510 Eigenvalues --- 0.22056 0.22582 0.23389 0.23528 0.23844 Eigenvalues --- 0.24123 0.24172 0.24731 0.24937 0.25011 Eigenvalues --- 0.25026 0.25293 0.25905 0.26185 0.27015 Eigenvalues --- 0.28039 0.29063 0.29069 0.29767 0.31299 Eigenvalues --- 0.31768 0.32475 0.33424 0.34404 0.34462 Eigenvalues --- 0.34504 0.34580 0.34752 0.35040 0.35255 Eigenvalues --- 0.35352 0.35403 0.35473 0.35500 0.35569 Eigenvalues --- 0.35626 0.35726 0.35933 0.36166 0.36337 Eigenvalues --- 0.37721 0.41011 0.41875 0.42322 0.42837 Eigenvalues --- 0.43241 0.43717 0.44765 0.45227 0.45859 Eigenvalues --- 0.46386 0.46912 0.47569 0.47592 0.47924 Eigenvalues --- 0.48689 0.49251 0.49999 0.50475 0.51874 Eigenvalues --- 0.53877 0.54288 0.56925 0.57658 0.61627 Eigenvalues --- 0.63713 0.67606 1.27532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 RFO step: Lambda=-6.27645427D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66322 -0.04139 0.37817 Iteration 1 RMS(Cart)= 0.00999883 RMS(Int)= 0.00001942 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30022 0.00017 0.00067 0.00014 0.00081 3.30104 R2 3.23206 0.00004 -0.00000 0.00009 0.00008 3.23215 R3 2.55126 0.00013 0.00025 -0.00002 0.00023 2.55149 R4 2.53117 -0.00007 -0.00017 0.00014 -0.00003 2.53114 R5 2.65452 -0.00010 -0.00034 0.00012 -0.00022 2.65430 R6 1.84545 0.00002 0.00000 0.00006 0.00006 1.84551 R7 2.55053 -0.00010 -0.00018 -0.00004 -0.00022 2.55031 R8 2.73672 -0.00003 0.00007 0.00004 0.00011 2.73683 R9 2.53349 0.00012 0.00013 -0.00000 0.00013 2.53362 R10 2.45427 -0.00022 -0.00034 -0.00002 -0.00036 2.45391 R11 2.60103 0.00012 0.00018 0.00012 0.00031 2.60133 R12 2.49971 -0.00002 -0.00009 -0.00001 -0.00010 2.49961 R13 2.50169 -0.00021 -0.00014 -0.00005 -0.00019 2.50150 R14 2.55592 0.00004 0.00012 0.00001 0.00013 2.55605 R15 2.19722 -0.00008 -0.00001 -0.00001 -0.00002 2.19719 R16 2.94706 0.00018 0.00043 0.00015 0.00058 2.94765 R17 2.92118 0.00007 -0.00005 -0.00000 -0.00005 2.92112 R18 2.89691 0.00026 0.00018 0.00058 0.00076 2.89768 R19 2.89016 0.00011 0.00006 0.00022 0.00027 2.89043 R20 2.84364 -0.00004 -0.00012 -0.00000 -0.00012 2.84351 R21 2.06810 -0.00005 -0.00006 -0.00010 -0.00017 2.06793 R22 2.06553 0.00002 0.00004 0.00001 0.00005 2.06558 R23 2.05976 -0.00005 -0.00001 -0.00006 -0.00006 2.05969 R24 2.63662 0.00010 -0.00018 0.00015 -0.00003 2.63659 R25 2.63822 0.00011 0.00024 0.00008 0.00032 2.63853 R26 2.06168 0.00001 0.00001 0.00003 0.00005 2.06172 R27 2.06552 -0.00003 -0.00001 -0.00005 -0.00006 2.06547 R28 2.06554 -0.00001 0.00001 -0.00003 -0.00002 2.06552 R29 2.61647 0.00001 0.00008 0.00004 0.00012 2.61659 R30 2.62919 -0.00006 -0.00018 -0.00001 -0.00019 2.62900 R31 2.04879 -0.00000 -0.00002 -0.00001 -0.00003 2.04876 R32 2.59480 -0.00014 -0.00010 -0.00015 -0.00025 2.59455 R33 2.77747 -0.00009 -0.00005 -0.00022 -0.00028 2.77719 R34 2.62024 -0.00002 -0.00009 -0.00004 -0.00013 2.62011 R35 2.04737 0.00002 0.00001 0.00003 0.00003 2.04741 R36 2.61834 0.00002 0.00017 -0.00002 0.00015 2.61849 R37 2.04862 0.00002 0.00003 0.00004 0.00006 2.04869 R38 2.04319 -0.00001 0.00001 -0.00003 -0.00002 2.04317 R39 2.04189 0.00009 0.00003 0.00020 0.00023 2.04211 R40 2.65157 -0.00019 -0.00007 -0.00028 -0.00035 2.65122 R41 2.64969 0.00022 0.00017 0.00025 0.00042 2.65011 R42 2.04374 -0.00002 -0.00002 -0.00002 -0.00005 2.04369 R43 2.61613 -0.00004 0.00001 0.00000 0.00002 2.61615 R44 2.04998 0.00008 0.00002 0.00009 0.00011 2.05009 R45 2.61806 -0.00010 -0.00009 -0.00011 -0.00020 2.61786 R46 2.04869 -0.00005 0.00002 -0.00010 -0.00008 2.04861 R47 2.65005 0.00010 0.00000 0.00012 0.00012 2.65018 R48 2.04968 0.00004 0.00002 0.00007 0.00009 2.04977 R49 2.64776 0.00004 0.00003 0.00014 0.00017 2.64793 R50 2.04996 0.00003 0.00001 0.00005 0.00006 2.05002 R51 2.69909 -0.00001 0.00002 -0.00008 -0.00006 2.69903 A1 1.56395 -0.00001 -0.00013 0.00006 -0.00007 1.56388 A2 1.86859 0.00003 0.00026 0.00006 0.00032 1.86891 A3 2.09809 -0.00006 0.00009 -0.00018 -0.00012 2.09797 A4 1.91084 0.00007 0.00001 0.00017 0.00018 1.91102 A5 2.27332 -0.00001 0.00010 0.00014 0.00022 2.27354 A6 1.95539 0.00002 0.00030 -0.00025 0.00006 1.95545 A7 1.79379 -0.00013 0.00004 -0.00025 -0.00020 1.79358 A8 1.79158 -0.00006 -0.00001 -0.00014 -0.00015 1.79143 A9 1.87377 -0.00003 -0.00014 -0.00009 -0.00023 1.87354 A10 1.90439 0.00002 0.00023 0.00024 0.00047 1.90486 A11 1.93200 -0.00005 -0.00000 -0.00034 -0.00034 1.93166 A12 1.92008 -0.00008 -0.00013 -0.00032 -0.00045 1.91963 A13 1.90827 0.00010 0.00009 0.00047 0.00057 1.90884 A14 1.92469 0.00003 -0.00005 0.00003 -0.00003 1.92466 A15 1.94192 0.00005 -0.00006 0.00008 0.00001 1.94193 A16 1.97037 -0.00010 -0.00032 -0.00017 -0.00049 1.96988 A17 1.85487 0.00004 0.00023 0.00020 0.00044 1.85530 A18 1.92023 0.00004 0.00004 0.00015 0.00019 1.92042 A19 1.90002 -0.00001 0.00012 -0.00008 0.00004 1.90006 A20 1.87284 -0.00001 0.00002 -0.00019 -0.00018 1.87266 A21 1.94367 0.00015 0.00026 0.00041 0.00066 1.94433 A22 1.89354 -0.00008 -0.00008 -0.00025 -0.00033 1.89321 A23 1.87767 -0.00005 -0.00011 -0.00016 -0.00027 1.87740 A24 1.89571 0.00001 0.00029 0.00051 0.00080 1.89651 A25 1.94663 -0.00005 -0.00036 -0.00041 -0.00078 1.94585 A26 1.90570 0.00002 0.00000 -0.00011 -0.00011 1.90559 A27 2.14587 0.00026 0.00041 0.00037 0.00078 2.14665 A28 2.10713 -0.00017 -0.00022 -0.00028 -0.00050 2.10663 A29 2.03017 -0.00008 -0.00019 -0.00008 -0.00027 2.02990 A30 1.92570 -0.00002 -0.00007 0.00008 0.00001 1.92571 A31 1.93058 0.00002 0.00011 -0.00009 0.00002 1.93060 A32 1.91979 0.00003 0.00006 0.00008 0.00014 1.91992 A33 1.89944 -0.00000 0.00002 -0.00003 -0.00001 1.89943 A34 1.89639 -0.00001 -0.00006 0.00003 -0.00003 1.89636 A35 1.89120 -0.00002 -0.00006 -0.00008 -0.00014 1.89106 A36 1.98274 -0.00003 -0.00018 0.00005 -0.00013 1.98261 A37 2.10876 0.00006 0.00020 -0.00015 0.00004 2.10880 A38 2.19139 -0.00003 -0.00001 0.00010 0.00009 2.19148 A39 2.08194 0.00016 0.00012 0.00036 0.00048 2.08243 A40 2.04351 -0.00018 -0.00030 -0.00034 -0.00064 2.04287 A41 2.15773 0.00002 0.00018 -0.00002 0.00016 2.15789 A42 2.13386 0.00004 0.00005 0.00010 0.00015 2.13400 A43 2.05721 -0.00006 -0.00013 -0.00017 -0.00030 2.05690 A44 2.09209 0.00002 0.00009 0.00008 0.00016 2.09225 A45 2.00043 0.00004 -0.00023 0.00034 0.00011 2.00054 A46 2.07709 0.00020 -0.00037 0.00084 0.00047 2.07756 A47 2.20566 -0.00024 0.00060 -0.00118 -0.00058 2.20508 A48 2.04857 0.00002 0.00000 0.00000 0.00001 2.04858 A49 2.11086 -0.00003 -0.00013 -0.00023 -0.00037 2.11049 A50 2.12376 0.00002 0.00013 0.00023 0.00036 2.12412 A51 2.06641 0.00001 0.00009 -0.00008 0.00001 2.06642 A52 2.12133 0.00001 0.00006 0.00005 0.00010 2.12143 A53 2.09545 -0.00002 -0.00015 0.00003 -0.00012 2.09533 A54 1.92682 -0.00000 -0.00001 -0.00002 -0.00003 1.92679 A55 2.14384 0.00002 -0.00017 0.00019 0.00002 2.14386 A56 2.21247 -0.00002 0.00020 -0.00017 0.00003 2.21250 A57 1.92223 -0.00003 0.00023 -0.00021 0.00003 1.92226 A58 2.10585 0.00007 -0.00026 0.00055 0.00030 2.10615 A59 2.25510 -0.00004 0.00003 -0.00035 -0.00032 2.25478 A60 2.06869 0.00003 0.00018 0.00002 0.00020 2.06890 A61 2.08487 -0.00002 -0.00005 -0.00011 -0.00015 2.08472 A62 2.12962 -0.00001 -0.00014 0.00009 -0.00005 2.12957 A63 2.12625 -0.00036 0.00022 -0.00138 -0.00116 2.12509 A64 2.08476 0.00028 -0.00023 0.00109 0.00086 2.08562 A65 2.07218 0.00008 0.00001 0.00029 0.00030 2.07248 A66 2.00169 0.00012 -0.00002 0.00024 0.00022 2.00191 A67 2.12293 -0.00005 0.00010 -0.00011 -0.00000 2.12293 A68 2.15855 -0.00007 -0.00008 -0.00013 -0.00021 2.15833 A69 2.10969 -0.00003 -0.00007 -0.00007 -0.00014 2.10955 A70 2.10244 -0.00006 0.00031 -0.00060 -0.00029 2.10215 A71 2.07105 0.00009 -0.00024 0.00067 0.00043 2.07148 A72 2.11069 -0.00005 0.00003 -0.00020 -0.00017 2.11052 A73 2.07354 0.00005 -0.00018 0.00041 0.00023 2.07377 A74 2.09896 -0.00000 0.00015 -0.00021 -0.00006 2.09889 A75 2.09101 0.00001 0.00007 -0.00011 -0.00004 2.09097 A76 2.09893 -0.00004 -0.00014 -0.00010 -0.00024 2.09869 A77 2.09325 0.00003 0.00007 0.00021 0.00028 2.09353 A78 2.09009 -0.00003 -0.00004 -0.00005 -0.00010 2.09000 A79 2.10011 -0.00001 0.00005 -0.00016 -0.00011 2.10000 A80 2.09299 0.00003 -0.00000 0.00021 0.00020 2.09319 A81 2.09272 0.00001 0.00000 0.00014 0.00014 2.09286 A82 2.09460 0.00000 -0.00001 -0.00001 -0.00002 2.09458 A83 2.09587 -0.00002 0.00000 -0.00013 -0.00012 2.09574 A84 3.14168 -0.00001 -0.00076 0.00097 0.00021 3.14189 A85 3.14247 -0.00006 -0.00060 -0.00022 -0.00082 3.14165 D1 0.00655 0.00002 0.00013 0.00037 0.00050 0.00704 D2 3.12338 0.00003 0.00040 0.00030 0.00070 3.12408 D3 -0.00366 -0.00001 -0.00005 -0.00020 -0.00024 -0.00391 D4 3.14121 -0.00001 -0.00144 0.00033 -0.00110 3.14011 D5 -2.81678 0.00009 0.00225 0.00204 0.00429 -2.81249 D6 -0.73640 -0.00000 0.00214 0.00174 0.00388 -0.73252 D7 1.38474 0.00002 0.00222 0.00172 0.00394 1.38868 D8 3.10132 -0.00000 0.00304 0.00215 0.00520 3.10652 D9 0.00168 -0.00005 -0.00085 -0.00077 -0.00162 0.00006 D10 -0.98303 -0.00005 0.00065 -0.00027 0.00038 -0.98265 D11 1.10246 0.00000 0.00111 0.00045 0.00156 1.10402 D12 -3.12117 -0.00004 0.00101 0.00010 0.00111 -3.12006 D13 2.10673 0.00002 0.00547 0.00333 0.00880 2.11553 D14 -2.09097 0.00007 0.00593 0.00405 0.00998 -2.08099 D15 -0.03141 0.00002 0.00583 0.00370 0.00953 -0.02189 D16 -0.00734 0.00008 0.00117 0.00097 0.00214 -0.00520 D17 -3.13935 0.00001 -0.00020 0.00018 -0.00003 -3.13938 D18 -3.10142 0.00002 -0.00326 -0.00232 -0.00558 -3.10700 D19 0.04975 -0.00005 -0.00462 -0.00312 -0.00774 0.04201 D20 -0.00745 -0.00003 -0.00018 -0.00042 -0.00060 -0.00806 D21 -3.12291 -0.00004 -0.00046 -0.00035 -0.00081 -3.12373 D22 0.00461 0.00002 0.00014 0.00027 0.00041 0.00503 D23 -3.13911 0.00003 0.00151 0.00037 0.00188 -3.13723 D24 0.00452 0.00001 0.00029 0.00034 0.00062 0.00515 D25 3.14089 0.00003 0.00063 0.00052 0.00115 -3.14115 D26 0.00936 -0.00007 -0.00092 -0.00071 -0.00162 0.00774 D27 3.14090 0.00001 0.00051 0.00013 0.00064 3.14155 D28 -0.00876 0.00003 0.00038 0.00022 0.00060 -0.00816 D29 3.13818 0.00001 0.00003 0.00003 0.00007 3.13824 D30 -0.92633 0.00001 0.00165 -0.00073 0.00092 -0.92540 D31 1.24263 0.00002 0.00141 -0.00060 0.00081 1.24345 D32 -2.99213 -0.00002 0.00140 -0.00079 0.00061 -2.99152 D33 -2.99660 0.00005 0.00153 -0.00079 0.00074 -2.99586 D34 -0.82765 0.00006 0.00129 -0.00066 0.00063 -0.82701 D35 1.22078 0.00002 0.00128 -0.00086 0.00042 1.22121 D36 1.17049 -0.00001 0.00162 -0.00092 0.00070 1.17118 D37 -2.94374 -0.00000 0.00138 -0.00079 0.00059 -2.94315 D38 -0.89531 -0.00004 0.00137 -0.00099 0.00038 -0.89493 D39 1.16861 0.00001 -0.00074 -0.00185 -0.00259 1.16602 D40 -0.91559 0.00001 -0.00098 -0.00211 -0.00310 -0.91869 D41 -3.01665 0.00001 -0.00095 -0.00206 -0.00301 -3.01966 D42 -3.06322 -0.00006 -0.00085 -0.00200 -0.00285 -3.06606 D43 1.13577 -0.00006 -0.00110 -0.00226 -0.00336 1.13242 D44 -0.96529 -0.00005 -0.00106 -0.00221 -0.00327 -0.96855 D45 -0.95697 0.00004 -0.00085 -0.00160 -0.00245 -0.95942 D46 -3.04117 0.00004 -0.00109 -0.00186 -0.00296 -3.04413 D47 1.14096 0.00004 -0.00106 -0.00181 -0.00287 1.13809 D48 -3.09487 0.00000 0.00001 -0.00149 -0.00149 -3.09636 D49 0.05169 -0.00001 -0.00054 -0.00207 -0.00261 0.04908 D50 1.12757 0.00000 0.00012 -0.00147 -0.00135 1.12623 D51 -2.00905 -0.00001 -0.00042 -0.00205 -0.00247 -2.01152 D52 -0.98573 0.00001 0.00025 -0.00139 -0.00114 -0.98687 D53 2.16084 -0.00000 -0.00029 -0.00198 -0.00227 2.15857 D54 1.12858 -0.00005 -0.00107 -0.00027 -0.00134 1.12724 D55 -0.97409 -0.00005 -0.00112 -0.00023 -0.00135 -0.97544 D56 -3.06268 -0.00005 -0.00115 -0.00013 -0.00127 -3.06395 D57 -1.06844 0.00002 -0.00064 -0.00021 -0.00085 -1.06930 D58 3.11207 0.00002 -0.00068 -0.00018 -0.00086 3.11121 D59 1.02348 0.00002 -0.00072 -0.00007 -0.00079 1.02269 D60 -3.11618 0.00002 -0.00075 -0.00002 -0.00077 -3.11696 D61 1.06433 0.00002 -0.00080 0.00002 -0.00078 1.06354 D62 -1.02426 0.00001 -0.00083 0.00012 -0.00071 -1.02497 D63 1.91539 -0.00001 0.00210 0.00206 0.00415 1.91955 D64 -1.25409 -0.00000 0.00240 0.00198 0.00438 -1.24971 D65 -2.18700 0.00001 0.00181 0.00215 0.00396 -2.18304 D66 0.92671 0.00001 0.00211 0.00207 0.00418 0.93089 D67 -0.12242 0.00001 0.00198 0.00202 0.00401 -0.11842 D68 2.99128 0.00001 0.00228 0.00195 0.00423 2.99551 D69 -0.00148 -0.00000 -0.00007 -0.00049 -0.00056 -0.00204 D70 3.14130 -0.00001 -0.00026 -0.00050 -0.00076 3.14054 D71 3.13535 0.00002 0.00045 0.00006 0.00052 3.13586 D72 -0.00506 0.00001 0.00026 0.00005 0.00032 -0.00474 D73 3.14118 0.00001 0.00022 0.00052 0.00074 -3.14127 D74 0.00820 0.00000 0.00011 0.00034 0.00045 0.00865 D75 0.00424 -0.00001 -0.00029 -0.00002 -0.00032 0.00392 D76 -3.12874 -0.00002 -0.00040 -0.00021 -0.00061 -3.12935 D77 -3.13817 -0.00001 -0.00027 -0.00008 -0.00035 -3.13852 D78 0.00329 -0.00001 -0.00016 -0.00008 -0.00024 0.00305 D79 0.00226 -0.00000 -0.00008 -0.00007 -0.00016 0.00211 D80 -3.13946 0.00000 0.00003 -0.00007 -0.00004 -3.13951 D81 -0.00076 0.00000 0.00015 0.00001 0.00016 -0.00060 D82 -3.14082 -0.00000 0.00003 -0.00004 -0.00001 -3.14082 D83 3.13205 0.00001 0.00026 0.00020 0.00046 3.13251 D84 -0.00801 0.00001 0.00014 0.00015 0.00029 -0.00772 D85 0.00038 -0.00000 -0.00004 0.00001 -0.00003 0.00035 D86 3.13834 -0.00000 0.00150 -0.00058 0.00092 3.13926 D87 -3.13889 -0.00002 -0.00152 -0.00011 -0.00162 -3.14052 D88 -0.00094 -0.00002 0.00002 -0.00069 -0.00067 -0.00161 D89 -3.12253 -0.00001 0.01049 -0.00312 0.00738 -3.11515 D90 0.01897 -0.00000 0.01100 -0.00320 0.00780 0.02676 D91 0.01666 0.00001 0.01203 -0.00300 0.00903 0.02569 D92 -3.12503 0.00001 0.01254 -0.00309 0.00945 -3.11558 D93 -3.14139 -0.00000 -0.00003 -0.00006 -0.00008 -3.14147 D94 0.00159 -0.00000 -0.00008 0.00006 -0.00001 0.00157 D95 0.00034 -0.00000 -0.00014 -0.00006 -0.00020 0.00014 D96 -3.13987 -0.00000 -0.00019 0.00006 -0.00013 -3.14000 D97 3.14069 0.00000 -0.00001 0.00008 0.00008 3.14077 D98 -0.00230 -0.00000 0.00005 -0.00003 0.00001 -0.00229 D99 -0.00242 0.00001 0.00011 0.00014 0.00025 -0.00217 D100 3.13778 0.00001 0.00016 0.00002 0.00018 3.13795 D101 -3.14126 -0.00000 0.00088 -0.00035 0.00053 -3.14073 D102 0.00242 -0.00002 0.00142 -0.00110 0.00032 0.00273 D103 0.00043 -0.00001 0.00038 -0.00027 0.00011 0.00054 D104 -3.13908 -0.00003 0.00091 -0.00102 -0.00010 -3.13918 D105 3.14113 0.00001 -0.00070 0.00059 -0.00010 3.14103 D106 0.00120 -0.00001 -0.00090 0.00021 -0.00068 0.00052 D107 -0.00055 0.00002 -0.00020 0.00051 0.00030 -0.00025 D108 -3.14048 -0.00000 -0.00040 0.00013 -0.00028 -3.14076 D109 -0.00004 -0.00001 -0.00026 -0.00016 -0.00042 -0.00046 D110 -3.14107 -0.00000 0.00011 -0.00018 -0.00006 -3.14113 D111 3.13951 0.00001 -0.00079 0.00057 -0.00022 3.13929 D112 -0.00152 0.00001 -0.00042 0.00056 0.00014 -0.00138 D113 0.00028 -0.00001 -0.00008 -0.00031 -0.00039 -0.00012 D114 -3.14096 -0.00002 0.00008 -0.00040 -0.00031 -3.14127 D115 3.14018 0.00001 0.00012 0.00007 0.00019 3.14038 D116 -0.00105 0.00000 0.00029 -0.00001 0.00027 -0.00078 D117 -0.00025 0.00001 -0.00003 0.00037 0.00033 0.00008 D118 3.14144 0.00001 0.00009 0.00028 0.00037 -3.14138 D119 3.14079 0.00001 -0.00041 0.00038 -0.00003 3.14076 D120 -0.00071 0.00001 -0.00028 0.00029 0.00001 -0.00070 D121 0.00013 -0.00000 0.00020 -0.00013 0.00007 0.00020 D122 -3.14156 -0.00000 0.00008 -0.00004 0.00004 -3.14152 D123 3.14136 -0.00000 0.00004 -0.00004 -0.00001 3.14136 D124 -0.00033 0.00000 -0.00009 0.00004 -0.00004 -0.00037 Item Value Threshold Converged? Maximum Force 0.000364 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.052859 0.000006 NO RMS Displacement 0.010004 0.000004 NO Predicted change in Energy=-3.140278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751739 -1.702572 2.561686 2 9 0 -3.564730 -1.138943 1.727032 3 9 0 -6.998008 -1.095284 -1.446298 4 8 0 -0.864181 0.295221 -1.249260 5 7 0 -2.136435 2.031461 0.741191 6 7 0 1.551082 -1.019445 0.227594 7 7 0 -1.834930 2.737936 -0.368454 8 7 0 -3.513589 3.731497 0.758233 9 7 0 8.657857 0.918396 -1.677196 10 6 0 -1.555039 -0.208100 -0.134689 11 6 0 -0.883950 -1.560752 0.256509 12 6 0 -1.435373 0.798150 1.032622 13 6 0 -3.029723 -0.452220 -0.476711 14 6 0 -0.801952 -2.506592 -0.942738 15 6 0 0.480071 -1.381955 0.866155 16 6 0 -3.962357 -0.901319 0.458788 17 6 0 -3.507132 -0.233433 -1.770440 18 6 0 2.651285 -0.965375 1.053165 19 6 0 -5.296853 -1.124955 0.164953 20 6 0 -4.838060 -0.443932 -2.116526 21 6 0 -3.138704 2.634197 1.396730 22 6 0 2.403003 -1.304971 2.360109 23 6 0 -5.711738 -0.886671 -1.136383 24 6 0 3.947815 -0.565442 0.488486 25 6 0 -2.690580 3.745236 -0.315079 26 6 0 5.111786 -0.521223 1.270485 27 6 0 4.032503 -0.216782 -0.867217 28 6 0 6.323546 -0.140722 0.719630 29 6 0 5.239319 0.165271 -1.429993 30 6 0 6.394219 0.205562 -0.637520 31 6 0 7.642123 0.598515 -1.210461 32 1 0 -1.524914 -2.012143 1.019993 33 1 0 -0.378402 1.029073 1.188374 34 1 0 -1.852825 0.392275 1.954021 35 1 0 -0.147221 -2.090363 -1.709810 36 1 0 -1.793124 -2.667582 -1.374369 37 1 0 -0.401911 -3.474219 -0.629105 38 1 0 -1.067906 1.248621 -1.306478 39 1 0 -2.801066 0.104739 -2.520444 40 1 0 -5.984078 -1.472506 0.927039 41 1 0 -5.196087 -0.270954 -3.125093 42 1 0 -3.550512 2.249771 2.319563 43 1 0 3.085705 -1.344599 3.196846 44 1 0 -2.711926 4.512354 -1.077093 45 1 0 5.078262 -0.787425 2.321646 46 1 0 3.133679 -0.249774 -1.472402 47 1 0 7.217321 -0.110495 1.333473 48 1 0 5.293589 0.433284 -2.479789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432407 0.000000 3 F 8.745931 4.675395 0.000000 4 O 4.596269 4.267096 6.292548 0.000000 5 N 5.059521 3.614329 6.180335 2.931733 0.000000 6 N 2.560000 5.332367 8.711751 3.121369 4.813480 7 N 5.915631 4.734286 6.520176 2.772189 1.349565 8 N 7.139648 4.966122 6.348145 4.780939 2.187913 9 N 9.345817 12.853523 15.786524 9.551999 11.117745 10 C 3.850338 2.893326 5.668627 1.404594 2.474030 11 C 2.830094 3.086575 6.363797 2.390056 3.835053 12 C 3.657199 2.961199 6.377543 2.405449 1.448267 13 C 5.009460 2.369452 4.135325 2.417658 2.906875 14 C 3.916809 4.078122 6.374674 2.819217 5.020995 15 C 1.746833 4.142534 7.832706 3.015778 4.302689 16 C 5.223685 1.350191 3.589171 3.734679 3.466258 17 C 6.250093 3.613250 3.610273 2.745231 3.649225 18 C 2.535226 6.254844 9.968603 4.387342 5.656909 19 C 6.531725 2.332495 2.343275 4.864717 4.503694 20 C 7.397006 4.108205 2.353475 4.134030 4.646816 21 C 5.941400 3.811454 6.073390 4.200658 1.340733 22 C 1.710378 6.003515 10.144540 5.124710 5.861669 23 C 7.491191 3.587817 1.339424 4.990833 4.982326 24 C 3.975692 7.635525 11.128125 5.188045 6.620111 25 C 7.057191 5.365590 6.577555 4.013855 2.088015 26 C 4.698170 8.710451 12.424072 6.536657 7.702796 27 C 4.972762 8.080747 11.080581 4.938181 6.759983 28 C 6.072692 9.989461 13.530197 7.465253 8.734422 29 C 6.289731 9.443467 12.302091 6.107559 7.911919 30 C 6.761174 10.323733 13.479542 7.284685 8.832146 31 C 8.185444 11.714998 14.739674 8.511798 10.073851 32 H 2.766912 2.328784 6.072724 3.303030 4.099076 33 H 3.259615 3.891418 7.434620 2.591637 2.072543 34 H 3.397263 2.307980 6.344123 3.353781 2.058719 35 H 4.382258 4.939276 6.927691 2.533209 5.191706 36 H 4.785405 3.885102 5.437656 3.107537 5.164733 37 H 3.827635 4.583484 7.059435 3.847982 5.932858 38 H 5.194550 4.597475 6.378052 0.976601 2.438759 39 H 6.458857 4.491211 4.495350 2.324588 3.846070 40 H 6.935145 2.569922 2.608271 5.837335 5.207368 41 H 8.352582 5.192095 2.597074 4.754441 5.441576 42 H 5.847136 3.440156 6.103796 4.875771 2.130383 43 H 2.445193 6.814025 11.104153 6.169155 6.685714 44 H 7.991432 6.366125 7.067703 4.607387 3.129245 45 H 4.428760 8.670551 12.654188 7.016847 7.905429 46 H 4.904908 7.476341 10.166939 4.041002 6.154521 47 H 6.771039 10.838138 14.518006 8.493868 9.614131 48 H 7.113842 9.931720 12.429319 6.281035 8.254341 6 7 8 9 10 6 N 0.000000 7 N 5.092962 0.000000 8 N 6.964475 2.252661 0.000000 9 N 7.608528 10.729497 12.727487 0.000000 10 C 3.230714 2.968521 4.489282 10.389974 0.000000 11 C 2.494640 4.446759 5.930820 10.046465 1.559828 12 C 3.587567 2.425990 3.605384 10.451356 1.545793 13 C 4.669215 3.408276 4.388929 11.828748 1.533384 14 C 3.019611 5.376050 7.011421 10.087515 2.550127 15 C 1.298552 4.884363 6.489096 8.867718 2.553683 16 C 5.519549 4.295865 4.664123 12.928403 2.574481 17 C 5.495042 3.686578 4.702647 12.219753 2.546957 18 C 1.376567 5.988459 7.755854 6.861659 4.435947 19 C 6.849034 5.214534 5.207412 14.223316 3.864140 20 C 6.829879 4.711563 5.239529 13.571614 3.842073 21 C 6.058884 2.196921 1.323739 12.310640 3.596094 22 C 2.314068 6.461441 7.933351 7.769581 4.805542 23 C 7.390982 5.362568 5.454255 14.492619 4.329203 24 C 2.453266 6.714670 8.614465 5.392258 5.549544 25 C 6.402216 1.322739 1.352601 11.774269 4.117142 26 C 3.743589 7.846344 9.630427 4.830729 6.820492 27 C 2.828485 6.588316 8.670323 4.831003 5.635361 28 C 4.877568 8.719595 10.571887 3.509346 7.925055 29 C 4.213578 7.602005 9.701531 3.509232 6.926797 30 C 5.070013 8.614186 10.608722 2.590968 7.975879 31 C 6.464254 9.751955 11.753350 1.162704 9.294928 32 H 3.327927 4.958543 6.083810 10.933970 2.142141 33 H 2.973623 2.732289 4.161432 9.480385 2.159993 34 H 4.069408 3.300960 3.916433 11.132698 2.193589 35 H 2.790096 5.287728 7.163638 9.305004 2.829464 36 H 4.057876 5.498476 6.961049 11.053233 2.764515 37 H 3.251774 6.380624 7.970545 10.122893 3.498812 38 H 3.789011 1.919967 4.050811 9.738427 1.931948 39 H 5.268462 3.535280 4.940727 11.518681 2.709664 40 H 7.581104 6.051575 5.763112 15.062693 4.726773 41 H 7.571330 5.286763 5.825001 13.980083 4.712080 42 H 6.410177 3.225983 2.152819 12.914756 4.005796 43 H 3.358162 7.320595 8.675498 7.741209 5.824711 44 H 7.104663 2.102344 2.149610 11.939372 4.950677 45 H 4.108514 8.213224 9.832844 5.631524 7.097174 46 H 2.446833 5.901880 8.063027 5.650054 4.875990 47 H 5.844264 9.641233 11.412459 3.492547 8.894904 48 H 4.842179 7.783633 9.946325 3.492533 7.267363 11 12 13 14 15 11 C 0.000000 12 C 2.543785 0.000000 13 C 2.524044 2.526552 0.000000 14 C 1.529552 3.901870 3.066038 0.000000 15 C 1.504723 2.906802 3.871221 2.486058 0.000000 16 C 3.154736 3.098892 1.395225 3.811736 4.486884 17 C 3.570908 3.635039 1.396252 3.629096 4.916150 18 C 3.672468 4.450979 5.905735 4.275959 2.218712 19 C 4.435314 4.400252 2.450343 4.831152 5.824996 20 C 4.744847 4.799811 2.441136 4.682148 6.169181 21 C 4.897103 2.530807 3.612150 6.112384 5.431991 22 C 3.910832 4.573670 6.187830 4.756514 2.436286 23 C 5.069721 5.082372 2.795911 5.173745 6.526406 24 C 4.938665 5.579801 7.044889 5.326983 3.582537 25 C 5.634193 3.475220 4.214235 6.560962 6.142999 26 C 6.169086 6.683009 8.327162 6.619090 4.728332 27 C 5.219246 5.876831 7.076932 5.349850 4.120920 28 C 7.360636 7.821782 9.434612 7.689833 5.975645 29 C 6.581631 7.142585 8.346682 6.623687 5.506055 30 C 7.542605 8.027642 9.448239 7.696350 6.305425 31 C 8.916746 9.352657 10.748522 9.000876 7.715541 32 H 1.094302 2.811748 2.633995 2.149294 2.107313 33 H 2.798419 1.093056 3.463559 4.149935 2.579508 34 H 2.763074 1.089944 2.829614 4.230717 3.126300 35 H 2.165564 4.186141 3.537352 1.091017 2.744254 36 H 2.170584 4.234725 2.691244 1.092998 3.440960 37 H 2.162875 4.699204 4.007630 1.093024 2.718688 38 H 3.220147 2.410259 2.725821 3.782150 3.746532 39 H 3.763065 3.869136 2.130570 3.647555 4.944206 40 H 5.144775 5.085052 3.426327 5.605340 6.465071 41 H 5.629684 5.707237 3.426356 5.391583 7.027315 42 H 5.087910 2.870059 3.923153 6.389067 5.616710 43 H 4.944741 5.451182 7.189563 5.796573 3.496118 44 H 6.480942 4.458228 5.010833 7.275414 6.979107 45 H 6.356949 6.826644 8.583856 6.941805 4.859556 46 H 4.566085 5.315028 6.246591 4.567599 3.713800 47 H 8.300222 8.705472 10.411314 8.673590 6.872083 48 H 7.044536 7.599282 8.606623 6.939814 6.136806 16 17 18 19 20 16 C 0.000000 17 C 2.371235 0.000000 18 C 6.640606 6.814293 0.000000 19 C 1.384641 2.782742 7.999205 0.000000 20 C 2.758315 1.391206 8.149180 2.424754 0.000000 21 C 3.749402 4.288357 6.826342 4.506230 4.970479 22 C 6.655506 7.289672 1.372979 8.008675 8.556555 23 C 2.367513 2.385170 8.645257 1.386501 1.385645 24 C 7.917356 7.796744 1.469625 9.267233 9.164740 25 C 4.879217 4.314468 7.252412 5.544534 5.040437 26 C 9.118300 9.144168 2.509694 10.484582 10.510816 27 C 8.132938 7.593563 2.481133 9.430113 8.960986 28 C 10.317284 10.141562 3.778465 11.675190 11.520294 29 C 9.453886 8.762150 3.760632 10.734032 10.119092 30 C 10.473096 9.975619 4.270721 11.793871 11.347836 31 C 11.819469 11.194266 5.698966 13.125517 12.556377 32 H 2.736788 3.857397 4.305515 3.968087 4.824311 33 H 4.135632 4.487478 3.629753 5.466113 5.742879 34 H 2.891234 4.123087 4.789756 4.167022 5.116661 35 H 4.546636 3.839384 4.090387 5.564661 4.987998 36 H 3.344506 3.003294 5.342584 4.126175 3.842792 37 H 4.525494 4.631170 4.294920 5.487259 5.574449 38 H 4.014505 2.891637 4.929714 5.067836 4.211291 39 H 3.352099 1.084157 6.606357 3.866840 2.147914 40 H 2.152411 3.866129 8.651161 1.083442 3.410955 41 H 3.842350 2.165424 8.917472 3.400570 1.084118 42 H 3.682590 4.785008 7.099523 4.368161 5.347214 43 H 7.574209 8.329113 2.219888 8.916720 9.582754 44 H 5.764578 4.861643 7.956604 6.324854 5.492325 45 H 9.231252 9.526861 2.744254 10.602276 10.869628 46 H 7.382935 6.647516 2.668946 8.632539 8.000075 47 H 11.241694 11.165271 4.653824 12.609485 12.543759 48 H 9.802496 8.854399 4.628151 11.026342 10.176039 21 22 23 24 25 21 C 0.000000 22 C 6.866998 0.000000 23 C 5.043181 8.845872 0.000000 24 C 7.828241 2.536991 9.800528 0.000000 25 C 2.089381 7.655442 5.590751 7.955875 0.000000 26 C 8.834207 3.023086 11.093928 1.402964 9.032918 27 C 8.042373 3.775587 9.770949 1.402378 7.823189 28 C 9.883968 4.406508 12.200381 2.424441 9.870449 29 C 9.180264 4.956932 11.005383 2.425383 8.771687 30 C 10.045549 5.215102 12.165362 2.801290 9.755348 31 C 11.276865 6.619714 13.436401 4.229554 10.838280 32 H 4.933024 4.210051 4.842121 5.685614 6.024002 33 H 3.199860 3.815355 6.125280 4.663526 3.870927 34 H 2.643913 4.599741 5.106614 6.059079 4.134368 35 H 6.396955 4.866695 5.722023 4.891545 6.516760 36 H 6.131757 5.780183 4.310895 6.391213 6.561384 37 H 6.993339 4.637734 5.928490 5.350711 7.580049 38 H 3.676324 5.657906 5.114057 5.627627 3.138316 39 H 4.675084 7.272510 3.372022 7.419582 4.257824 40 H 5.018145 8.510281 2.162194 9.982866 6.294031 41 H 5.754965 9.428828 2.144754 9.836444 5.504865 42 H 1.081199 6.934131 5.143124 8.216032 3.149165 43 H 7.603585 1.080640 9.817412 2.947124 8.462004 44 H 3.135189 8.474557 6.176719 8.519812 1.081476 45 H 8.948827 2.725132 11.331016 2.165102 9.372953 46 H 7.476095 4.041715 8.874680 2.146519 7.156919 47 H 10.713757 5.065414 13.185720 3.407440 10.758758 48 H 9.538081 5.899290 11.165315 3.408697 8.910777 26 27 28 29 30 26 C 0.000000 27 C 2.413981 0.000000 28 C 1.384408 2.787964 0.000000 29 C 2.789286 1.385311 2.426944 0.000000 30 C 2.411085 2.410152 1.402413 1.401224 0.000000 31 C 3.716384 3.716434 2.451605 2.451400 1.428264 32 H 6.806716 6.137570 8.074080 7.516542 8.389173 33 H 5.705464 5.023315 6.819402 6.257858 7.062609 34 H 7.057444 6.554954 8.286185 7.861399 8.646657 35 H 6.245119 4.657292 7.181512 5.846452 7.015092 36 H 7.699344 6.340470 8.755010 7.581781 8.708070 37 H 6.536780 5.507416 7.626472 6.760975 7.728405 38 H 6.925438 5.324898 7.789028 6.400781 7.564310 39 H 8.796374 7.038054 9.685911 8.114218 9.386630 40 H 11.141863 10.253200 12.381207 11.584583 12.589122 41 H 11.208746 9.500938 12.144991 10.581179 11.863822 42 H 9.155020 8.587292 10.284516 9.780872 10.574536 43 H 2.914417 4.322616 4.250828 5.322162 5.296379 44 H 9.594711 8.239909 10.320808 9.068846 10.082834 45 H 1.084863 3.404129 2.129651 3.874063 3.387393 46 H 3.392642 1.084077 3.871970 2.146575 3.396392 47 H 2.146146 3.872647 1.084689 3.409587 2.159214 48 H 3.874105 2.147862 3.409776 1.084826 2.158054 31 32 33 34 35 31 C 0.000000 32 H 9.789026 0.000000 33 H 8.382637 3.254511 0.000000 34 H 10.010520 2.600222 1.779228 0.000000 35 H 8.255501 3.058754 4.264246 4.743019 0.000000 36 H 9.985897 2.496899 4.715332 4.521555 1.776147 37 H 9.035022 2.473525 4.856277 4.871084 1.774218 38 H 8.734785 4.031613 2.597673 3.461254 3.486998 39 H 10.536606 4.317921 4.525376 4.582867 3.538148 40 H 13.947451 4.492660 6.144087 4.647510 6.434565 41 H 13.009282 5.804394 6.595920 6.116753 5.550164 42 H 11.851700 4.894470 3.582175 2.542844 6.830446 43 H 6.630309 5.142189 4.654924 5.380560 5.923111 44 H 11.069880 6.955273 4.765598 5.186594 7.111534 45 H 4.579301 6.840773 5.861668 7.040370 6.727255 46 H 4.595027 5.569601 4.588016 6.084227 3.769408 47 H 2.674837 8.952162 7.682101 9.105240 8.210842 48 H 2.674716 8.044910 6.780993 8.410207 6.046824 36 37 38 39 40 36 H 0.000000 37 H 1.772444 0.000000 38 H 3.983365 4.817427 0.000000 39 H 3.164679 4.705533 2.405415 0.000000 40 H 4.928365 6.130989 6.046642 4.950193 0.000000 41 H 4.515419 6.282912 4.760078 2.498574 4.299353 42 H 6.396398 7.167454 4.507085 5.346822 4.660119 43 H 6.815370 5.597915 6.652609 8.333190 9.350366 44 H 7.244588 8.325996 3.661608 4.638780 7.109295 45 H 8.025676 6.779240 7.421871 9.291157 11.170929 46 H 5.488970 4.858867 4.463859 6.036991 9.507149 47 H 9.749832 8.556813 8.801223 10.736250 13.277696 48 H 7.814015 7.150688 6.519974 8.101422 11.934165 41 42 43 44 45 41 H 0.000000 42 H 6.221435 0.000000 43 H 10.474145 7.597927 0.000000 44 H 5.765883 4.166507 9.283479 0.000000 45 H 11.640273 9.147694 2.246487 10.016292 0.000000 46 H 8.492163 8.081159 4.796126 7.550180 4.297124 47 H 13.190802 11.067496 4.697385 11.214789 2.451590 48 H 10.533075 10.225045 6.345062 9.093659 4.958859 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479236 4.305509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758591 0.0623427 0.0596341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3036478720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000003 0.000298 -0.000120 Rot= 1.000000 -0.000120 0.000031 -0.000068 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2272 2055. Error on total polarization charges = 0.01067 SCF Done: E(RPBE1PBE) = -1793.75127119 A.U. after 9 cycles NFock= 9 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 -0.000033919 -0.000008898 0.000029210 2 9 0.000009738 -0.000008531 0.000049003 3 9 0.000050430 0.000009636 0.000012869 4 8 -0.000049659 -0.000012286 0.000032544 5 7 0.000020863 -0.000050569 0.000014004 6 7 -0.000042861 -0.000025573 0.000057758 7 7 0.000021529 0.000010021 0.000018654 8 7 0.000034868 -0.000071696 0.000016090 9 7 -0.000036912 -0.000009487 0.000030426 10 6 0.000051480 0.000038515 -0.000060071 11 6 0.000016843 -0.000030243 0.000013291 12 6 -0.000020992 0.000025291 -0.000009604 13 6 -0.000015923 -0.000007583 0.000021766 14 6 -0.000004015 -0.000015664 -0.000026342 15 6 0.000038573 0.000031347 -0.000064848 16 6 -0.000016337 0.000011338 -0.000059327 17 6 -0.000025607 0.000002644 -0.000024332 18 6 -0.000005743 -0.000002054 -0.000003927 19 6 0.000022121 0.000001690 0.000006909 20 6 0.000028495 -0.000000507 0.000022710 21 6 -0.000033811 0.000080037 -0.000010792 22 6 0.000022044 0.000001954 -0.000006716 23 6 -0.000076845 -0.000009932 -0.000027431 24 6 0.000020092 0.000002848 0.000002988 25 6 -0.000027711 0.000009986 0.000004506 26 6 0.000024839 0.000005882 -0.000028642 27 6 -0.000001087 0.000010936 -0.000034443 28 6 -0.000051115 -0.000012715 0.000006691 29 6 -0.000010585 -0.000010522 0.000051345 30 6 0.000012389 0.000008245 -0.000004041 31 6 0.000045037 0.000014873 -0.000049399 32 1 -0.000007515 -0.000001873 0.000007921 33 1 0.000006340 -0.000001993 -0.000016279 34 1 0.000000251 -0.000005710 0.000001177 35 1 0.000001993 0.000014078 0.000008462 36 1 0.000002512 -0.000000141 -0.000001200 37 1 0.000002361 0.000000827 -0.000007520 38 1 0.000024790 0.000005479 0.000001684 39 1 0.000016900 0.000002977 0.000014652 40 1 -0.000001368 -0.000001288 -0.000001910 41 1 -0.000010079 0.000002282 0.000002141 42 1 -0.000004373 -0.000005279 0.000006606 43 1 0.000001612 -0.000004247 -0.000015734 44 1 -0.000002856 0.000002676 0.000008586 45 1 -0.000010316 -0.000002896 0.000013984 46 1 -0.000004650 -0.000002282 0.000008583 47 1 0.000010988 0.000002831 -0.000005446 48 1 0.000007189 0.000005576 -0.000006553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080037 RMS 0.000024822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066094 RMS 0.000012132 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 24 25 26 27 28 29 23 30 31 32 33 DE= -2.95D-06 DEPred=-3.14D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 1.4142D-01 9.4121D-02 Trust test= 9.41D-01 RLast= 3.14D-02 DXMaxT set to 9.41D-02 ITU= 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00145 0.00354 0.00359 0.00517 Eigenvalues --- 0.00677 0.00994 0.01252 0.01389 0.01489 Eigenvalues --- 0.01691 0.01798 0.01922 0.01993 0.02067 Eigenvalues --- 0.02079 0.02129 0.02138 0.02158 0.02169 Eigenvalues --- 0.02183 0.02190 0.02203 0.02210 0.02229 Eigenvalues --- 0.02242 0.02249 0.02269 0.02277 0.02294 Eigenvalues --- 0.02470 0.02516 0.02828 0.02901 0.03780 Eigenvalues --- 0.04796 0.04918 0.05347 0.05585 0.05610 Eigenvalues --- 0.05698 0.05774 0.05935 0.06198 0.06893 Eigenvalues --- 0.07113 0.08173 0.08756 0.09394 0.12307 Eigenvalues --- 0.13778 0.14618 0.15458 0.15713 0.15829 Eigenvalues --- 0.15999 0.16000 0.16003 0.16012 0.16016 Eigenvalues --- 0.16021 0.16062 0.16179 0.16683 0.16986 Eigenvalues --- 0.18010 0.18640 0.19446 0.21314 0.21958 Eigenvalues --- 0.22466 0.22647 0.23376 0.23482 0.23648 Eigenvalues --- 0.24070 0.24238 0.24792 0.24936 0.25004 Eigenvalues --- 0.25017 0.25213 0.25893 0.26208 0.26854 Eigenvalues --- 0.27903 0.28578 0.29105 0.29816 0.30714 Eigenvalues --- 0.32153 0.33054 0.33573 0.34423 0.34467 Eigenvalues --- 0.34481 0.34579 0.34776 0.35020 0.35333 Eigenvalues --- 0.35375 0.35394 0.35469 0.35492 0.35526 Eigenvalues --- 0.35597 0.35671 0.35933 0.35950 0.36288 Eigenvalues --- 0.37415 0.41397 0.41663 0.42508 0.42807 Eigenvalues --- 0.42902 0.43607 0.44763 0.45616 0.46290 Eigenvalues --- 0.46364 0.46914 0.47541 0.47645 0.47950 Eigenvalues --- 0.48578 0.49155 0.49351 0.50282 0.52729 Eigenvalues --- 0.53442 0.54190 0.56101 0.57079 0.61988 Eigenvalues --- 0.63949 0.65762 1.27529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 RFO step: Lambda=-5.63839148D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34154 -0.23832 0.07126 -1.17448 Iteration 1 RMS(Cart)= 0.01282488 RMS(Int)= 0.00007838 Iteration 2 RMS(Cart)= 0.00013078 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30104 0.00002 -0.00057 0.00051 -0.00005 3.30098 R2 3.23215 0.00003 -0.00005 0.00009 0.00004 3.23219 R3 2.55149 0.00005 -0.00033 0.00038 0.00005 2.55154 R4 2.53114 -0.00005 0.00034 -0.00043 -0.00009 2.53105 R5 2.65430 -0.00004 0.00049 -0.00053 -0.00004 2.65426 R6 1.84551 -0.00000 0.00005 -0.00007 -0.00002 1.84549 R7 2.55031 0.00000 0.00010 -0.00005 0.00005 2.55035 R8 2.73683 -0.00003 0.00006 -0.00018 -0.00011 2.73671 R9 2.53362 0.00003 -0.00017 0.00022 0.00004 2.53366 R10 2.45391 -0.00007 0.00040 -0.00045 -0.00005 2.45386 R11 2.60133 -0.00002 -0.00001 0.00002 0.00001 2.60134 R12 2.49961 0.00001 0.00006 -0.00000 0.00006 2.49967 R13 2.50150 -0.00007 0.00018 -0.00025 -0.00007 2.50143 R14 2.55605 -0.00002 -0.00008 0.00002 -0.00006 2.55599 R15 2.19719 -0.00005 0.00002 -0.00004 -0.00001 2.19718 R16 2.94765 0.00002 -0.00036 0.00038 0.00002 2.94767 R17 2.92112 0.00000 0.00003 -0.00003 0.00000 2.92113 R18 2.89768 0.00001 0.00020 -0.00017 0.00003 2.89771 R19 2.89043 0.00002 0.00006 -0.00002 0.00004 2.89047 R20 2.84351 -0.00001 0.00013 -0.00012 0.00001 2.84352 R21 2.06793 0.00001 -0.00003 0.00005 0.00003 2.06796 R22 2.06558 0.00000 -0.00003 0.00002 -0.00001 2.06557 R23 2.05969 0.00000 -0.00004 0.00005 0.00001 2.05971 R24 2.63659 -0.00001 0.00030 -0.00031 -0.00001 2.63658 R25 2.63853 -0.00000 -0.00017 0.00013 -0.00004 2.63850 R26 2.06172 -0.00000 0.00002 -0.00002 -0.00001 2.06172 R27 2.06547 -0.00000 -0.00002 0.00002 -0.00000 2.06547 R28 2.06552 -0.00000 -0.00003 0.00002 -0.00001 2.06551 R29 2.61659 -0.00001 -0.00003 -0.00002 -0.00005 2.61654 R30 2.62900 -0.00001 0.00017 -0.00016 0.00001 2.62901 R31 2.04876 0.00000 0.00000 0.00000 0.00001 2.04877 R32 2.59455 -0.00001 -0.00003 0.00006 0.00002 2.59458 R33 2.77719 0.00001 -0.00017 0.00028 0.00011 2.77730 R34 2.62011 0.00001 0.00004 0.00002 0.00006 2.62016 R35 2.04741 0.00000 0.00001 -0.00001 0.00000 2.04741 R36 2.61849 0.00000 -0.00019 0.00017 -0.00002 2.61847 R37 2.04869 0.00000 -0.00001 0.00001 0.00000 2.04869 R38 2.04317 0.00001 -0.00004 0.00004 0.00000 2.04317 R39 2.04211 -0.00001 0.00013 -0.00019 -0.00006 2.04205 R40 2.65122 -0.00001 -0.00016 0.00017 0.00001 2.65123 R41 2.65011 0.00000 0.00001 0.00001 0.00002 2.65013 R42 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04370 R43 2.61615 -0.00002 0.00004 -0.00007 -0.00003 2.61613 R44 2.05009 0.00002 0.00003 -0.00002 0.00001 2.05011 R45 2.61786 -0.00001 0.00003 -0.00004 -0.00001 2.61784 R46 2.04861 -0.00000 -0.00012 0.00007 -0.00005 2.04856 R47 2.65018 0.00000 0.00007 -0.00008 -0.00001 2.65017 R48 2.04977 0.00001 0.00002 -0.00001 0.00001 2.04977 R49 2.64793 -0.00001 0.00009 -0.00013 -0.00005 2.64788 R50 2.05002 0.00001 -0.00000 0.00001 0.00001 2.05003 R51 2.69903 0.00002 -0.00009 0.00009 -0.00000 2.69902 A1 1.56388 -0.00002 0.00020 -0.00023 -0.00003 1.56385 A2 1.86891 0.00003 -0.00034 0.00050 0.00017 1.86907 A3 2.09797 0.00000 -0.00007 -0.00001 -0.00005 2.09792 A4 1.91102 -0.00001 0.00013 -0.00020 -0.00006 1.91096 A5 2.27354 0.00001 -0.00016 0.00021 0.00008 2.27362 A6 1.95545 0.00003 -0.00057 0.00061 0.00005 1.95550 A7 1.79358 -0.00001 -0.00024 0.00027 0.00002 1.79361 A8 1.79143 0.00002 -0.00018 0.00023 0.00006 1.79149 A9 1.87354 0.00000 -0.00005 0.00017 0.00012 1.87366 A10 1.90486 0.00000 -0.00007 0.00014 0.00007 1.90493 A11 1.93166 0.00000 -0.00022 0.00021 -0.00001 1.93164 A12 1.91963 -0.00001 -0.00010 0.00007 -0.00004 1.91960 A13 1.90884 -0.00000 0.00037 -0.00040 -0.00002 1.90882 A14 1.92466 -0.00000 0.00007 -0.00017 -0.00010 1.92456 A15 1.94193 0.00000 0.00020 -0.00019 0.00001 1.94194 A16 1.96988 -0.00001 0.00018 -0.00006 0.00012 1.97000 A17 1.85530 -0.00000 -0.00005 -0.00003 -0.00008 1.85522 A18 1.92042 0.00001 0.00008 -0.00003 0.00005 1.92047 A19 1.90006 0.00001 -0.00027 0.00032 0.00005 1.90012 A20 1.87266 -0.00000 -0.00017 0.00001 -0.00017 1.87249 A21 1.94433 0.00003 0.00009 -0.00003 0.00006 1.94439 A22 1.89321 -0.00000 -0.00009 0.00007 -0.00001 1.89320 A23 1.87740 -0.00001 -0.00013 0.00018 0.00005 1.87745 A24 1.89651 -0.00001 0.00019 -0.00029 -0.00009 1.89642 A25 1.94585 -0.00001 0.00005 -0.00011 -0.00005 1.94580 A26 1.90559 0.00001 -0.00013 0.00019 0.00006 1.90565 A27 2.14665 0.00001 -0.00014 0.00007 -0.00007 2.14657 A28 2.10663 -0.00001 0.00004 -0.00001 0.00003 2.10666 A29 2.02990 -0.00000 0.00010 -0.00006 0.00004 2.02995 A30 1.92571 -0.00003 0.00029 -0.00043 -0.00014 1.92557 A31 1.93060 0.00001 -0.00018 0.00012 -0.00006 1.93054 A32 1.91992 0.00001 -0.00004 0.00009 0.00005 1.91997 A33 1.89943 0.00001 -0.00008 0.00010 0.00002 1.89945 A34 1.89636 0.00001 0.00004 0.00006 0.00009 1.89645 A35 1.89106 -0.00000 -0.00003 0.00008 0.00004 1.89111 A36 1.98261 0.00000 0.00022 -0.00020 0.00003 1.98264 A37 2.10880 -0.00000 -0.00033 0.00015 -0.00018 2.10862 A38 2.19148 0.00000 0.00010 0.00006 0.00016 2.19164 A39 2.08243 0.00000 0.00015 -0.00018 -0.00002 2.08240 A40 2.04287 -0.00001 0.00003 0.00002 0.00005 2.04292 A41 2.15789 0.00000 -0.00019 0.00016 -0.00003 2.15786 A42 2.13400 -0.00000 0.00004 -0.00007 -0.00002 2.13398 A43 2.05690 -0.00002 0.00017 -0.00033 -0.00016 2.05674 A44 2.09225 0.00002 -0.00021 0.00040 0.00019 2.09244 A45 2.00054 -0.00001 0.00052 -0.00060 -0.00008 2.00046 A46 2.07756 -0.00000 0.00119 -0.00110 0.00009 2.07765 A47 2.20508 0.00001 -0.00171 0.00170 -0.00001 2.20507 A48 2.04858 0.00001 -0.00002 0.00004 0.00002 2.04860 A49 2.11049 -0.00000 -0.00005 0.00008 0.00003 2.11051 A50 2.12412 -0.00000 0.00007 -0.00012 -0.00005 2.12407 A51 2.06642 0.00001 -0.00018 0.00019 0.00001 2.06643 A52 2.12143 0.00000 -0.00006 0.00011 0.00005 2.12148 A53 2.09533 -0.00001 0.00024 -0.00030 -0.00006 2.09527 A54 1.92679 0.00000 0.00003 -0.00001 0.00002 1.92681 A55 2.14386 0.00000 0.00026 -0.00022 0.00005 2.14391 A56 2.21250 -0.00000 -0.00030 0.00023 -0.00007 2.21243 A57 1.92226 -0.00000 -0.00038 0.00042 0.00004 1.92230 A58 2.10615 0.00001 0.00058 -0.00074 -0.00016 2.10599 A59 2.25478 -0.00001 -0.00021 0.00032 0.00011 2.25489 A60 2.06890 0.00001 -0.00017 0.00015 -0.00002 2.06888 A61 2.08472 0.00001 -0.00006 0.00010 0.00005 2.08476 A62 2.12957 -0.00001 0.00023 -0.00026 -0.00003 2.12954 A63 2.12509 -0.00000 -0.00144 0.00149 0.00005 2.12514 A64 2.08562 -0.00000 0.00127 -0.00121 0.00006 2.08568 A65 2.07248 0.00000 0.00017 -0.00028 -0.00011 2.07237 A66 2.00191 -0.00001 0.00025 -0.00029 -0.00004 2.00187 A67 2.12293 0.00001 -0.00021 0.00022 0.00001 2.12294 A68 2.15833 -0.00000 -0.00004 0.00008 0.00003 2.15837 A69 2.10955 -0.00000 0.00003 0.00002 0.00005 2.10960 A70 2.10215 -0.00001 -0.00077 0.00093 0.00016 2.10231 A71 2.07148 0.00001 0.00074 -0.00095 -0.00021 2.07127 A72 2.11052 -0.00001 -0.00013 0.00015 0.00002 2.11054 A73 2.07377 -0.00000 0.00059 -0.00061 -0.00002 2.07375 A74 2.09889 0.00002 -0.00046 0.00046 0.00000 2.09890 A75 2.09097 0.00001 -0.00017 0.00023 0.00006 2.09103 A76 2.09869 0.00001 0.00001 0.00000 0.00001 2.09870 A77 2.09353 -0.00001 0.00016 -0.00023 -0.00007 2.09345 A78 2.09000 0.00002 -0.00004 0.00014 0.00009 2.09009 A79 2.10000 -0.00000 -0.00019 0.00012 -0.00007 2.09992 A80 2.09319 -0.00002 0.00023 -0.00025 -0.00002 2.09317 A81 2.09286 -0.00002 0.00013 -0.00026 -0.00012 2.09274 A82 2.09458 0.00001 -0.00001 0.00006 0.00005 2.09463 A83 2.09574 0.00000 -0.00012 0.00020 0.00008 2.09582 A84 3.14189 -0.00003 0.00170 -0.00175 -0.00005 3.14184 A85 3.14165 -0.00000 0.00047 -0.00043 0.00005 3.14170 D1 0.00704 -0.00000 0.00030 -0.00024 0.00006 0.00710 D2 3.12408 -0.00000 0.00015 0.00011 0.00025 3.12433 D3 -0.00391 0.00000 -0.00011 0.00036 0.00025 -0.00365 D4 3.14011 0.00000 0.00242 0.00016 0.00257 -3.14051 D5 -2.81249 0.00001 -0.00168 0.00278 0.00110 -2.81139 D6 -0.73252 0.00001 -0.00187 0.00303 0.00116 -0.73136 D7 1.38868 0.00001 -0.00197 0.00304 0.00106 1.38975 D8 3.10652 -0.00001 -0.00070 -0.00006 -0.00077 3.10575 D9 0.00006 -0.00001 0.00014 -0.00020 -0.00006 0.00000 D10 -0.98265 -0.00001 0.00026 -0.00150 -0.00124 -0.98389 D11 1.10402 -0.00001 0.00050 -0.00183 -0.00133 1.10269 D12 -3.12006 -0.00000 0.00023 -0.00147 -0.00124 -3.12130 D13 2.11553 -0.00001 -0.00078 -0.00133 -0.00212 2.11342 D14 -2.08099 -0.00001 -0.00054 -0.00166 -0.00221 -2.08319 D15 -0.02189 -0.00000 -0.00081 -0.00130 -0.00212 -0.02400 D16 -0.00520 0.00001 -0.00028 0.00033 0.00005 -0.00515 D17 -3.13938 0.00000 0.00036 -0.00023 0.00013 -3.13925 D18 -3.10700 0.00001 0.00069 0.00017 0.00085 -3.10614 D19 0.04201 -0.00000 0.00133 -0.00039 0.00093 0.04294 D20 -0.00806 0.00000 -0.00040 0.00004 -0.00036 -0.00841 D21 -3.12373 0.00000 -0.00023 -0.00033 -0.00055 -3.12428 D22 0.00503 -0.00000 0.00032 0.00025 0.00057 0.00559 D23 -3.13723 -0.00000 -0.00145 0.00063 -0.00081 -3.13804 D24 0.00515 0.00001 0.00003 0.00002 0.00005 0.00520 D25 -3.14115 0.00000 -0.00013 0.00009 -0.00004 -3.14118 D26 0.00774 -0.00001 0.00028 -0.00029 -0.00001 0.00772 D27 3.14155 0.00000 -0.00038 0.00029 -0.00010 3.14145 D28 -0.00816 -0.00000 -0.00019 0.00017 -0.00003 -0.00818 D29 3.13824 0.00000 -0.00002 0.00009 0.00007 3.13831 D30 -0.92540 0.00001 -0.00276 0.00369 0.00093 -0.92448 D31 1.24345 0.00001 -0.00236 0.00346 0.00109 1.24454 D32 -2.99152 -0.00000 -0.00251 0.00342 0.00090 -2.99061 D33 -2.99586 0.00000 -0.00259 0.00339 0.00080 -2.99506 D34 -0.82701 0.00000 -0.00219 0.00315 0.00097 -0.82605 D35 1.22121 -0.00000 -0.00234 0.00312 0.00078 1.22199 D36 1.17118 0.00001 -0.00285 0.00381 0.00096 1.17215 D37 -2.94315 0.00001 -0.00245 0.00358 0.00113 -2.94202 D38 -0.89493 0.00000 -0.00260 0.00354 0.00094 -0.89399 D39 1.16602 0.00001 -0.00073 0.00046 -0.00027 1.16575 D40 -0.91869 0.00000 -0.00080 0.00057 -0.00022 -0.91891 D41 -3.01966 0.00001 -0.00080 0.00059 -0.00021 -3.01986 D42 -3.06606 0.00001 -0.00089 0.00079 -0.00011 -3.06617 D43 1.13242 0.00001 -0.00097 0.00090 -0.00007 1.13235 D44 -0.96855 0.00001 -0.00096 0.00092 -0.00005 -0.96860 D45 -0.95942 0.00000 -0.00045 0.00022 -0.00023 -0.95965 D46 -3.04413 -0.00000 -0.00052 0.00033 -0.00018 -3.04431 D47 1.13809 0.00000 -0.00052 0.00035 -0.00017 1.13792 D48 -3.09636 0.00000 -0.00128 0.00095 -0.00034 -3.09670 D49 0.04908 0.00000 -0.00123 0.00069 -0.00055 0.04853 D50 1.12623 -0.00000 -0.00132 0.00086 -0.00046 1.12577 D51 -2.01152 -0.00000 -0.00127 0.00060 -0.00067 -2.01219 D52 -0.98687 0.00001 -0.00148 0.00114 -0.00033 -0.98720 D53 2.15857 0.00001 -0.00143 0.00088 -0.00054 2.15803 D54 1.12724 -0.00000 0.00085 -0.00016 0.00069 1.12793 D55 -0.97544 -0.00000 0.00087 -0.00008 0.00080 -0.97464 D56 -3.06395 -0.00001 0.00106 -0.00031 0.00075 -3.06320 D57 -1.06930 0.00000 0.00041 0.00007 0.00049 -1.06881 D58 3.11121 0.00001 0.00044 0.00016 0.00059 3.11180 D59 1.02269 0.00000 0.00062 -0.00007 0.00055 1.02324 D60 -3.11696 -0.00000 0.00074 -0.00011 0.00063 -3.11633 D61 1.06354 0.00000 0.00076 -0.00002 0.00074 1.06428 D62 -1.02497 -0.00000 0.00094 -0.00025 0.00069 -1.02428 D63 1.91955 -0.00001 -0.00164 0.00251 0.00087 1.92042 D64 -1.24971 -0.00001 -0.00182 0.00290 0.00108 -1.24862 D65 -2.18304 -0.00001 -0.00119 0.00220 0.00101 -2.18203 D66 0.93089 -0.00001 -0.00136 0.00259 0.00123 0.93212 D67 -0.11842 -0.00000 -0.00157 0.00257 0.00101 -0.11741 D68 2.99551 0.00000 -0.00174 0.00296 0.00122 2.99673 D69 -0.00204 0.00000 -0.00043 0.00025 -0.00018 -0.00222 D70 3.14054 0.00000 -0.00021 0.00002 -0.00019 3.14034 D71 3.13586 0.00000 -0.00047 0.00050 0.00003 3.13589 D72 -0.00474 0.00000 -0.00026 0.00027 0.00001 -0.00473 D73 -3.14127 -0.00000 0.00029 -0.00012 0.00016 -3.14110 D74 0.00865 -0.00000 0.00026 -0.00014 0.00012 0.00877 D75 0.00392 -0.00000 0.00033 -0.00037 -0.00003 0.00389 D76 -3.12935 -0.00000 0.00030 -0.00038 -0.00008 -3.12942 D77 -3.13852 -0.00000 0.00023 -0.00025 -0.00001 -3.13854 D78 0.00305 -0.00000 0.00012 -0.00015 -0.00003 0.00302 D79 0.00211 0.00000 0.00002 -0.00002 0.00000 0.00211 D80 -3.13951 0.00000 -0.00009 0.00008 -0.00001 -3.13952 D81 -0.00060 0.00000 -0.00018 0.00022 0.00005 -0.00055 D82 -3.14082 0.00000 -0.00007 0.00005 -0.00002 -3.14084 D83 3.13251 -0.00000 -0.00014 0.00023 0.00009 3.13260 D84 -0.00772 -0.00000 -0.00004 0.00006 0.00002 -0.00769 D85 0.00035 -0.00000 -0.00009 -0.00042 -0.00051 -0.00016 D86 3.13926 -0.00000 -0.00288 -0.00020 -0.00308 3.13618 D87 -3.14052 0.00000 0.00182 -0.00084 0.00099 -3.13953 D88 -0.00161 -0.00000 -0.00097 -0.00061 -0.00158 -0.00320 D89 -3.11515 -0.00000 -0.02051 -0.00216 -0.02266 -3.13782 D90 0.02676 -0.00000 -0.02110 -0.00158 -0.02268 0.00409 D91 0.02569 -0.00000 -0.02250 -0.00172 -0.02422 0.00147 D92 -3.11558 -0.00000 -0.02309 -0.00114 -0.02423 -3.13981 D93 -3.14147 0.00000 -0.00002 0.00003 0.00002 -3.14145 D94 0.00157 -0.00000 0.00015 -0.00015 0.00001 0.00158 D95 0.00014 -0.00000 0.00010 -0.00007 0.00003 0.00017 D96 -3.14000 -0.00000 0.00027 -0.00025 0.00002 -3.13998 D97 3.14077 -0.00000 0.00009 -0.00013 -0.00004 3.14072 D98 -0.00229 0.00000 -0.00008 0.00005 -0.00003 -0.00233 D99 -0.00217 0.00000 -0.00001 0.00003 0.00002 -0.00215 D100 3.13795 0.00000 -0.00018 0.00021 0.00003 3.13799 D101 -3.14073 -0.00000 -0.00163 0.00031 -0.00132 3.14113 D102 0.00273 -0.00000 -0.00341 0.00038 -0.00304 -0.00030 D103 0.00054 -0.00000 -0.00104 -0.00027 -0.00131 -0.00077 D104 -3.13918 -0.00000 -0.00283 -0.00019 -0.00302 3.14098 D105 3.14103 0.00000 0.00160 -0.00049 0.00111 -3.14105 D106 0.00052 0.00000 0.00134 -0.00051 0.00083 0.00135 D107 -0.00025 0.00000 0.00103 0.00007 0.00110 0.00085 D108 -3.14076 -0.00000 0.00077 0.00005 0.00081 -3.13994 D109 -0.00046 -0.00000 0.00031 0.00032 0.00063 0.00016 D110 -3.14113 0.00000 -0.00034 0.00012 -0.00021 -3.14135 D111 3.13929 0.00000 0.00206 0.00025 0.00231 -3.14158 D112 -0.00138 0.00000 0.00142 0.00005 0.00147 0.00009 D113 -0.00012 -0.00000 -0.00027 0.00007 -0.00021 -0.00032 D114 -3.14127 -0.00000 -0.00061 0.00011 -0.00050 3.14141 D115 3.14038 0.00000 -0.00001 0.00009 0.00008 3.14046 D116 -0.00078 0.00000 -0.00035 0.00013 -0.00022 -0.00099 D117 0.00008 0.00000 0.00047 -0.00018 0.00029 0.00037 D118 -3.14138 0.00000 0.00014 -0.00026 -0.00012 -3.14150 D119 3.14076 0.00000 0.00110 0.00002 0.00112 -3.14130 D120 -0.00070 0.00000 0.00078 -0.00007 0.00071 0.00001 D121 0.00020 -0.00000 -0.00048 -0.00002 -0.00050 -0.00029 D122 -3.14152 -0.00000 -0.00016 0.00007 -0.00009 3.14158 D123 3.14136 0.00000 -0.00014 -0.00006 -0.00020 3.14116 D124 -0.00037 -0.00000 0.00018 0.00003 0.00021 -0.00016 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.085886 0.000006 NO RMS Displacement 0.012832 0.000004 NO Predicted change in Energy=-2.696295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751481 -1.709912 2.556972 2 9 0 -3.562877 -1.142673 1.725874 3 9 0 -6.999753 -1.090832 -1.443444 4 8 0 -0.865340 0.297444 -1.250132 5 7 0 -2.135202 2.030261 0.744719 6 7 0 1.550855 -1.019079 0.225183 7 7 0 -1.833264 2.739459 -0.363099 8 7 0 -3.513187 3.729594 0.764656 9 7 0 8.659767 0.916617 -1.674909 10 6 0 -1.555194 -0.207821 -0.135847 11 6 0 -0.884073 -1.561341 0.252329 12 6 0 -1.434353 0.796218 1.033248 13 6 0 -3.030274 -0.451004 -0.476905 14 6 0 -0.802205 -2.504588 -0.948991 15 6 0 0.479940 -1.384055 0.862447 16 6 0 -3.961937 -0.902043 0.458619 17 6 0 -3.509059 -0.229083 -1.769571 18 6 0 2.650878 -0.966694 1.051108 19 6 0 -5.296790 -1.124666 0.165773 20 6 0 -4.840428 -0.438485 -2.114646 21 6 0 -3.138227 2.631068 1.400919 22 6 0 2.402600 -1.310866 2.356869 23 6 0 -5.713115 -0.883266 -1.134560 24 6 0 3.947585 -0.565354 0.487684 25 6 0 -2.689487 3.746221 -0.308047 26 6 0 5.106013 -0.496935 1.276154 27 6 0 4.038192 -0.240064 -0.873444 28 6 0 6.318292 -0.117049 0.726051 29 6 0 5.245567 0.141354 -1.435433 30 6 0 6.395092 0.204914 -0.636739 31 6 0 7.643550 0.597275 -1.208875 32 1 0 -1.525012 -2.014316 1.014916 33 1 0 -0.377180 1.026497 1.188539 34 1 0 -1.851208 0.388679 1.954192 35 1 0 -0.146973 -2.086906 -1.714839 36 1 0 -1.793336 -2.663955 -1.381316 37 1 0 -0.402859 -3.473159 -0.637405 38 1 0 -1.068049 1.251191 -1.304920 39 1 0 -2.803623 0.110722 -2.519434 40 1 0 -5.983264 -1.473824 0.927803 41 1 0 -5.199608 -0.263070 -3.122384 42 1 0 -3.550488 2.244460 2.322641 43 1 0 3.085549 -1.355137 3.193128 44 1 0 -2.710650 4.515094 -1.068298 45 1 0 5.067572 -0.741976 2.332288 46 1 0 3.143563 -0.291000 -1.483536 47 1 0 7.207687 -0.067809 1.345010 48 1 0 5.304430 0.390711 -2.489574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430143 0.000000 3 F 8.744610 4.675401 0.000000 4 O 4.597567 4.266996 6.292511 0.000000 5 N 5.060247 3.615029 6.180059 2.931661 0.000000 6 N 2.559978 5.330817 8.712196 3.122144 4.812007 7 N 5.916470 4.735644 6.521570 2.772569 1.349589 8 N 7.140589 4.966427 6.345735 4.780180 2.187915 9 N 9.346039 12.852978 15.789363 9.554657 11.118730 10 C 3.850753 2.893223 5.668574 1.404572 2.474028 11 C 2.829927 3.085872 6.363848 2.390151 3.835020 12 C 3.657908 2.961359 6.377196 2.405489 1.448206 13 C 5.009085 2.369453 4.135255 2.417642 2.906922 14 C 3.916277 4.078115 6.375954 2.818875 5.020996 15 C 1.746806 4.141031 7.832555 3.016655 4.302369 16 C 5.222264 1.350217 3.589124 3.734637 3.466587 17 C 6.250122 3.613264 3.610251 2.745232 3.648804 18 C 2.535293 6.252762 9.968595 4.388341 5.655279 19 C 6.530078 2.332529 2.343247 4.864662 4.503818 20 C 7.396620 4.108237 2.353455 4.134042 4.646388 21 C 5.942255 3.811436 6.070776 4.199987 1.340756 22 C 1.710401 6.001113 10.143718 5.126065 5.861212 23 C 7.490111 3.587882 1.339376 4.990828 4.982148 24 C 3.975807 7.633705 11.128772 5.189284 6.618428 25 C 7.058185 5.366650 6.577583 4.013614 2.088076 26 C 4.698271 8.704532 12.421694 6.532244 7.687935 27 C 4.972995 8.083775 11.085348 4.947266 6.773746 28 C 6.072797 9.984440 13.528683 7.462015 8.721975 29 C 6.289935 9.446231 12.307161 6.115708 7.924443 30 C 6.761412 10.322746 13.481528 7.286885 8.832115 31 C 8.185678 11.714273 14.742152 8.514271 10.074422 32 H 2.766409 2.327685 6.071997 3.303005 4.099261 33 H 3.261045 3.891362 7.434305 2.591705 2.072478 34 H 3.397266 2.308026 6.343532 3.353796 2.058706 35 H 4.381519 4.939481 6.930108 2.533204 5.191680 36 H 4.785018 3.885897 5.439241 3.106166 5.164548 37 H 3.826955 4.582790 7.060041 3.847956 5.932868 38 H 5.195482 4.597876 6.378822 0.976589 2.438604 39 H 6.459362 4.491114 4.495441 2.324421 3.845271 40 H 6.933017 2.569990 2.608208 5.837289 5.207659 41 H 8.352478 5.192128 2.597027 4.754511 5.440996 42 H 5.847983 3.439325 6.099590 4.874997 2.130434 43 H 2.445084 6.811722 11.103197 6.171152 6.686694 44 H 7.992473 6.367418 7.068489 4.607256 3.129307 45 H 4.428998 8.661002 12.649039 7.008108 7.879444 46 H 4.905208 7.483448 10.174880 4.058577 6.182130 47 H 6.771112 10.830764 14.514593 8.487753 9.594365 48 H 7.114041 9.937324 12.437133 6.293726 8.276286 6 7 8 9 10 6 N 0.000000 7 N 5.091654 0.000000 8 N 6.963150 2.252630 0.000000 9 N 7.608804 10.730670 12.729695 0.000000 10 C 3.230484 2.969078 4.488639 10.391271 0.000000 11 C 2.494727 4.447089 5.930322 10.046861 1.559841 12 C 3.586048 2.425922 3.605328 10.451788 1.545794 13 C 4.669302 3.409522 4.387719 11.830581 1.533401 14 C 3.020317 5.376466 7.010781 10.087642 2.550164 15 C 1.298527 4.884285 6.488762 8.867967 2.553799 16 C 5.518973 4.297326 4.663379 12.929303 2.574441 17 C 5.495986 3.687641 4.700367 12.223007 2.546977 18 C 1.376571 5.986909 7.754539 6.861834 4.435741 19 C 6.848717 5.216050 5.206126 14.224641 3.864080 20 C 6.830841 4.712778 5.236872 13.575159 3.842085 21 C 6.057510 2.196916 1.323702 12.312300 3.595404 22 C 2.314021 6.461106 7.933342 7.769752 4.805671 23 C 7.391388 5.364004 5.452081 14.495216 4.329199 24 C 2.453383 6.712960 8.613153 5.392375 5.549522 25 C 6.401009 1.322769 1.352572 11.776270 4.117125 26 C 3.743838 7.830387 9.613313 4.830742 6.815351 27 C 2.828549 6.603939 8.687053 4.831067 5.641903 28 C 4.877805 8.705960 10.557278 3.509356 7.921041 29 C 4.213686 7.616423 9.717594 3.509293 6.932619 30 C 5.070276 8.614212 10.609490 2.590959 7.976735 31 C 6.464523 9.752656 11.754958 1.162697 9.296046 32 H 3.327932 4.959064 6.083418 10.934132 2.142099 33 H 2.971490 2.731666 4.161845 9.480391 2.159920 34 H 4.067590 3.300958 3.916489 11.132371 2.193558 35 H 2.790441 5.288154 7.163167 9.304914 2.829711 36 H 4.058333 5.498658 6.959925 11.053237 2.764145 37 H 3.253239 6.381060 7.969917 10.123129 3.498839 38 H 3.788667 1.920292 4.050226 9.740597 1.932035 39 H 5.269805 3.535765 4.938113 11.522673 2.709526 40 H 7.580463 6.053155 5.762245 15.063422 4.726724 41 H 7.572747 5.287826 5.821895 13.984602 4.712134 42 H 6.408878 3.226001 2.152750 12.916419 4.004876 43 H 3.358113 7.321693 8.677286 7.741483 5.825368 44 H 7.103562 2.102378 2.149603 11.941666 4.950804 45 H 4.109012 8.185783 9.802135 5.631379 7.087880 46 H 2.446740 5.933621 8.095175 5.650086 4.888916 47 H 5.844543 9.619625 11.388338 3.492498 8.888230 48 H 4.842183 7.809301 9.974394 3.492640 7.276862 11 12 13 14 15 11 C 0.000000 12 C 2.543763 0.000000 13 C 2.524046 2.526477 0.000000 14 C 1.529571 3.901821 3.066654 0.000000 15 C 1.504728 2.906420 3.871182 2.486121 0.000000 16 C 3.154437 3.098866 1.395219 3.812273 4.486166 17 C 3.571210 3.634755 1.396234 3.630197 4.916664 18 C 3.672538 4.449415 5.905612 4.276599 2.218729 19 C 4.435115 4.400083 2.450296 4.831995 5.824366 20 C 4.745116 4.799487 2.441109 4.683459 6.169563 21 C 4.896607 2.530819 3.610684 6.111795 5.431601 22 C 3.910760 4.573181 6.187548 4.756517 2.436241 23 C 5.069803 5.082112 2.795890 5.174955 6.526313 24 C 4.938856 5.578241 7.045142 5.327773 3.582636 25 C 5.634160 3.475190 4.214421 6.560888 6.142886 26 C 6.169466 6.671404 8.323130 6.624876 4.728497 27 C 5.219371 5.887114 7.082722 5.344457 4.121067 28 C 7.361009 7.812293 9.431559 7.694646 5.975806 29 C 6.581809 7.151543 8.352198 6.619153 5.506208 30 C 7.542967 8.027373 9.449514 7.696752 6.305665 31 C 8.917124 9.352808 10.750125 9.001104 7.715786 32 H 1.094315 2.812056 2.633494 2.149359 2.107203 33 H 2.798274 1.093050 3.463470 4.149487 2.579098 34 H 2.763018 1.089951 2.829399 4.230824 3.125498 35 H 2.165476 4.185897 3.538655 1.091014 2.743980 36 H 2.170556 4.234593 2.691677 1.092998 3.440988 37 H 2.162924 4.699217 4.007804 1.093020 2.719053 38 H 3.220126 2.410023 2.726427 3.781962 3.746768 39 H 3.763395 3.868637 2.130453 3.648536 4.945024 40 H 5.144480 5.084959 3.426298 5.606087 6.464158 41 H 5.630101 5.706883 3.426352 5.393069 7.027997 42 H 5.087247 2.870185 3.920919 6.388278 5.616282 43 H 4.944565 5.451874 7.189569 5.795949 3.496014 44 H 6.481011 4.458191 5.011390 7.275461 6.979082 45 H 6.357647 6.806510 8.576208 6.951825 4.859945 46 H 4.566054 5.336062 6.257409 4.555743 3.713932 47 H 8.300674 8.690719 10.405867 8.680939 6.872260 48 H 7.044581 7.614848 8.615487 6.931605 6.136900 16 17 18 19 20 16 C 0.000000 17 C 2.371245 0.000000 18 C 6.639620 6.815066 0.000000 19 C 1.384612 2.782734 7.998388 0.000000 20 C 2.758319 1.391212 8.149888 2.424752 0.000000 21 C 3.748240 4.286022 6.824954 4.504499 4.967780 22 C 6.654158 7.290094 1.372992 8.007257 8.556690 23 C 2.367530 2.385175 8.645259 1.386531 1.385634 24 C 7.916738 7.798065 1.469683 9.266872 9.166100 25 C 4.879884 4.314023 7.251094 5.545095 5.040051 26 C 9.113737 9.141534 2.509782 10.480711 10.508693 27 C 8.137240 7.600274 2.481236 9.434214 8.967154 28 C 10.313624 10.139896 3.778555 11.672160 11.519111 29 C 9.458026 8.768829 3.760727 10.738155 10.125456 30 C 10.473453 9.978170 4.270905 11.794572 11.350555 31 C 11.820145 11.197229 5.699148 13.126581 12.559576 32 H 2.735913 3.857054 4.305448 3.967220 4.823835 33 H 4.135521 4.487267 3.627786 5.465905 5.742629 34 H 2.891000 4.122682 4.787627 4.166616 5.116159 35 H 4.547721 3.841630 4.090637 5.566257 4.990557 36 H 3.345522 3.003838 5.343072 4.127600 3.843860 37 H 4.525366 4.631879 4.296366 5.487356 5.575259 38 H 4.015106 2.892342 4.929534 5.068519 4.212067 39 H 3.352042 1.084160 6.607660 3.866834 2.148036 40 H 2.152401 3.866122 8.649902 1.083443 3.410938 41 H 3.842356 2.165459 8.918702 3.400554 1.084120 42 H 3.680265 4.781875 7.098256 4.364935 5.343375 43 H 7.572972 8.329780 2.219927 8.915246 9.582998 44 H 5.765637 4.861734 7.955367 6.325973 5.492608 45 H 9.223247 9.520867 2.744509 10.595293 10.864428 46 H 7.391446 6.659056 2.669029 8.640299 8.010254 47 H 11.235753 11.161330 4.653910 12.604345 12.540483 48 H 9.809619 8.864544 4.628208 11.033273 10.185593 21 22 23 24 25 21 C 0.000000 22 C 6.866836 0.000000 23 C 5.040758 8.845211 0.000000 24 C 7.826867 2.537049 9.801116 0.000000 25 C 2.089378 7.655406 5.590850 7.954469 0.000000 26 C 8.818586 3.023056 11.091183 1.402969 9.015757 27 C 8.057117 3.775805 9.775986 1.402389 7.840396 28 C 9.870833 4.406519 12.198513 2.424469 9.855672 29 C 9.194106 4.957112 11.010590 2.425402 8.788125 30 C 10.046017 5.215292 12.167196 2.801416 9.755945 31 C 11.278035 6.619901 13.438677 4.229678 10.839696 32 H 4.932652 4.209728 4.841460 5.685664 6.024119 33 H 3.200490 3.815158 6.125047 4.661413 3.870844 34 H 2.644019 4.598421 5.106130 6.056964 4.134431 35 H 6.396469 4.866350 5.724282 4.891997 6.516809 36 H 6.130809 5.780203 4.312355 6.391827 6.560895 37 H 6.992753 4.638080 5.929041 5.352338 7.580012 38 H 3.675767 5.658466 5.114838 5.627597 3.138151 39 H 4.672608 7.273513 3.372097 7.421498 4.256772 40 H 5.016793 8.508319 2.162194 9.982023 6.294853 41 H 5.752008 9.429403 2.144709 9.838450 5.504145 42 H 1.081200 6.934029 5.139248 8.214816 3.149146 43 H 7.605080 1.080607 9.816723 2.947251 8.463635 44 H 3.135189 8.474603 6.177498 8.518458 1.081478 45 H 8.920763 2.725127 11.325291 2.165209 9.342764 46 H 7.504628 4.042011 8.883317 2.146492 7.190646 47 H 10.692288 5.065364 13.181820 3.407467 10.734686 48 H 9.562092 5.899490 11.173424 3.408688 8.939867 26 27 28 29 30 26 C 0.000000 27 C 2.413917 0.000000 28 C 1.384394 2.787897 0.000000 29 C 2.789192 1.385303 2.426834 0.000000 30 C 2.411115 2.410189 1.402410 1.401199 0.000000 31 C 3.716418 3.716484 2.451633 2.451431 1.428262 32 H 6.807436 6.137028 8.074681 7.516107 8.389338 33 H 5.691566 5.035023 6.808152 6.267694 7.061891 34 H 7.046060 6.563222 8.276763 7.868605 8.645702 35 H 6.250433 4.651277 7.185954 5.841464 7.015224 36 H 7.704488 6.335606 8.759351 7.577523 8.708339 37 H 6.547312 5.498323 7.635205 6.753242 7.729189 38 H 6.916425 5.337014 7.781706 6.411749 7.565689 39 H 8.794207 7.045762 9.684749 8.121912 9.389876 40 H 11.137672 10.256522 12.377796 11.587940 12.589268 41 H 11.207482 9.507639 12.144702 10.588250 11.867372 42 H 9.140316 8.600923 10.272226 9.793710 10.575076 43 H 2.914374 4.322954 4.250877 5.322475 5.296670 44 H 9.576905 8.258109 10.305252 9.086572 10.083573 45 H 1.084869 3.404153 2.129514 3.873974 3.387334 46 H 3.392566 1.084052 3.871877 2.146548 3.396386 47 H 2.146142 3.872585 1.084694 3.409476 2.159171 48 H 3.874015 2.147815 3.409689 1.084830 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.789187 0.000000 33 H 8.382358 3.254874 0.000000 34 H 10.009942 2.600583 1.779268 0.000000 35 H 8.255488 3.058729 4.263317 4.742860 0.000000 36 H 9.985999 2.497189 4.714773 4.521895 1.776157 37 H 9.035470 2.473381 4.856093 4.871128 1.774272 38 H 8.736635 4.031624 2.597138 3.461080 3.487019 39 H 10.540290 4.317668 4.524967 4.582323 3.540441 40 H 13.947936 4.491741 6.143922 4.647180 6.435971 41 H 13.013394 5.804030 6.595669 6.116223 5.553078 42 H 11.852903 4.893860 3.583225 2.543075 6.829779 43 H 6.630604 5.141634 4.656292 5.380282 5.922232 44 H 11.071519 6.955480 4.765365 5.186654 7.111740 45 H 4.579202 6.842257 5.837892 7.020745 6.736435 46 H 4.595036 5.568453 4.612094 6.101448 3.755850 47 H 2.674816 8.953094 7.664998 9.090823 8.217692 48 H 2.674760 8.044059 6.798046 8.423195 6.037930 36 37 38 39 40 36 H 0.000000 37 H 1.772468 0.000000 38 H 3.982492 4.817420 0.000000 39 H 3.164621 4.706368 2.405811 0.000000 40 H 4.929903 6.130917 6.047322 4.950188 0.000000 41 H 4.516442 6.283995 4.760876 2.498803 4.299310 42 H 6.395265 7.166632 4.506471 5.343812 4.657211 43 H 6.814841 5.597142 6.654154 8.334534 9.348217 44 H 7.244182 8.326089 3.661583 4.638203 7.110665 45 H 8.034732 6.797357 7.405933 9.285581 11.163743 46 H 5.478534 4.839337 4.488645 6.050081 9.513811 47 H 9.756600 8.570111 8.789181 10.732760 13.272232 48 H 7.806248 7.136748 6.538526 8.112941 11.940143 41 42 43 44 45 41 H 0.000000 42 H 6.217363 0.000000 43 H 10.474833 7.599463 0.000000 44 H 5.765850 4.166481 9.285219 0.000000 45 H 11.636055 9.120847 2.246203 9.985065 0.000000 46 H 8.502652 8.107148 4.796555 7.585695 4.297174 47 H 13.188507 11.047202 4.697316 11.189302 2.451390 48 H 10.543372 10.247115 6.345433 9.125354 4.958773 46 47 48 46 H 0.000000 47 H 4.956571 0.000000 48 H 2.479151 4.305422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759372 0.0623284 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2671005579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000094 -0.000698 0.000299 Rot= 1.000000 -0.000434 -0.000045 0.000064 Ang= -0.05 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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2265 2143. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3358 2812. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127095 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004376 -0.000001058 0.000029274 2 9 -0.000007454 -0.000005902 0.000036493 3 9 0.000018197 0.000004500 0.000000582 4 8 -0.000034528 -0.000013704 0.000034271 5 7 -0.000002207 0.000003059 -0.000006073 6 7 -0.000033033 -0.000027685 0.000012747 7 7 0.000004354 -0.000000571 -0.000002857 8 7 0.000012309 -0.000033222 0.000027061 9 7 -0.000023178 -0.000005325 0.000022128 10 6 0.000028156 0.000033243 -0.000056136 11 6 0.000011970 -0.000029573 0.000025509 12 6 -0.000000626 0.000007559 0.000008198 13 6 0.000003113 -0.000005512 0.000030396 14 6 -0.000005370 0.000012773 -0.000011571 15 6 0.000010804 0.000019739 -0.000060778 16 6 -0.000006232 0.000011196 -0.000047760 17 6 -0.000016035 0.000002960 -0.000018789 18 6 0.000010201 0.000001985 0.000010238 19 6 -0.000003334 -0.000003587 -0.000004827 20 6 0.000027874 0.000006556 0.000006745 21 6 -0.000027322 0.000045183 0.000002437 22 6 0.000010397 0.000006696 -0.000012292 23 6 -0.000034796 -0.000010407 0.000010201 24 6 0.000001330 0.000000218 0.000003249 25 6 0.000012435 -0.000023339 0.000002806 26 6 0.000029049 -0.000006289 -0.000006205 27 6 0.000000637 0.000005230 -0.000003383 28 6 -0.000022038 -0.000002412 0.000001413 29 6 -0.000013763 -0.000001286 0.000007716 30 6 -0.000000226 0.000000771 0.000011681 31 6 0.000027964 0.000008741 -0.000037150 32 1 -0.000000215 -0.000002284 -0.000007949 33 1 0.000004932 0.000003732 -0.000005232 34 1 0.000003487 -0.000002156 -0.000004237 35 1 0.000002214 0.000003508 -0.000001839 36 1 0.000001093 -0.000003956 -0.000004608 37 1 0.000005608 0.000001312 -0.000008009 38 1 0.000017021 0.000005138 0.000003563 39 1 0.000003381 0.000000706 0.000001838 40 1 -0.000000430 -0.000000793 -0.000000259 41 1 -0.000004643 0.000003056 0.000000437 42 1 -0.000001195 -0.000012703 0.000003197 43 1 0.000022471 0.000007459 -0.000003531 44 1 -0.000002637 0.000001129 0.000009969 45 1 -0.000036439 -0.000015420 0.000009372 46 1 0.000000991 0.000005061 -0.000002548 47 1 0.000005227 0.000001017 -0.000002184 48 1 0.000004862 0.000004659 -0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060778 RMS 0.000016567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062298 RMS 0.000012114 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 24 25 26 27 28 29 23 30 31 32 33 34 DE= 2.42D-07 DEPred=-2.70D-07 R=-8.96D-01 Trust test=-8.96D-01 RLast= 4.80D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00153 0.00352 0.00361 0.00514 Eigenvalues --- 0.00711 0.00990 0.01217 0.01324 0.01480 Eigenvalues --- 0.01678 0.01802 0.01887 0.01982 0.02058 Eigenvalues --- 0.02074 0.02123 0.02137 0.02157 0.02169 Eigenvalues --- 0.02182 0.02191 0.02204 0.02210 0.02220 Eigenvalues --- 0.02239 0.02250 0.02269 0.02277 0.02292 Eigenvalues --- 0.02466 0.02516 0.02821 0.02931 0.03827 Eigenvalues --- 0.04800 0.04912 0.05341 0.05582 0.05592 Eigenvalues --- 0.05698 0.05754 0.05870 0.06204 0.06903 Eigenvalues --- 0.07130 0.08169 0.08855 0.09356 0.12336 Eigenvalues --- 0.13967 0.14508 0.15338 0.15727 0.15854 Eigenvalues --- 0.15991 0.16000 0.16003 0.16009 0.16015 Eigenvalues --- 0.16029 0.16069 0.16104 0.16596 0.16993 Eigenvalues --- 0.17858 0.18523 0.19504 0.21365 0.21908 Eigenvalues --- 0.22514 0.22633 0.23424 0.23494 0.23791 Eigenvalues --- 0.24064 0.24171 0.24829 0.24889 0.24994 Eigenvalues --- 0.25003 0.25226 0.25954 0.26066 0.26781 Eigenvalues --- 0.27902 0.28450 0.29052 0.29774 0.31116 Eigenvalues --- 0.32184 0.33036 0.33687 0.34421 0.34463 Eigenvalues --- 0.34504 0.34580 0.34772 0.35045 0.35305 Eigenvalues --- 0.35339 0.35399 0.35463 0.35486 0.35519 Eigenvalues --- 0.35548 0.35620 0.35912 0.35988 0.36398 Eigenvalues --- 0.37309 0.41355 0.41679 0.42657 0.42692 Eigenvalues --- 0.42813 0.43590 0.44792 0.45569 0.46236 Eigenvalues --- 0.46498 0.46914 0.47540 0.47624 0.47982 Eigenvalues --- 0.48471 0.49097 0.49291 0.50450 0.52448 Eigenvalues --- 0.53171 0.54157 0.56097 0.57032 0.62111 Eigenvalues --- 0.63324 0.65519 1.27432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 RFO step: Lambda=-1.06487994D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31533 0.39413 0.18508 -0.01144 0.11691 Iteration 1 RMS(Cart)= 0.00901902 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00006405 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 3.30098 0.00004 -0.00000 0.00019 0.00019 3.30117 R2 3.23219 0.00001 -0.00005 0.00015 0.00009 3.23228 R3 2.55154 0.00003 -0.00003 0.00012 0.00010 2.55164 R4 2.53105 -0.00002 0.00002 -0.00011 -0.00009 2.53096 R5 2.65426 -0.00004 -0.00001 -0.00011 -0.00012 2.65414 R6 1.84549 -0.00000 -0.00000 -0.00001 -0.00001 1.84548 R7 2.55035 -0.00001 -0.00002 -0.00001 -0.00003 2.55032 R8 2.73671 -0.00001 0.00007 -0.00012 -0.00005 2.73666 R9 2.53366 0.00001 -0.00003 0.00009 0.00006 2.53372 R10 2.45386 -0.00003 0.00004 -0.00011 -0.00007 2.45379 R11 2.60134 0.00001 -0.00004 0.00001 -0.00004 2.60131 R12 2.49967 -0.00001 -0.00004 0.00001 -0.00003 2.49965 R13 2.50143 -0.00005 0.00006 -0.00015 -0.00010 2.50134 R14 2.55599 0.00001 0.00004 -0.00002 0.00002 2.55601 R15 2.19718 -0.00003 0.00001 -0.00003 -0.00002 2.19716 R16 2.94767 0.00002 -0.00006 0.00019 0.00014 2.94781 R17 2.92113 0.00000 0.00000 0.00004 0.00004 2.92117 R18 2.89771 0.00002 -0.00018 0.00021 0.00003 2.89774 R19 2.89047 0.00001 -0.00008 0.00010 0.00001 2.89048 R20 2.84352 -0.00001 -0.00001 -0.00002 -0.00003 2.84349 R21 2.06796 -0.00000 0.00001 -0.00001 -0.00000 2.06796 R22 2.06557 0.00000 0.00000 0.00001 0.00002 2.06558 R23 2.05971 -0.00001 0.00001 -0.00003 -0.00002 2.05969 R24 2.63658 0.00001 -0.00004 0.00002 -0.00001 2.63657 R25 2.63850 0.00001 0.00000 0.00005 0.00005 2.63855 R26 2.06172 0.00000 -0.00001 0.00000 -0.00000 2.06171 R27 2.06547 0.00000 0.00001 -0.00002 -0.00001 2.06546 R28 2.06551 0.00000 0.00001 -0.00002 -0.00000 2.06551 R29 2.61654 0.00001 0.00003 -0.00003 -0.00000 2.61654 R30 2.62901 -0.00001 -0.00000 -0.00004 -0.00004 2.62897 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59458 -0.00003 0.00002 -0.00007 -0.00004 2.59454 R33 2.77730 -0.00003 -0.00001 -0.00003 -0.00004 2.77726 R34 2.62016 -0.00001 -0.00003 0.00003 0.00000 2.62017 R35 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04742 R36 2.61847 0.00001 0.00002 0.00002 0.00004 2.61851 R37 2.04869 0.00000 -0.00001 0.00002 0.00001 2.04870 R38 2.04317 0.00000 0.00001 0.00000 0.00001 2.04318 R39 2.04205 0.00001 -0.00001 0.00005 0.00004 2.04209 R40 2.65123 -0.00002 0.00007 -0.00010 -0.00003 2.65120 R41 2.65013 -0.00000 -0.00008 0.00010 0.00001 2.65014 R42 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04369 R43 2.61613 -0.00001 0.00002 -0.00005 -0.00004 2.61609 R44 2.05011 0.00001 -0.00003 0.00005 0.00002 2.05012 R45 2.61784 -0.00001 0.00004 -0.00007 -0.00003 2.61781 R46 2.04856 0.00000 0.00006 -0.00003 0.00003 2.04859 R47 2.65017 0.00001 -0.00003 0.00005 0.00002 2.65019 R48 2.04977 0.00000 -0.00003 0.00004 0.00001 2.04979 R49 2.64788 0.00001 -0.00001 0.00003 0.00003 2.64791 R50 2.05003 0.00000 -0.00002 0.00004 0.00002 2.05005 R51 2.69902 0.00001 0.00002 -0.00000 0.00002 2.69905 A1 1.56385 -0.00001 0.00001 -0.00004 -0.00004 1.56381 A2 1.86907 0.00002 -0.00013 0.00009 -0.00003 1.86904 A3 2.09792 -0.00001 0.00009 -0.00012 -0.00004 2.09788 A4 1.91096 0.00001 -0.00001 0.00005 0.00004 1.91100 A5 2.27362 -0.00001 -0.00009 0.00009 0.00000 2.27362 A6 1.95550 -0.00000 0.00004 0.00000 0.00004 1.95554 A7 1.79361 -0.00002 0.00005 -0.00009 -0.00004 1.79357 A8 1.79149 0.00000 0.00000 0.00003 0.00003 1.79152 A9 1.87366 -0.00000 -0.00005 0.00006 0.00001 1.87367 A10 1.90493 0.00000 -0.00011 0.00001 -0.00010 1.90483 A11 1.93164 0.00000 0.00010 -0.00004 0.00006 1.93170 A12 1.91960 -0.00000 0.00011 -0.00011 0.00000 1.91960 A13 1.90882 0.00000 -0.00012 -0.00000 -0.00012 1.90870 A14 1.92456 0.00000 0.00006 0.00008 0.00014 1.92470 A15 1.94194 -0.00000 -0.00003 -0.00003 -0.00007 1.94188 A16 1.97000 -0.00000 -0.00003 -0.00012 -0.00015 1.96985 A17 1.85522 -0.00000 -0.00000 -0.00002 -0.00002 1.85520 A18 1.92047 -0.00000 -0.00008 0.00002 -0.00006 1.92041 A19 1.90012 0.00001 -0.00001 0.00018 0.00016 1.90028 A20 1.87249 0.00000 0.00017 -0.00001 0.00015 1.87265 A21 1.94439 0.00000 -0.00015 0.00010 -0.00005 1.94434 A22 1.89320 0.00000 0.00008 -0.00006 0.00001 1.89321 A23 1.87745 -0.00000 0.00002 -0.00000 0.00001 1.87746 A24 1.89642 -0.00000 -0.00008 -0.00001 -0.00009 1.89633 A25 1.94580 -0.00000 0.00015 -0.00008 0.00007 1.94586 A26 1.90565 0.00000 -0.00001 0.00006 0.00005 1.90569 A27 2.14657 0.00004 -0.00005 0.00019 0.00013 2.14671 A28 2.10666 -0.00003 0.00006 -0.00014 -0.00008 2.10658 A29 2.02995 -0.00001 -0.00001 -0.00005 -0.00005 2.02989 A30 1.92557 -0.00001 0.00007 -0.00017 -0.00010 1.92547 A31 1.93054 0.00001 0.00007 0.00001 0.00008 1.93062 A32 1.91997 0.00000 -0.00005 0.00006 0.00001 1.91998 A33 1.89945 -0.00000 -0.00001 0.00005 0.00004 1.89949 A34 1.89645 -0.00000 -0.00007 0.00003 -0.00004 1.89641 A35 1.89111 -0.00000 -0.00001 0.00002 0.00001 1.89112 A36 1.98264 -0.00000 -0.00003 0.00000 -0.00003 1.98261 A37 2.10862 0.00000 0.00017 0.00004 0.00020 2.10882 A38 2.19164 0.00000 -0.00014 -0.00003 -0.00017 2.19147 A39 2.08240 0.00002 -0.00008 0.00011 0.00002 2.08243 A40 2.04292 -0.00003 0.00006 -0.00013 -0.00007 2.04285 A41 2.15786 0.00001 0.00002 0.00002 0.00005 2.15791 A42 2.13398 0.00000 -0.00001 0.00002 0.00001 2.13398 A43 2.05674 -0.00001 0.00016 -0.00021 -0.00005 2.05669 A44 2.09244 0.00000 -0.00015 0.00019 0.00005 2.09249 A45 2.00046 0.00002 -0.00004 0.00008 0.00004 2.00051 A46 2.07765 0.00004 -0.00030 0.00027 -0.00002 2.07763 A47 2.20507 -0.00006 0.00034 -0.00036 -0.00002 2.20505 A48 2.04860 0.00000 -0.00001 0.00003 0.00001 2.04862 A49 2.11051 -0.00000 0.00005 -0.00003 0.00002 2.11053 A50 2.12407 -0.00000 -0.00003 -0.00000 -0.00004 2.12403 A51 2.06643 0.00001 0.00001 0.00004 0.00005 2.06648 A52 2.12148 -0.00000 -0.00004 0.00006 0.00002 2.12150 A53 2.09527 -0.00001 0.00003 -0.00010 -0.00007 2.09521 A54 1.92681 -0.00001 -0.00001 -0.00004 -0.00005 1.92677 A55 2.14391 -0.00000 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1.06368 D62 -1.02428 -0.00001 -0.00051 -0.00016 -0.00067 -1.02495 D63 1.92042 -0.00001 -0.00114 -0.00079 -0.00193 1.91849 D64 -1.24862 -0.00001 -0.00127 -0.00065 -0.00191 -1.25054 D65 -2.18203 -0.00002 -0.00126 -0.00091 -0.00217 -2.18420 D66 0.93212 -0.00002 -0.00139 -0.00076 -0.00216 0.92996 D67 -0.11741 -0.00001 -0.00122 -0.00070 -0.00192 -0.11933 D68 2.99673 -0.00001 -0.00135 -0.00055 -0.00190 2.99483 D69 -0.00222 0.00001 0.00026 0.00005 0.00031 -0.00191 D70 3.14034 0.00000 0.00027 0.00002 0.00029 3.14064 D71 3.13589 0.00000 -0.00003 0.00007 0.00004 3.13593 D72 -0.00473 0.00000 -0.00002 0.00004 0.00002 -0.00471 D73 -3.14110 -0.00000 -0.00026 -0.00002 -0.00028 -3.14139 D74 0.00877 -0.00000 -0.00018 -0.00008 -0.00026 0.00851 D75 0.00389 -0.00000 0.00003 -0.00005 -0.00002 0.00387 D76 -3.12942 0.00000 0.00011 -0.00011 -0.00000 -3.12942 D77 -3.13854 -0.00000 0.00003 -0.00005 -0.00001 -3.13855 D78 0.00302 -0.00000 0.00004 -0.00003 0.00001 0.00303 D79 0.00211 -0.00000 0.00002 -0.00002 0.00000 0.00211 D80 -3.13952 0.00000 0.00003 -0.00000 0.00002 -3.13949 D81 -0.00055 0.00000 -0.00003 0.00003 -0.00001 -0.00056 D82 -3.14084 0.00000 0.00002 -0.00002 0.00000 -3.14084 D83 3.13260 -0.00000 -0.00011 0.00009 -0.00003 3.13257 D84 -0.00769 -0.00000 -0.00006 0.00004 -0.00002 -0.00771 D85 -0.00016 0.00000 0.00035 0.00010 0.00046 0.00030 D86 3.13618 0.00000 0.00229 -0.00003 0.00226 3.13844 D87 -3.13953 0.00001 -0.00066 0.00012 -0.00054 -3.14007 D88 -0.00320 0.00001 0.00128 -0.00002 0.00126 -0.00193 D89 -3.13782 0.00001 0.01657 0.00009 0.01666 -3.12116 D90 0.00409 0.00001 0.01660 -0.00001 0.01659 0.02068 D91 0.00147 0.00001 0.01761 0.00008 0.01769 0.01916 D92 -3.13981 0.00001 0.01765 -0.00002 0.01763 -3.12219 D93 -3.14145 -0.00000 0.00000 -0.00002 -0.00001 -3.14147 D94 0.00158 -0.00000 -0.00002 -0.00001 -0.00003 0.00155 D95 0.00017 -0.00000 -0.00001 -0.00003 -0.00004 0.00014 D96 -3.13998 -0.00000 -0.00003 -0.00002 -0.00005 -3.14003 D97 3.14072 0.00000 0.00001 0.00001 0.00002 3.14074 D98 -0.00233 0.00000 0.00003 0.00000 0.00003 -0.00229 D99 -0.00215 -0.00000 -0.00005 0.00006 0.00001 -0.00214 D100 3.13799 0.00000 -0.00003 0.00005 0.00002 3.13801 D101 3.14113 -0.00000 0.00101 -0.00012 0.00089 -3.14116 D102 -0.00030 -0.00000 0.00241 -0.00025 0.00217 0.00186 D103 -0.00077 0.00000 0.00098 -0.00003 0.00095 0.00019 D104 3.14098 0.00000 0.00238 -0.00015 0.00223 -3.13998 D105 -3.14105 0.00000 -0.00094 0.00023 -0.00071 3.14143 D106 0.00135 0.00000 -0.00063 0.00009 -0.00055 0.00080 D107 0.00085 -0.00000 -0.00090 0.00013 -0.00077 0.00008 D108 -3.13994 0.00000 -0.00060 -0.00001 -0.00061 -3.14055 D109 0.00016 -0.00000 -0.00039 -0.00011 -0.00049 -0.00033 D110 -3.14135 0.00000 0.00020 -0.00004 0.00015 -3.14119 D111 -3.14158 -0.00000 -0.00176 0.00001 -0.00175 3.13986 D112 0.00009 -0.00000 -0.00118 0.00008 -0.00110 -0.00101 D113 -0.00032 0.00000 0.00023 -0.00010 0.00013 -0.00019 D114 3.14141 -0.00000 0.00046 -0.00015 0.00031 -3.14146 D115 3.14046 -0.00000 -0.00008 0.00004 -0.00003 3.14042 D116 -0.00099 -0.00000 0.00015 -0.00000 0.00015 -0.00084 D117 0.00037 0.00000 -0.00030 0.00014 -0.00016 0.00021 D118 -3.14150 0.00000 0.00001 0.00016 0.00017 -3.14133 D119 -3.14130 -0.00000 -0.00088 0.00008 -0.00081 3.14108 D120 0.00001 0.00000 -0.00058 0.00009 -0.00048 -0.00047 D121 -0.00029 -0.00000 0.00038 -0.00004 0.00034 0.00005 D122 3.14158 -0.00000 0.00007 -0.00006 0.00001 3.14159 D123 3.14116 0.00000 0.00015 0.00001 0.00016 3.14132 D124 -0.00016 -0.00000 -0.00016 -0.00001 -0.00017 -0.00033 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.060411 0.000006 NO RMS Displacement 0.009021 0.000004 NO Predicted change in Energy=-5.300922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751274 -1.702386 2.560473 2 9 0 -3.564078 -1.138976 1.726985 3 9 0 -6.998334 -1.095109 -1.445270 4 8 0 -0.864862 0.296969 -1.249696 5 7 0 -2.136905 2.031200 0.742858 6 7 0 1.551307 -1.019075 0.226660 7 7 0 -1.835724 2.739216 -0.365902 8 7 0 -3.516049 3.729550 0.761091 9 7 0 8.659897 0.914550 -1.676339 10 6 0 -1.555091 -0.207318 -0.135278 11 6 0 -0.883688 -1.560261 0.254713 12 6 0 -1.435048 0.798082 1.032757 13 6 0 -3.029911 -0.451538 -0.476798 14 6 0 -0.801145 -2.504791 -0.945562 15 6 0 0.480152 -1.381674 0.864798 16 6 0 -3.962159 -0.901086 0.458852 17 6 0 -3.507789 -0.232435 -1.770308 18 6 0 2.651272 -0.964922 1.052518 19 6 0 -5.296677 -1.124903 0.165399 20 6 0 -4.838770 -0.443128 -2.116007 21 6 0 -3.140214 2.632107 1.398601 22 6 0 2.402634 -1.304637 2.359354 23 6 0 -5.712093 -0.886343 -1.135751 24 6 0 3.948098 -0.565359 0.488158 25 6 0 -2.692636 3.745428 -0.311856 26 6 0 5.110367 -0.514294 1.272255 27 6 0 4.034791 -0.224183 -0.869339 28 6 0 6.322512 -0.134785 0.721643 29 6 0 5.242046 0.156825 -1.431825 30 6 0 6.395314 0.203726 -0.637364 31 6 0 7.643683 0.595582 -1.210071 32 1 0 -1.524709 -2.012459 1.017690 33 1 0 -0.378034 1.029379 1.187674 34 1 0 -1.851517 0.391246 1.954172 35 1 0 -0.146224 -2.087393 -1.711828 36 1 0 -1.792133 -2.665461 -1.377720 37 1 0 -0.400970 -3.472682 -0.632934 38 1 0 -1.068211 1.250498 -1.305820 39 1 0 -2.801872 0.106159 -2.520268 40 1 0 -5.983626 -1.472797 0.927583 41 1 0 -5.197251 -0.269912 -3.124380 42 1 0 -3.552019 2.246220 2.320834 43 1 0 3.085312 -1.344868 3.196066 44 1 0 -2.714542 4.513370 -1.073021 45 1 0 5.074996 -0.773944 2.325009 46 1 0 3.137207 -0.262305 -1.476043 47 1 0 7.215015 -0.099140 1.337064 48 1 0 5.298005 0.418872 -2.483054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431071 0.000000 3 F 8.744780 4.675387 0.000000 4 O 4.596380 4.267123 6.292504 0.000000 5 N 5.058159 3.613218 6.180227 2.931881 0.000000 6 N 2.560010 5.332215 8.711917 3.122415 4.813892 7 N 5.914733 4.733684 6.520707 2.772767 1.349573 8 N 7.138190 4.963649 6.345996 4.780656 2.187867 9 N 9.345868 12.853993 15.788360 9.554290 11.120717 10 C 3.849886 2.893448 5.668610 1.404510 2.473983 11 C 2.830165 3.086998 6.363584 2.390168 3.835027 12 C 3.655990 2.960898 6.377691 2.405373 1.448180 13 C 5.008692 2.369508 4.135275 2.417659 2.906719 14 C 3.917414 4.079430 6.375112 2.818939 5.020979 15 C 1.746905 4.142229 7.832387 3.016288 4.302507 16 C 5.222580 1.350268 3.589106 3.734665 3.465619 17 C 6.249483 3.613315 3.610229 2.745245 3.649572 18 C 2.535305 6.254260 9.968489 4.388138 5.656790 19 C 6.530511 2.332520 2.343241 4.864689 4.503177 20 C 7.396201 4.108240 2.353441 4.134027 4.647095 21 C 5.939819 3.809011 6.071641 4.200426 1.340789 22 C 1.710451 6.002414 10.143828 5.125125 5.860740 23 C 7.490201 3.587903 1.339329 4.990878 4.982289 24 C 3.975802 7.635215 11.128483 5.189251 6.620744 25 C 7.056166 5.364111 6.576812 4.013998 2.088022 26 C 4.698166 8.708788 12.423483 6.536187 7.699529 27 C 4.972944 8.082113 11.082420 4.941950 6.765779 28 C 6.072673 9.988181 13.530065 7.465315 8.732335 29 C 6.289844 9.444839 12.304243 6.111230 7.917793 30 C 6.761258 10.323879 13.480708 7.286550 8.834220 31 C 8.185534 11.715327 14.741181 8.513875 10.076450 32 H 2.767024 2.329184 6.071925 3.303014 4.098963 33 H 3.259211 3.891465 7.434663 2.591178 2.072471 34 H 3.394910 2.307825 6.344697 3.353677 2.058684 35 H 4.382498 4.940309 6.928715 2.532822 5.191446 36 H 4.786000 3.887047 5.438298 3.106801 5.164721 37 H 3.828768 4.584829 7.059600 3.847838 5.932874 38 H 5.194062 4.597483 6.378689 0.976586 2.438993 39 H 6.458298 4.491155 4.495437 2.324386 3.846551 40 H 6.933824 2.569960 2.608202 5.837325 5.206667 41 H 8.351916 5.192136 2.596971 4.754513 5.442093 42 H 5.845276 3.436911 6.101238 4.875354 2.130443 43 H 2.445308 6.812853 11.103346 6.169628 6.684880 44 H 7.990606 6.364807 7.067141 4.607664 3.129257 45 H 4.428546 8.667437 12.652408 7.014790 7.898326 46 H 4.905096 7.478981 10.169744 4.047293 6.164410 47 H 6.771047 10.836150 14.517321 8.493094 9.609882 48 H 7.114047 9.934175 12.432581 6.286251 8.263413 6 7 8 9 10 6 N 0.000000 7 N 5.093905 0.000000 8 N 6.965139 2.252635 0.000000 9 N 7.608702 10.733345 12.732594 0.000000 10 C 3.231046 2.968839 4.488626 10.391315 0.000000 11 C 2.494569 4.447139 5.930248 10.046575 1.559914 12 C 3.587502 2.425858 3.605256 10.452783 1.545815 13 C 4.669531 3.408709 4.387505 11.830330 1.533419 14 C 3.019186 5.376427 7.010732 10.086488 2.550172 15 C 1.298489 4.884634 6.488836 8.867821 2.553719 16 C 5.519615 4.295783 4.661883 12.929496 2.574545 17 C 5.495557 3.687665 4.701636 12.221988 2.546956 18 C 1.376552 5.988797 7.756213 6.861680 4.436025 19 C 6.849076 5.214585 5.204920 14.224532 3.864173 20 C 6.830292 4.712586 5.238180 13.573894 3.842062 21 C 6.059286 2.196961 1.323651 12.314539 3.595515 22 C 2.314019 6.460917 7.932735 7.769488 4.805297 23 C 7.391263 5.363169 5.452255 14.494466 4.329282 24 C 2.453333 6.715820 8.615928 5.392238 5.549951 25 C 6.403245 1.322756 1.352581 11.779461 4.116964 26 C 3.743658 7.843282 9.627385 4.830627 6.819363 27 C 2.828561 6.595311 8.677873 4.831104 5.637899 28 C 4.877639 8.717766 10.570332 3.509243 7.924405 29 C 4.213652 7.609189 9.709658 3.509365 6.929264 30 C 5.070126 8.616983 10.612362 2.590960 7.976841 31 C 6.464391 9.755355 11.757842 1.162685 9.296089 32 H 3.327825 4.958778 6.082923 10.933955 2.142147 33 H 2.973562 2.731667 4.161735 9.481558 2.159881 34 H 4.068479 3.300903 3.916425 11.133026 2.193616 35 H 2.789382 5.287919 7.162952 9.303800 2.829328 36 H 4.057489 5.498746 6.960069 11.052175 2.764474 37 H 3.251226 6.381027 7.969891 10.121057 3.498894 38 H 3.789636 1.920626 4.050892 9.740956 1.931955 39 H 5.268960 3.536626 4.940276 11.521192 2.709410 40 H 7.581054 6.051384 5.760301 15.063618 4.726842 41 H 7.571906 5.288093 5.824004 13.982858 4.712110 42 H 6.410278 3.226029 2.152756 12.918267 4.005004 43 H 3.358078 7.320106 8.675067 7.740885 5.824536 44 H 7.105955 2.102370 2.149593 11.945433 4.950614 45 H 4.108471 8.206177 9.825139 5.631457 7.094514 46 H 2.446830 5.913678 8.074992 5.650239 4.880403 47 H 5.844387 9.637024 11.408170 3.492255 8.893495 48 H 4.842311 7.794640 9.958544 3.492679 7.271113 11 12 13 14 15 11 C 0.000000 12 C 2.543842 0.000000 13 C 2.524014 2.526637 0.000000 14 C 1.529578 3.901865 3.066428 0.000000 15 C 1.504712 2.906465 3.871121 2.486064 0.000000 16 C 3.154864 3.098843 1.395214 3.812644 4.486634 17 C 3.570677 3.635299 1.396260 3.629012 4.916118 18 C 3.672447 4.450459 5.905778 4.275828 2.218712 19 C 4.435311 4.400268 2.450319 4.831991 5.824675 20 C 4.744572 4.800067 2.441116 4.682180 6.169035 21 C 4.896564 2.530826 3.610839 6.111797 5.431614 22 C 3.910853 4.572646 6.187413 4.756788 2.436302 23 C 5.069620 5.082600 2.795956 5.174259 6.526212 24 C 4.938672 5.579769 7.045332 5.326561 3.582580 25 C 5.634149 3.475106 4.213726 6.560835 6.143149 26 C 6.169128 6.679981 8.326299 6.620178 4.728347 27 C 5.219199 5.880657 7.079251 5.347266 4.120980 28 C 7.360661 7.819640 9.434215 7.690447 5.975650 29 C 6.581596 7.146254 8.349099 6.621239 5.506096 30 C 7.542634 8.028520 9.449340 7.695458 6.305484 31 C 8.916800 9.353857 10.749873 8.999855 7.715621 32 H 1.094315 2.812012 2.633553 2.149486 2.107305 33 H 2.798632 1.093058 3.463530 4.149708 2.579518 34 H 2.762831 1.089940 2.829932 4.230693 3.125166 35 H 2.165411 4.185664 3.537933 1.091011 2.743973 36 H 2.170616 4.234860 2.691692 1.092993 3.440970 37 H 2.162935 4.699284 4.007870 1.093018 2.718803 38 H 3.220199 2.410019 2.726256 3.781971 3.746645 39 H 3.762566 3.869231 2.130445 3.646871 4.944087 40 H 5.144878 5.085029 3.426323 5.606406 6.464725 41 H 5.629396 5.707589 3.426375 5.391446 7.027266 42 H 5.087057 2.870159 3.921383 6.388173 5.616054 43 H 4.944787 5.450302 7.189153 5.796813 3.496144 44 H 6.481042 4.458113 5.010514 7.275432 6.979453 45 H 6.356913 6.820693 8.581584 6.944169 4.859438 46 H 4.565940 5.322031 6.250412 4.562978 3.713821 47 H 8.300323 8.701793 10.410225 8.675042 6.872140 48 H 7.044549 7.605177 8.610276 6.936232 6.136920 16 17 18 19 20 16 C 0.000000 17 C 2.371223 0.000000 18 C 6.640330 6.814611 0.000000 19 C 1.384611 2.782729 7.998904 0.000000 20 C 2.758273 1.391189 8.149389 2.424729 0.000000 21 C 3.747289 4.287505 6.826397 4.504025 4.969370 22 C 6.654723 7.289501 1.372970 8.007817 8.556224 23 C 2.367540 2.385207 8.645263 1.386532 1.385654 24 C 7.917432 7.797548 1.469663 9.267315 9.165460 25 C 4.878091 4.314505 7.253018 5.543368 5.040323 26 C 9.117125 9.143810 2.509681 10.483537 10.510505 27 C 8.134709 7.596205 2.481200 9.431769 8.963381 28 C 10.316527 10.141705 3.778440 11.674557 11.520483 29 C 9.455750 8.765027 3.760636 10.735857 10.121802 30 C 10.473755 9.977237 4.270748 11.794590 11.349425 31 C 11.820359 11.196196 5.699004 13.126496 12.558315 32 H 2.736533 3.856686 4.305504 3.967606 4.823469 33 H 4.135678 4.487450 3.629352 5.466171 5.742887 34 H 2.891525 4.123587 4.788244 4.167439 5.117247 35 H 4.547586 3.839845 4.089931 5.565747 4.988682 36 H 3.345896 3.002867 5.342447 4.127513 3.842632 37 H 4.526275 4.630890 4.294856 5.487928 5.574206 38 H 4.014762 2.892470 4.929950 5.068228 4.212112 39 H 3.352009 1.084161 6.606723 3.866829 2.148044 40 H 2.152415 3.866120 8.650723 1.083445 3.410917 41 H 3.842316 2.165456 8.917894 3.400521 1.084126 42 H 3.679773 4.783632 7.099357 4.365112 5.345454 43 H 7.573383 8.328947 2.219808 8.915776 9.582397 44 H 5.763638 4.861905 7.957484 6.323862 5.492453 45 H 9.228698 9.525180 2.744110 10.599938 10.868064 46 H 7.385991 6.651576 2.668975 8.635323 8.003653 47 H 11.240267 11.164769 4.653848 12.608229 12.543355 48 H 9.805495 8.858567 4.628212 11.029271 10.179979 21 22 23 24 25 21 C 0.000000 22 C 6.866160 0.000000 23 C 5.041526 8.845310 0.000000 24 C 7.829231 2.536999 9.800989 0.000000 25 C 2.089372 7.655083 5.590101 7.957529 0.000000 26 C 8.831075 3.022953 11.093356 1.402956 9.030033 27 C 8.048766 3.775682 9.772982 1.402396 7.831148 28 C 9.882163 4.406370 12.200264 2.424407 9.868995 29 C 9.186980 4.956931 11.007680 2.425322 8.780181 30 C 10.048308 5.215072 12.166592 2.801278 9.759122 31 C 11.280294 6.619685 13.437945 4.229553 10.842870 32 H 4.932235 4.210118 4.841449 5.685606 6.023705 33 H 3.200448 3.814784 6.125397 4.663467 3.870775 34 H 2.644023 4.597607 5.107240 6.058038 4.134357 35 H 6.396282 4.866611 5.723048 4.890808 6.516590 36 H 6.131027 5.780452 4.311600 6.390789 6.560981 37 H 6.992785 4.638362 5.928744 5.350118 7.579969 38 H 3.676402 5.657648 5.114748 5.628415 3.138693 39 H 4.674657 7.272409 3.372140 7.420489 4.258321 40 H 5.015684 8.509265 2.162176 9.982769 6.292591 41 H 5.754171 9.428693 2.144690 9.837435 5.505120 42 H 1.081205 6.933106 5.140705 8.216777 3.149162 43 H 7.602919 1.080627 9.816782 2.946999 8.461756 44 H 3.135166 8.474425 6.176257 8.521827 1.081474 45 H 8.941425 2.724763 11.329200 2.165046 9.365570 46 H 7.486469 4.041821 8.877800 2.146502 7.169681 47 H 10.709541 5.065305 13.185015 3.407455 10.754590 48 H 9.548256 5.899370 11.168754 3.408674 8.923588 26 27 28 29 30 26 C 0.000000 27 C 2.414011 0.000000 28 C 1.384375 2.787989 0.000000 29 C 2.789227 1.385288 2.426905 0.000000 30 C 2.411075 2.410185 1.402422 1.401213 0.000000 31 C 3.716377 3.716479 2.451622 2.451437 1.428275 32 H 6.806874 6.137332 8.074167 7.516308 8.389127 33 H 5.701984 5.027498 6.816874 6.261663 7.063336 34 H 7.053570 6.557407 8.283151 7.863750 8.646470 35 H 6.245890 4.654270 7.181852 5.843661 7.013945 36 H 7.700285 6.338086 8.755518 7.579439 8.707161 37 H 6.538856 5.503145 7.627689 6.756861 7.726931 38 H 6.923568 5.329712 7.787965 6.405571 7.566160 39 H 8.796119 7.040927 9.686197 8.117382 9.388455 40 H 11.140655 10.254591 12.380376 11.586120 12.589597 41 H 11.208797 9.503573 12.145579 10.584223 11.865798 42 H 9.151879 8.593007 10.282653 9.786909 10.576964 43 H 2.914061 4.322611 4.250475 5.322026 5.296173 44 H 9.592024 8.248599 10.319617 9.078299 10.087235 45 H 1.084878 3.404133 2.129696 3.874021 3.387437 46 H 3.392639 1.084066 3.871982 2.146618 3.396444 47 H 2.146182 3.872683 1.084701 3.409527 2.159166 48 H 3.874061 2.147861 3.409726 1.084842 2.157996 31 32 33 34 35 31 C 0.000000 32 H 9.788984 0.000000 33 H 8.383633 3.255233 0.000000 34 H 10.010645 2.600308 1.779294 0.000000 35 H 8.254258 3.058775 4.263229 4.742492 0.000000 36 H 9.984845 2.497181 4.715163 4.522000 1.776178 37 H 9.033288 2.473782 4.856305 4.871052 1.774241 38 H 8.737001 4.031623 2.596681 3.461132 3.486606 39 H 10.538775 4.317040 4.525059 4.583128 3.538038 40 H 13.948165 4.492359 6.144200 4.647888 6.435797 41 H 13.011659 5.803515 6.595971 6.117415 5.550803 42 H 11.854773 4.893314 3.583146 2.543045 6.829495 43 H 6.630094 5.142304 4.654616 5.378538 5.922972 44 H 11.075228 6.955086 4.765313 5.186581 7.111569 45 H 4.579361 6.840987 5.855001 7.033617 6.729215 46 H 4.595110 5.569130 4.595732 6.089407 3.763969 47 H 2.674750 8.952406 7.677907 9.100731 8.211987 48 H 2.674681 8.044626 6.787074 8.414595 6.042829 36 37 38 39 40 36 H 0.000000 37 H 1.772469 0.000000 38 H 3.982960 4.817304 0.000000 39 H 3.163363 4.704727 2.406237 0.000000 40 H 4.930058 6.131949 6.046960 4.950185 0.000000 41 H 4.514898 6.282464 4.761069 2.498844 4.299271 42 H 6.395397 7.166568 4.507037 5.345919 4.656710 43 H 6.815640 5.598481 6.652418 8.333120 9.349225 44 H 7.244259 8.326062 3.662094 4.639575 7.107990 45 H 8.027795 6.783716 7.417566 9.289582 11.168451 46 H 5.484818 4.851396 4.472482 6.041427 9.509590 47 H 9.751142 8.559492 8.798761 10.735883 13.276247 48 H 7.810565 7.144609 6.527342 8.105997 11.936752 41 42 43 44 45 41 H 0.000000 42 H 6.219973 0.000000 43 H 10.473988 7.597112 0.000000 44 H 5.766430 4.166484 9.283446 0.000000 45 H 11.639113 9.140394 2.245782 10.008956 0.000000 46 H 8.495898 8.090409 4.796169 7.563893 4.297068 47 H 13.190830 11.063342 4.697040 11.210703 2.451750 48 H 10.537368 10.234230 6.345013 9.107910 4.958831 46 47 48 46 H 0.000000 47 H 4.956683 0.000000 48 H 2.479338 4.305411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759828 0.0623225 0.0596315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3015252314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000178 0.000523 -0.000085 Rot= 1.000000 0.000365 0.000029 -0.000032 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2095 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2256 2114. Error on total polarization charges = 0.01067 SCF Done: E(RPBE1PBE) = -1793.75127146 A.U. after 8 cycles NFock= 8 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 0.000008222 0.000001379 0.000004887 2 9 -0.000001548 -0.000002792 -0.000000700 3 9 -0.000012553 -0.000000336 -0.000005477 4 8 -0.000015919 0.000000882 -0.000002560 5 7 -0.000008819 0.000000994 0.000012584 6 7 -0.000009693 -0.000011693 -0.000000036 7 7 0.000001188 -0.000000215 0.000008434 8 7 -0.000009367 0.000002856 0.000004135 9 7 -0.000001851 0.000001799 0.000003407 10 6 0.000007012 0.000004321 0.000001227 11 6 0.000005818 -0.000009982 0.000005533 12 6 -0.000003971 -0.000009536 -0.000005630 13 6 -0.000001189 0.000000759 0.000010067 14 6 -0.000004450 0.000010586 -0.000000670 15 6 0.000002923 0.000013433 -0.000016460 16 6 0.000013579 0.000004059 -0.000003842 17 6 0.000001088 0.000002126 0.000000702 18 6 0.000011668 0.000003704 0.000001562 19 6 -0.000016834 -0.000002026 -0.000013412 20 6 0.000000504 0.000003039 -0.000002038 21 6 0.000009989 -0.000006423 -0.000002750 22 6 -0.000001514 -0.000003791 -0.000007265 23 6 0.000017546 0.000000624 0.000016206 24 6 -0.000013113 -0.000001275 -0.000006000 25 6 0.000007003 -0.000001892 0.000000054 26 6 0.000000296 -0.000004669 -0.000008038 27 6 -0.000004626 -0.000001439 0.000013535 28 6 -0.000004229 -0.000001842 -0.000004380 29 6 0.000007315 0.000004236 -0.000000094 30 6 0.000002145 0.000003154 0.000003665 31 6 0.000002361 0.000001930 -0.000009779 32 1 -0.000001878 -0.000008215 -0.000003148 33 1 0.000000163 0.000000314 -0.000000491 34 1 0.000002609 -0.000002295 0.000001788 35 1 0.000000099 0.000000533 -0.000003398 36 1 0.000000279 0.000000151 -0.000002297 37 1 0.000002666 0.000000100 -0.000005253 38 1 0.000009188 0.000003142 0.000001179 39 1 -0.000000070 0.000002915 -0.000000330 40 1 0.000004227 -0.000000763 0.000001487 41 1 0.000000342 0.000003464 0.000001713 42 1 0.000000220 -0.000003060 0.000002881 43 1 -0.000006364 -0.000006665 -0.000001455 44 1 -0.000002647 0.000002728 0.000007288 45 1 0.000002564 0.000001785 0.000004419 46 1 0.000000964 0.000002097 -0.000002125 47 1 -0.000001013 -0.000001060 -0.000000989 48 1 -0.000000329 0.000002860 0.000001863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017546 RMS 0.000006038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013388 RMS 0.000003146 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 24 25 26 27 28 29 23 30 31 32 33 34 35 DE= -5.09D-07 DEPred=-5.30D-07 R= 9.61D-01 Trust test= 9.61D-01 RLast= 3.53D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00175 0.00325 0.00357 0.00516 Eigenvalues --- 0.00670 0.00979 0.01235 0.01276 0.01490 Eigenvalues --- 0.01688 0.01801 0.01881 0.01989 0.02049 Eigenvalues --- 0.02072 0.02118 0.02137 0.02158 0.02168 Eigenvalues --- 0.02182 0.02192 0.02205 0.02210 0.02216 Eigenvalues --- 0.02237 0.02250 0.02269 0.02277 0.02291 Eigenvalues --- 0.02464 0.02516 0.02860 0.02933 0.03804 Eigenvalues --- 0.04821 0.04916 0.05344 0.05588 0.05617 Eigenvalues --- 0.05703 0.05758 0.05867 0.06190 0.06939 Eigenvalues --- 0.07122 0.08208 0.08902 0.09364 0.12246 Eigenvalues --- 0.14116 0.14829 0.15319 0.15671 0.15890 Eigenvalues --- 0.15976 0.16000 0.16003 0.16011 0.16011 Eigenvalues --- 0.16041 0.16052 0.16081 0.16494 0.16977 Eigenvalues --- 0.17813 0.19009 0.19410 0.21214 0.21914 Eigenvalues --- 0.22457 0.22743 0.23175 0.23471 0.23840 Eigenvalues --- 0.24039 0.24170 0.24836 0.24892 0.24993 Eigenvalues --- 0.25002 0.25251 0.25749 0.26095 0.26707 Eigenvalues --- 0.27751 0.28393 0.29012 0.29712 0.30923 Eigenvalues --- 0.32168 0.33447 0.33621 0.34427 0.34460 Eigenvalues --- 0.34503 0.34573 0.34786 0.34999 0.35217 Eigenvalues --- 0.35327 0.35399 0.35439 0.35459 0.35526 Eigenvalues --- 0.35558 0.35621 0.35881 0.36102 0.36289 Eigenvalues --- 0.37205 0.41272 0.41729 0.42601 0.42778 Eigenvalues --- 0.43076 0.43358 0.44776 0.45675 0.46171 Eigenvalues --- 0.46576 0.47070 0.47530 0.47643 0.47998 Eigenvalues --- 0.48266 0.48851 0.49310 0.50340 0.52466 Eigenvalues --- 0.53598 0.54405 0.56384 0.56942 0.61287 Eigenvalues --- 0.63348 0.65259 1.27099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 RFO step: Lambda=-7.48749650D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.92117 -0.14513 -0.31736 -0.09441 0.01070 RFO-DIIS coefs: -0.37497 Iteration 1 RMS(Cart)= 0.00582239 RMS(Int)= 0.00001442 Iteration 2 RMS(Cart)= 0.00002394 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30117 0.00000 0.00007 -0.00004 0.00003 3.30120 R2 3.23228 -0.00001 0.00007 -0.00011 -0.00004 3.23224 R3 2.55164 -0.00000 0.00006 -0.00004 0.00001 2.55165 R4 2.53096 0.00001 -0.00007 0.00008 0.00001 2.53097 R5 2.65414 0.00000 -0.00005 0.00002 -0.00002 2.65412 R6 1.84548 -0.00000 -0.00001 0.00000 -0.00001 1.84547 R7 2.55032 -0.00000 -0.00000 0.00000 0.00000 2.55032 R8 2.73666 0.00000 -0.00008 0.00006 -0.00003 2.73664 R9 2.53372 -0.00001 0.00005 -0.00006 -0.00001 2.53372 R10 2.45379 -0.00001 -0.00003 0.00001 -0.00002 2.45377 R11 2.60131 0.00001 0.00001 0.00002 0.00003 2.60134 R12 2.49965 -0.00000 0.00002 -0.00002 0.00000 2.49965 R13 2.50134 0.00001 -0.00009 0.00008 -0.00001 2.50133 R14 2.55601 0.00000 -0.00002 0.00003 0.00001 2.55601 R15 2.19716 -0.00000 -0.00002 0.00001 -0.00001 2.19715 R16 2.94781 0.00000 0.00009 -0.00005 0.00004 2.94785 R17 2.92117 -0.00001 0.00004 -0.00005 -0.00002 2.92115 R18 2.89774 -0.00001 0.00009 -0.00010 -0.00001 2.89773 R19 2.89048 -0.00000 0.00004 -0.00005 -0.00001 2.89047 R20 2.84349 -0.00001 0.00000 -0.00002 -0.00001 2.84348 R21 2.06796 0.00000 0.00000 0.00001 0.00001 2.06797 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00002 0.00001 -0.00001 2.05968 R24 2.63657 -0.00001 0.00003 -0.00004 -0.00001 2.63656 R25 2.63855 -0.00000 0.00001 -0.00001 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06546 -0.00000 -0.00001 0.00001 -0.00001 2.06545 R28 2.06551 0.00000 -0.00001 0.00001 -0.00000 2.06550 R29 2.61654 0.00001 -0.00004 0.00004 0.00001 2.61654 R30 2.62897 -0.00000 -0.00001 0.00000 -0.00001 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59454 -0.00000 -0.00004 0.00003 -0.00000 2.59453 R33 2.77726 -0.00001 -0.00000 -0.00000 -0.00000 2.77726 R34 2.62017 -0.00001 0.00004 -0.00005 -0.00001 2.62015 R35 2.04742 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61851 0.00000 -0.00001 0.00001 0.00000 2.61851 R37 2.04870 -0.00000 0.00001 -0.00001 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04209 -0.00000 0.00002 -0.00004 -0.00002 2.04207 R40 2.65120 0.00000 -0.00006 0.00009 0.00003 2.65123 R41 2.65014 -0.00001 0.00004 -0.00005 -0.00002 2.65013 R42 2.04369 0.00000 -0.00001 0.00001 -0.00000 2.04369 R43 2.61609 0.00000 -0.00003 0.00001 -0.00002 2.61607 R44 2.05012 0.00000 0.00003 -0.00001 0.00002 2.05014 R45 2.61781 0.00001 -0.00003 0.00004 0.00001 2.61782 R46 2.04859 -0.00000 -0.00004 0.00002 -0.00002 2.04857 R47 2.65019 -0.00000 0.00002 -0.00002 0.00000 2.65020 R48 2.04979 -0.00000 0.00002 -0.00002 -0.00000 2.04979 R49 2.64791 -0.00001 0.00001 -0.00003 -0.00002 2.64789 R50 2.05005 -0.00000 0.00002 -0.00002 -0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00001 0.00000 2.69905 A1 1.56381 -0.00000 -0.00002 0.00001 -0.00001 1.56380 A2 1.86904 0.00001 0.00001 0.00005 0.00006 1.86910 A3 2.09788 -0.00001 -0.00003 -0.00001 -0.00003 2.09785 A4 1.91100 -0.00000 0.00003 -0.00002 0.00001 1.91101 A5 2.27362 0.00001 -0.00001 0.00003 0.00002 2.27364 A6 1.95554 -0.00000 -0.00004 0.00004 -0.00000 1.95553 A7 1.79357 0.00000 -0.00007 0.00006 -0.00001 1.79356 A8 1.79152 -0.00000 0.00001 -0.00001 0.00000 1.79152 A9 1.87367 -0.00000 0.00003 -0.00002 0.00001 1.87368 A10 1.90483 0.00000 -0.00005 0.00005 0.00000 1.90483 A11 1.93170 -0.00000 0.00001 -0.00002 -0.00001 1.93170 A12 1.91960 -0.00000 -0.00005 0.00007 0.00002 1.91962 A13 1.90870 0.00000 -0.00001 0.00002 0.00000 1.90870 A14 1.92470 -0.00000 0.00006 -0.00009 -0.00003 1.92467 A15 1.94188 -0.00000 0.00001 -0.00003 -0.00002 1.94186 A16 1.96985 -0.00001 -0.00004 0.00001 -0.00003 1.96982 A17 1.85520 0.00000 -0.00007 0.00007 0.00000 1.85521 A18 1.92041 0.00001 0.00001 0.00001 0.00001 1.92043 A19 1.90028 -0.00000 0.00012 -0.00010 0.00002 1.90030 A20 1.87265 0.00000 -0.00002 0.00004 0.00001 1.87266 A21 1.94434 -0.00000 0.00004 -0.00008 -0.00003 1.94431 A22 1.89321 -0.00000 -0.00001 -0.00001 -0.00002 1.89319 A23 1.87746 0.00000 -0.00002 0.00003 0.00001 1.87746 A24 1.89633 0.00000 -0.00006 0.00006 0.00000 1.89633 A25 1.94586 -0.00000 0.00001 0.00001 0.00002 1.94588 A26 1.90569 -0.00000 0.00005 -0.00002 0.00002 1.90572 A27 2.14671 0.00001 0.00006 -0.00003 0.00003 2.14674 A28 2.10658 -0.00001 -0.00005 0.00002 -0.00003 2.10655 A29 2.02989 0.00000 -0.00001 0.00001 -0.00000 2.02989 A30 1.92547 0.00000 -0.00009 0.00010 0.00001 1.92548 A31 1.93062 0.00000 -0.00000 0.00001 0.00000 1.93063 A32 1.91998 0.00000 0.00003 -0.00002 0.00001 1.91999 A33 1.89949 -0.00000 0.00002 -0.00002 0.00000 1.89949 A34 1.89641 -0.00000 0.00002 -0.00005 -0.00003 1.89638 A35 1.89112 -0.00000 0.00002 -0.00002 0.00000 1.89112 A36 1.98261 0.00000 0.00002 -0.00002 0.00000 1.98261 A37 2.10882 -0.00001 -0.00001 -0.00005 -0.00006 2.10876 A38 2.19147 0.00000 -0.00001 0.00006 0.00006 2.19152 A39 2.08243 0.00000 0.00004 -0.00003 0.00001 2.08244 A40 2.04285 -0.00000 -0.00004 0.00003 -0.00002 2.04283 A41 2.15791 0.00000 0.00000 0.00000 0.00001 2.15791 A42 2.13398 -0.00000 0.00001 -0.00001 -0.00000 2.13398 A43 2.05669 0.00000 -0.00010 0.00009 -0.00001 2.05668 A44 2.09249 -0.00000 0.00009 -0.00008 0.00001 2.09250 A45 2.00051 -0.00000 0.00007 -0.00009 -0.00002 2.00049 A46 2.07763 -0.00000 0.00032 -0.00023 0.00009 2.07772 A47 2.20505 0.00000 -0.00039 0.00031 -0.00008 2.20498 A48 2.04862 -0.00000 0.00002 -0.00002 -0.00000 2.04861 A49 2.11053 -0.00000 0.00002 -0.00004 -0.00002 2.11051 A50 2.12403 0.00001 -0.00004 0.00006 0.00002 2.12406 A51 2.06648 0.00000 0.00002 -0.00001 0.00001 2.06649 A52 2.12150 -0.00000 0.00003 -0.00003 0.00000 2.12150 A53 2.09521 0.00000 -0.00005 0.00004 -0.00001 2.09520 A54 1.92677 0.00000 -0.00002 0.00002 0.00000 1.92677 A55 2.14387 -0.00000 0.00002 -0.00003 -0.00001 2.14386 A56 2.21252 -0.00000 -0.00001 0.00002 0.00001 2.21253 A57 1.92228 0.00000 -0.00003 0.00006 0.00003 1.92231 A58 2.10623 -0.00001 0.00017 -0.00023 -0.00006 2.10617 A59 2.25466 0.00001 -0.00014 0.00017 0.00003 2.25470 A60 2.06893 0.00000 0.00001 0.00000 0.00001 2.06894 A61 2.08478 -0.00000 0.00003 -0.00003 -0.00001 2.08477 A62 2.12948 0.00000 -0.00003 0.00003 -0.00000 2.12948 A63 2.12503 0.00000 -0.00039 0.00035 -0.00004 2.12500 A64 2.08564 0.00000 0.00032 -0.00024 0.00008 2.08572 A65 2.07251 -0.00000 0.00007 -0.00011 -0.00004 2.07247 A66 2.00188 -0.00000 0.00004 -0.00004 -0.00000 2.00188 A67 2.12295 0.00000 -0.00002 0.00005 0.00003 2.12298 A68 2.15834 -0.00000 -0.00002 -0.00000 -0.00002 2.15831 A69 2.10955 0.00000 0.00000 0.00002 0.00002 2.10957 A70 2.10205 0.00000 -0.00025 0.00027 0.00002 2.10207 A71 2.07158 -0.00000 0.00025 -0.00029 -0.00004 2.07154 A72 2.11044 0.00000 -0.00008 0.00010 0.00002 2.11046 A73 2.07373 0.00000 0.00011 -0.00006 0.00004 2.07377 A74 2.09902 -0.00000 -0.00002 -0.00004 -0.00006 2.09896 A75 2.09099 0.00000 -0.00003 0.00004 0.00002 2.09100 A76 2.09878 -0.00000 0.00006 -0.00006 -0.00000 2.09878 A77 2.09342 -0.00000 -0.00003 0.00002 -0.00001 2.09341 A78 2.09008 0.00000 0.00004 -0.00002 0.00002 2.09010 A79 2.10001 -0.00000 -0.00002 0.00000 -0.00002 2.09999 A80 2.09309 -0.00000 -0.00002 0.00001 -0.00000 2.09309 A81 2.09281 -0.00001 0.00000 -0.00004 -0.00003 2.09277 A82 2.09458 0.00001 -0.00001 0.00003 0.00002 2.09460 A83 2.09580 -0.00000 0.00001 0.00000 0.00001 2.09581 A84 3.14164 -0.00001 0.00012 -0.00015 -0.00002 3.14162 A85 3.14162 -0.00000 0.00003 0.00000 0.00004 3.14166 D1 0.00704 0.00000 0.00011 -0.00004 0.00007 0.00711 D2 3.12428 -0.00000 0.00031 -0.00020 0.00011 3.12439 D3 -0.00387 0.00000 -0.00003 0.00007 0.00004 -0.00383 D4 3.14083 0.00000 0.00092 0.00001 0.00092 -3.14143 D5 -2.81184 0.00001 -0.00006 0.00021 0.00015 -2.81168 D6 -0.73186 0.00001 -0.00013 0.00031 0.00018 -0.73167 D7 1.38941 0.00000 -0.00007 0.00022 0.00015 1.38955 D8 3.10583 -0.00000 -0.00021 0.00006 -0.00015 3.10568 D9 0.00001 -0.00000 -0.00011 0.00014 0.00003 0.00004 D10 -0.98362 -0.00000 -0.00025 -0.00002 -0.00027 -0.98390 D11 1.10283 -0.00000 -0.00031 0.00000 -0.00030 1.10252 D12 -3.12110 -0.00000 -0.00027 -0.00001 -0.00028 -3.12138 D13 2.11378 -0.00000 -0.00037 -0.00013 -0.00050 2.11328 D14 -2.08296 -0.00000 -0.00042 -0.00010 -0.00053 -2.08349 D15 -0.02370 -0.00000 -0.00039 -0.00012 -0.00051 -0.02421 D16 -0.00517 0.00000 0.00009 -0.00011 -0.00002 -0.00519 D17 -3.13940 -0.00000 0.00003 -0.00006 -0.00003 -3.13943 D18 -3.10625 0.00000 0.00021 -0.00002 0.00019 -3.10607 D19 0.04271 0.00000 0.00014 0.00004 0.00018 0.04289 D20 -0.00808 -0.00000 -0.00015 -0.00001 -0.00015 -0.00823 D21 -3.12397 -0.00000 -0.00036 0.00016 -0.00020 -3.12417 D22 0.00508 0.00000 0.00012 0.00007 0.00019 0.00527 D23 -3.13764 0.00000 -0.00052 0.00002 -0.00049 -3.13813 D24 0.00521 -0.00000 0.00010 -0.00013 -0.00003 0.00518 D25 -3.14120 0.00000 0.00000 -0.00003 -0.00003 -3.14123 D26 0.00775 -0.00000 -0.00003 0.00003 -0.00000 0.00775 D27 -3.14157 0.00000 0.00004 -0.00003 0.00001 -3.14156 D28 -0.00821 0.00000 -0.00005 0.00007 0.00002 -0.00818 D29 3.13832 0.00000 0.00005 -0.00004 0.00002 3.13834 D30 -0.92465 0.00000 -0.00006 -0.00006 -0.00012 -0.92477 D31 1.24412 0.00000 -0.00007 -0.00007 -0.00014 1.24399 D32 -2.99093 0.00000 -0.00016 0.00003 -0.00013 -2.99107 D33 -2.99512 -0.00000 0.00001 -0.00015 -0.00014 -2.99526 D34 -0.82635 -0.00000 -0.00000 -0.00015 -0.00016 -0.82650 D35 1.22178 -0.00000 -0.00010 -0.00006 -0.00015 1.22163 D36 1.17199 0.00000 -0.00003 -0.00009 -0.00012 1.17187 D37 -2.94243 0.00000 -0.00004 -0.00009 -0.00014 -2.94256 D38 -0.89430 0.00000 -0.00013 0.00000 -0.00013 -0.89443 D39 1.16647 -0.00000 0.00023 -0.00013 0.00010 1.16657 D40 -0.91813 -0.00000 0.00026 -0.00011 0.00015 -0.91798 D41 -3.01912 -0.00000 0.00024 -0.00013 0.00010 -3.01902 D42 -3.06551 0.00000 0.00022 -0.00008 0.00013 -3.06538 D43 1.13308 0.00000 0.00024 -0.00007 0.00017 1.13325 D44 -0.96791 -0.00000 0.00022 -0.00009 0.00013 -0.96778 D45 -0.95904 0.00000 0.00021 -0.00008 0.00013 -0.95891 D46 -3.04364 0.00000 0.00024 -0.00007 0.00017 -3.04346 D47 1.13856 0.00000 0.00021 -0.00008 0.00013 1.13869 D48 -3.09594 -0.00000 0.00013 -0.00014 -0.00001 -3.09595 D49 0.04957 -0.00000 0.00018 -0.00018 0.00000 0.04957 D50 1.12655 -0.00000 0.00009 -0.00011 -0.00002 1.12653 D51 -2.01112 -0.00000 0.00014 -0.00015 -0.00001 -2.01113 D52 -0.98643 0.00000 0.00012 -0.00015 -0.00003 -0.98646 D53 2.15908 0.00000 0.00017 -0.00019 -0.00002 2.15906 D54 1.12734 -0.00000 0.00008 -0.00025 -0.00018 1.12716 D55 -0.97528 -0.00000 0.00011 -0.00029 -0.00019 -0.97546 D56 -3.06391 -0.00000 0.00006 -0.00026 -0.00020 -3.06411 D57 -1.06911 0.00000 0.00011 -0.00025 -0.00013 -1.06925 D58 3.11145 0.00000 0.00014 -0.00029 -0.00015 3.11131 D59 1.02282 0.00000 0.00010 -0.00026 -0.00016 1.02266 D60 -3.11689 -0.00000 0.00007 -0.00024 -0.00017 -3.11706 D61 1.06368 -0.00000 0.00010 -0.00028 -0.00018 1.06350 D62 -1.02495 -0.00000 0.00006 -0.00025 -0.00019 -1.02514 D63 1.91849 -0.00000 -0.00165 -0.00001 -0.00166 1.91682 D64 -1.25054 -0.00000 -0.00142 -0.00020 -0.00162 -1.25215 D65 -2.18420 -0.00000 -0.00166 -0.00004 -0.00170 -2.18590 D66 0.92996 -0.00000 -0.00143 -0.00022 -0.00165 0.92831 D67 -0.11933 -0.00000 -0.00153 -0.00013 -0.00166 -0.12099 D68 2.99483 -0.00000 -0.00130 -0.00031 -0.00161 2.99322 D69 -0.00191 0.00000 0.00002 -0.00000 0.00001 -0.00189 D70 3.14064 0.00000 0.00003 -0.00000 0.00003 3.14066 D71 3.13593 0.00000 -0.00003 0.00003 -0.00000 3.13593 D72 -0.00471 0.00000 -0.00001 0.00003 0.00001 -0.00470 D73 -3.14139 -0.00000 -0.00003 0.00001 -0.00002 -3.14140 D74 0.00851 -0.00000 -0.00005 0.00003 -0.00002 0.00848 D75 0.00387 -0.00000 0.00002 -0.00002 -0.00000 0.00387 D76 -3.12942 -0.00000 -0.00001 -0.00000 -0.00001 -3.12943 D77 -3.13855 -0.00000 0.00001 -0.00001 0.00000 -3.13855 D78 0.00303 0.00000 0.00001 0.00001 0.00001 0.00305 D79 0.00211 -0.00000 -0.00000 -0.00001 -0.00001 0.00210 D80 -3.13949 0.00000 -0.00001 0.00001 0.00000 -3.13949 D81 -0.00056 -0.00000 -0.00001 0.00000 -0.00001 -0.00056 D82 -3.14084 -0.00000 -0.00003 0.00001 -0.00001 -3.14085 D83 3.13257 -0.00000 0.00002 -0.00002 -0.00000 3.13257 D84 -0.00771 -0.00000 -0.00000 -0.00001 -0.00001 -0.00772 D85 0.00030 -0.00000 -0.00004 -0.00010 -0.00014 0.00016 D86 3.13844 -0.00000 -0.00109 -0.00002 -0.00111 3.13732 D87 -3.14007 -0.00000 0.00065 -0.00005 0.00060 -3.13947 D88 -0.00193 -0.00000 -0.00040 0.00003 -0.00037 -0.00231 D89 -3.12116 -0.00000 -0.00811 -0.00002 -0.00813 -3.12929 D90 0.02068 -0.00000 -0.00827 0.00004 -0.00823 0.01245 D91 0.01916 -0.00000 -0.00883 -0.00007 -0.00890 0.01026 D92 -3.12219 -0.00000 -0.00899 -0.00001 -0.00900 -3.13118 D93 -3.14147 0.00000 -0.00000 0.00001 0.00001 -3.14146 D94 0.00155 -0.00000 0.00001 -0.00002 -0.00000 0.00155 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14003 -0.00000 0.00002 -0.00003 -0.00001 -3.14004 D97 3.14074 0.00000 0.00001 -0.00001 -0.00000 3.14074 D98 -0.00229 0.00000 -0.00001 0.00002 0.00001 -0.00229 D99 -0.00214 0.00000 0.00003 -0.00002 0.00001 -0.00214 D100 3.13801 0.00000 0.00001 0.00001 0.00002 3.13803 D101 -3.14116 -0.00000 -0.00063 0.00003 -0.00060 3.14143 D102 0.00186 -0.00000 -0.00132 0.00006 -0.00127 0.00059 D103 0.00019 -0.00000 -0.00047 -0.00003 -0.00050 -0.00031 D104 -3.13998 -0.00000 -0.00117 0.00000 -0.00117 -3.14114 D105 3.14143 0.00000 0.00063 -0.00011 0.00052 -3.14124 D106 0.00080 0.00000 0.00044 -0.00006 0.00038 0.00118 D107 0.00008 0.00000 0.00047 -0.00005 0.00042 0.00050 D108 -3.14055 -0.00000 0.00028 -0.00000 0.00028 -3.14027 D109 -0.00033 0.00000 0.00013 0.00009 0.00022 -0.00011 D110 -3.14119 0.00000 -0.00011 0.00003 -0.00008 -3.14127 D111 3.13986 0.00000 0.00081 0.00007 0.00088 3.14074 D112 -0.00101 0.00000 0.00058 0.00000 0.00058 -0.00043 D113 -0.00019 -0.00000 -0.00014 0.00007 -0.00007 -0.00026 D114 -3.14146 -0.00000 -0.00029 0.00008 -0.00022 3.14151 D115 3.14042 0.00000 0.00006 0.00002 0.00007 3.14050 D116 -0.00084 0.00000 -0.00010 0.00002 -0.00007 -0.00092 D117 0.00021 0.00000 0.00022 -0.00008 0.00014 0.00035 D118 -3.14133 0.00000 0.00010 -0.00006 0.00004 -3.14129 D119 3.14108 0.00000 0.00045 -0.00002 0.00044 3.14151 D120 -0.00047 0.00000 0.00034 0.00001 0.00034 -0.00013 D121 0.00005 -0.00000 -0.00021 -0.00000 -0.00021 -0.00016 D122 3.14159 -0.00000 -0.00009 -0.00002 -0.00012 3.14148 D123 3.14132 0.00000 -0.00006 -0.00001 -0.00007 3.14125 D124 -0.00033 -0.00000 0.00006 -0.00003 0.00003 -0.00030 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.039338 0.000006 NO RMS Displacement 0.005823 0.000004 NO Predicted change in Energy=-1.851747D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751225 -1.700805 2.559393 2 9 0 -3.564075 -1.141274 1.725891 3 9 0 -6.998024 -1.095360 -1.446672 4 8 0 -0.865391 0.299885 -1.248795 5 7 0 -2.138717 2.030845 0.745793 6 7 0 1.551811 -1.018334 0.225513 7 7 0 -1.837741 2.740538 -0.361951 8 7 0 -3.519318 3.727982 0.765717 9 7 0 8.662697 0.907985 -1.677084 10 6 0 -1.555404 -0.206166 -0.135058 11 6 0 -0.883271 -1.559236 0.253319 12 6 0 -1.436038 0.797864 1.034212 13 6 0 -3.030058 -0.450774 -0.476983 14 6 0 -0.800284 -2.502277 -0.948084 15 6 0 0.480495 -1.380615 0.863542 16 6 0 -3.962146 -0.902011 0.458005 17 6 0 -3.507929 -0.230318 -1.770265 18 6 0 2.651578 -0.963834 1.051638 19 6 0 -5.296512 -1.126220 0.164139 20 6 0 -4.838755 -0.441325 -2.116355 21 6 0 -3.142781 2.630038 1.401940 22 6 0 2.402622 -1.303180 2.358507 23 6 0 -5.711930 -0.886266 -1.136746 24 6 0 3.948743 -0.565179 0.487421 25 6 0 -2.695519 3.745959 -0.306905 26 6 0 5.108822 -0.504617 1.274105 27 6 0 4.038128 -0.234728 -0.872543 28 6 0 6.321495 -0.126832 0.723499 29 6 0 5.245936 0.144539 -1.435031 30 6 0 6.397061 0.200584 -0.638074 31 6 0 7.646003 0.590574 -1.210810 32 1 0 -1.524023 -2.012670 1.015796 33 1 0 -0.379182 1.029706 1.189400 34 1 0 -1.852239 0.389632 1.955127 35 1 0 -0.145753 -2.083547 -1.713955 36 1 0 -1.791228 -2.663095 -1.380283 37 1 0 -0.399404 -3.470271 -0.636683 38 1 0 -1.069125 1.253398 -1.303712 39 1 0 -2.802121 0.109618 -2.519722 40 1 0 -5.983322 -1.475450 0.925836 41 1 0 -5.197242 -0.267036 -3.124541 42 1 0 -3.554597 2.242589 2.323512 43 1 0 3.085234 -1.344006 3.195230 44 1 0 -2.717811 4.514891 -1.067058 45 1 0 5.071197 -0.754812 2.329076 46 1 0 3.142249 -0.279911 -1.481261 47 1 0 7.212253 -0.083719 1.340967 48 1 0 5.303988 0.398055 -2.488235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430532 0.000000 3 F 8.744482 4.675390 0.000000 4 O 4.595487 4.267152 6.292459 0.000000 5 N 5.056295 3.613112 6.180043 2.931887 0.000000 6 N 2.560019 5.332780 8.712165 3.123164 4.815411 7 N 5.912912 4.733686 6.520679 2.772859 1.349573 8 N 7.136283 4.963224 6.345131 4.780527 2.187860 9 N 9.345850 12.855881 15.790018 9.557076 11.126621 10 C 3.848967 2.893496 5.668608 1.404498 2.473938 11 C 2.830123 3.087049 6.363596 2.390187 3.835017 12 C 3.654263 2.960949 6.377677 2.405357 1.448166 13 C 5.008019 2.369518 4.135280 2.417636 2.906561 14 C 3.918154 4.079340 6.374949 2.819003 5.020938 15 C 1.746919 4.142400 7.832413 3.016199 4.302580 16 C 5.222046 1.350275 3.589114 3.734649 3.465452 17 C 6.248893 3.613322 3.610231 2.745187 3.649403 18 C 2.535309 6.254634 9.968634 4.388400 5.657611 19 C 6.530123 2.332516 2.343247 4.864667 4.503004 20 C 7.395727 4.108235 2.353440 4.133966 4.646904 21 C 5.937944 3.808573 6.070921 4.200299 1.340786 22 C 1.710430 6.002323 10.143703 5.124681 5.860062 23 C 7.489812 3.587896 1.339333 4.990836 4.982102 24 C 3.975781 7.635976 11.128949 5.190248 6.622934 25 C 7.054285 5.363926 6.576396 4.013970 2.088018 26 C 4.698030 8.707962 12.422855 6.534790 7.696395 27 C 4.973057 8.084997 11.084537 4.946906 6.775341 28 C 6.072546 9.987912 13.529866 7.464809 8.731051 29 C 6.289923 9.447806 12.306585 6.116138 7.927625 30 C 6.761253 10.325364 13.481899 7.288762 8.838803 31 C 8.185524 11.717054 14.742643 8.516442 10.081836 32 H 2.767075 2.329244 6.072058 3.303041 4.098873 33 H 3.257359 3.891596 7.434638 2.591106 2.072445 34 H 3.393094 2.307944 6.344804 3.353660 2.058673 35 H 4.383213 4.940176 6.928316 2.532785 5.191386 36 H 4.786556 3.886804 5.438099 3.107042 5.164690 37 H 3.830125 4.584880 7.059608 3.847844 5.932851 38 H 5.192742 4.597579 6.378789 0.976582 2.439041 39 H 6.457655 4.491162 4.495443 2.324302 3.846402 40 H 6.933500 2.569925 2.608234 5.837298 5.206487 41 H 8.351470 5.192130 2.596956 4.754445 5.441904 42 H 5.843466 3.436244 6.100277 4.875172 2.130434 43 H 2.445239 6.812736 11.103205 6.169212 6.684237 44 H 7.988756 6.364663 7.066770 4.607685 3.129259 45 H 4.428330 8.664935 12.650626 7.011179 7.889837 46 H 4.905386 7.483485 10.173067 4.056031 6.179641 47 H 6.770850 10.834936 14.516416 8.491311 9.605532 48 H 7.114169 9.938357 12.436022 6.293417 8.277608 6 7 8 9 10 6 N 0.000000 7 N 5.095420 0.000000 8 N 6.966756 2.252638 0.000000 9 N 7.608895 10.739974 12.740532 0.000000 10 C 3.231782 2.968882 4.488415 10.393689 0.000000 11 C 2.494589 4.447204 5.930089 10.046848 1.559935 12 C 3.588846 2.425824 3.605237 10.456945 1.545806 13 C 4.670026 3.408713 4.386989 11.832455 1.533411 14 C 3.018571 5.376522 7.010448 10.085106 2.550166 15 C 1.298478 4.884666 6.488901 8.867971 2.553706 16 C 5.520082 4.295764 4.661289 12.931409 2.574555 17 C 5.495914 3.687664 4.701007 12.224098 2.546928 18 C 1.376568 5.989540 7.757244 6.861719 4.436328 19 C 6.849448 5.214565 5.204189 14.226300 3.864183 20 C 6.830565 4.712565 5.237401 13.575817 3.842035 21 C 6.060841 2.196964 1.323646 12.321330 3.595300 22 C 2.314018 6.460126 7.932146 7.769414 4.804922 23 C 7.391558 5.363148 5.451439 14.496248 4.329275 24 C 2.453411 6.718080 8.618620 5.392278 5.550856 25 C 6.404825 1.322756 1.352584 11.787306 4.116878 26 C 3.743766 7.839800 9.623833 4.830630 6.818117 27 C 2.828700 6.605964 8.689186 4.831120 5.642012 28 C 4.877772 8.716258 10.568963 3.509255 7.923948 29 C 4.213815 7.620315 9.721833 3.509373 6.933336 30 C 5.070305 8.622040 10.618274 2.590958 7.978732 31 C 6.464579 9.761368 11.764964 1.162682 9.298275 32 H 3.327763 4.958790 6.082666 10.933942 2.142174 33 H 2.975278 2.731489 4.161809 9.486155 2.159876 34 H 4.069581 3.300882 3.916430 11.136675 2.193618 35 H 2.788896 5.287962 7.162652 9.302657 2.829238 36 H 4.057059 5.498947 6.959704 11.051030 2.764543 37 H 3.250018 6.381101 7.969657 10.117967 3.498907 38 H 3.790594 1.920747 4.050870 9.745105 1.931980 39 H 5.269281 3.536630 4.939741 11.523432 2.709363 40 H 7.581401 6.051346 5.759571 15.065253 4.726843 41 H 7.572122 5.288067 5.823204 13.984768 4.712080 42 H 6.411756 3.226028 2.152757 12.924713 4.004715 43 H 3.358075 7.319339 8.674543 7.740737 5.824175 44 H 7.107530 2.102385 2.149583 11.953989 4.950574 45 H 4.108588 8.197105 9.815114 5.631438 7.091178 46 H 2.447006 5.930959 8.092502 5.650203 4.887294 47 H 5.844514 9.632173 11.402920 3.492262 8.891876 48 H 4.842460 7.811057 9.976339 3.492696 7.276935 11 12 13 14 15 11 C 0.000000 12 C 2.543868 0.000000 13 C 2.524029 2.526599 0.000000 14 C 1.529570 3.901873 3.066349 0.000000 15 C 1.504704 2.906544 3.871122 2.486063 0.000000 16 C 3.154886 3.098840 1.395208 3.812520 4.486711 17 C 3.570678 3.635241 1.396260 3.628929 4.916060 18 C 3.672462 4.451122 5.906005 4.275635 2.218714 19 C 4.435330 4.400271 2.450322 4.831836 5.824748 20 C 4.744569 4.800015 2.441110 4.682054 6.168992 21 C 4.896400 2.530821 3.610327 6.111511 5.431698 22 C 3.910815 4.572029 6.187132 4.757099 2.436286 23 C 5.069627 5.082578 2.795958 5.174104 6.526228 24 C 4.938756 5.581463 7.046050 5.326001 3.582618 25 C 5.634109 3.475076 4.213479 6.560754 6.143189 26 C 6.169231 6.677515 8.325297 6.621655 4.728357 27 C 5.219392 5.887993 7.082542 5.343943 4.121141 28 C 7.360809 7.818627 9.433856 7.691338 5.975690 29 C 6.581835 7.153515 8.352504 6.618122 5.506266 30 C 7.542863 8.031857 9.450967 7.694371 6.305616 31 C 8.917055 9.357701 10.751799 8.998585 7.715765 32 H 1.094321 2.811971 2.633638 2.149498 2.107312 33 H 2.798744 1.093059 3.463494 4.149828 2.579704 34 H 2.762813 1.089936 2.829964 4.230648 3.125217 35 H 2.165410 4.185664 3.537692 1.091011 2.744046 36 H 2.170610 4.234877 2.691657 1.092990 3.440963 37 H 2.162935 4.699306 4.007893 1.093018 2.718742 38 H 3.220217 2.409984 2.726342 3.782043 3.746510 39 H 3.762554 3.869149 2.130441 3.646833 4.943969 40 H 5.144883 5.085026 3.426315 5.606232 6.464813 41 H 5.629393 5.707529 3.426370 5.391336 7.027201 42 H 5.086802 2.870160 3.920729 6.387749 5.616145 43 H 4.944714 5.449726 7.188867 5.797060 3.496109 44 H 6.481044 4.458090 5.010340 7.275418 6.979496 45 H 6.357008 6.814072 8.578854 6.947496 4.859420 46 H 4.566207 5.333846 6.255808 4.557056 3.714106 47 H 8.300460 8.698519 10.408871 8.676978 6.872150 48 H 7.044805 7.615473 8.615217 6.931532 6.137113 16 17 18 19 20 16 C 0.000000 17 C 2.371217 0.000000 18 C 6.640600 6.814743 0.000000 19 C 1.384616 2.782730 7.999135 0.000000 20 C 2.758262 1.391186 8.149496 2.424722 0.000000 21 C 3.746698 4.286940 6.827388 4.503352 4.968702 22 C 6.654555 7.289198 1.372968 8.007698 8.555976 23 C 2.367536 2.385211 8.645421 1.386525 1.385655 24 C 7.918111 7.798156 1.469661 9.267902 9.165976 25 C 4.877813 4.314187 7.253912 5.543029 5.039932 26 C 9.116271 9.142857 2.509666 10.482815 10.509687 27 C 8.137568 7.599270 2.481248 9.434245 8.965981 28 C 10.316233 10.141359 3.778431 11.674320 11.520194 29 C 9.458732 8.768299 3.760679 10.738500 10.124645 30 C 10.475222 9.978796 4.270789 11.795915 11.350812 31 C 11.822092 11.198083 5.699047 13.128083 12.560016 32 H 2.736628 3.856786 4.305460 3.967718 4.823582 33 H 4.135710 4.487352 3.630246 5.466197 5.742799 34 H 2.891612 4.123614 4.788792 4.167548 5.117297 35 H 4.547339 3.839513 4.089905 5.565432 4.988295 36 H 3.345684 3.002924 5.342308 4.127256 3.842589 37 H 4.526304 4.630900 4.294316 5.487947 5.574207 38 H 4.014848 2.892552 4.930256 5.068330 4.212195 39 H 3.352001 1.084162 6.606796 3.866832 2.148050 40 H 2.152406 3.866120 8.650958 1.083445 3.410920 41 H 3.842303 2.165454 8.917958 3.400510 1.084126 42 H 3.678957 4.782934 7.100381 4.364176 5.344612 43 H 7.573197 8.328640 2.219814 8.915638 9.582138 44 H 5.763420 4.861665 7.958368 6.323581 5.492131 45 H 9.226258 9.522662 2.744101 10.597843 10.865877 46 H 7.390547 6.656640 2.669098 8.639228 8.007860 47 H 11.239057 11.163493 4.653823 12.607178 12.542239 48 H 9.809777 8.863421 4.628252 11.033091 10.184208 21 22 23 24 25 21 C 0.000000 22 C 6.865618 0.000000 23 C 5.040818 8.845143 0.000000 24 C 7.831696 2.536947 9.801511 0.000000 25 C 2.089371 7.654363 5.589712 7.960093 0.000000 26 C 8.827874 3.022773 11.092635 1.402970 9.026336 27 C 8.058884 3.775733 9.775374 1.402388 7.842693 28 C 9.880948 4.406202 12.200023 2.424425 9.867462 29 C 9.197645 4.956940 11.010284 2.425331 8.792588 30 C 10.053481 5.215012 12.167891 2.801320 9.764957 31 C 11.286440 6.619621 13.439528 4.229596 10.849912 32 H 4.931959 4.210081 4.841569 5.685558 6.023599 33 H 3.200580 3.814132 6.125365 4.665551 3.870708 34 H 2.644037 4.596974 5.107329 6.059473 4.134349 35 H 6.396003 4.867046 5.722672 4.890439 6.516459 36 H 6.130638 5.780683 4.311419 6.390371 6.560934 37 H 6.992558 4.638836 5.928750 5.348790 7.579900 38 H 3.676376 5.656939 5.114849 5.629776 3.138733 39 H 4.674185 7.272033 3.372150 7.421080 4.258040 40 H 5.015015 8.509188 2.162183 9.983322 6.292250 41 H 5.753510 9.428433 2.144686 9.837896 5.504709 42 H 1.081205 6.932687 5.139767 8.219179 3.149163 43 H 7.602440 1.080616 9.816600 2.946939 8.461076 44 H 3.135159 8.473681 6.175929 8.524462 1.081474 45 H 8.932313 2.724494 11.327181 2.165077 9.355598 46 H 7.502150 4.042023 8.881601 2.146513 7.187926 47 H 10.704902 5.065079 13.183992 3.407469 10.749227 48 H 9.563635 5.899410 11.172576 3.408671 8.941968 26 27 28 29 30 26 C 0.000000 27 C 2.413985 0.000000 28 C 1.384364 2.787967 0.000000 29 C 2.789197 1.385292 2.426874 0.000000 30 C 2.411078 2.410194 1.402424 1.401203 0.000000 31 C 3.716387 3.716491 2.451641 2.451437 1.428277 32 H 6.807025 6.137135 8.074279 7.516146 8.389121 33 H 5.699080 5.036172 6.815697 6.270017 7.067148 34 H 7.051230 6.563686 8.282124 7.870027 8.649357 35 H 6.247566 4.650910 7.182981 5.840588 7.013073 36 H 7.701656 6.335311 8.756415 7.576772 8.706297 37 H 6.541161 5.496914 7.628839 6.750858 7.724450 38 H 6.921184 5.337083 7.786904 6.413018 7.569374 39 H 8.795080 7.044202 9.685802 8.120899 9.390092 40 H 11.139995 10.256853 12.380155 11.588541 12.590822 41 H 11.208010 9.506030 12.145303 10.586964 11.867142 42 H 9.148947 8.602403 10.281605 9.796828 10.581884 43 H 2.913796 4.322648 4.250219 5.322003 5.296053 44 H 9.588153 8.260715 10.317981 9.091570 10.093471 45 H 1.084886 3.404128 2.129668 3.873999 3.387430 46 H 3.392631 1.084056 3.871951 2.146577 3.396416 47 H 2.146170 3.872661 1.084701 3.409497 2.159160 48 H 3.874030 2.147853 3.409701 1.084841 2.157984 31 32 33 34 35 31 C 0.000000 32 H 9.788975 0.000000 33 H 8.387934 3.255280 0.000000 34 H 10.013997 2.600216 1.779305 0.000000 35 H 8.253214 3.058790 4.263367 4.742454 0.000000 36 H 9.983808 2.497128 4.715286 4.521927 1.776176 37 H 9.030430 2.473875 4.856416 4.871043 1.774221 38 H 8.740790 4.031656 2.596472 3.461125 3.486563 39 H 10.540772 4.317121 4.524907 4.583116 3.537729 40 H 13.949631 4.492443 6.144237 4.647991 6.435487 41 H 13.013332 5.803634 6.595857 6.117457 5.550406 42 H 11.860608 4.892911 3.583372 2.543065 6.829115 43 H 6.629963 5.142207 4.654035 5.377918 5.923369 44 H 11.082850 6.955031 4.765218 5.186576 7.111493 45 H 4.579354 6.841333 5.847221 7.027343 6.732622 46 H 4.595072 5.568828 4.609555 6.099341 3.757420 47 H 2.674767 8.952603 7.674150 9.097597 8.214141 48 H 2.674680 8.044350 6.798706 8.423486 6.038007 36 37 38 39 40 36 H 0.000000 37 H 1.772469 0.000000 38 H 3.983242 4.817314 0.000000 39 H 3.163568 4.704731 2.406282 0.000000 40 H 4.929741 6.131959 6.047052 4.950187 0.000000 41 H 4.514916 6.282468 4.761144 2.498855 4.299272 42 H 6.394787 7.166224 4.506975 5.345344 4.655751 43 H 6.815805 5.598863 6.651743 8.332746 9.349125 44 H 7.244318 8.326046 3.662172 4.639372 7.107698 45 H 8.030801 6.789471 7.411721 9.286938 11.166503 46 H 5.479868 4.840973 4.485335 6.046955 9.513121 47 H 9.753003 8.562545 8.795648 10.734523 13.275257 48 H 7.806426 7.135887 6.538446 8.111300 11.940238 41 42 43 44 45 41 H 0.000000 42 H 6.219146 0.000000 43 H 10.473719 7.596770 0.000000 44 H 5.766076 4.166477 9.282731 0.000000 45 H 11.637040 9.131744 2.245311 9.998606 0.000000 46 H 8.499861 8.104755 4.796365 7.583006 4.297097 47 H 13.189767 11.059031 4.696691 11.204997 2.451703 48 H 10.541493 10.248402 6.345031 9.127833 4.958808 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479264 4.305388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760744 0.0622886 0.0596266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2270581091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000007 -0.000279 0.000032 Rot= 1.000000 -0.000092 -0.000018 0.000039 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3550. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3431 3137. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3550. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1627 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127146 A.U. after 7 cycles NFock= 7 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 0.000005791 -0.000000087 0.000002388 2 9 0.000001259 -0.000001357 -0.000005763 3 9 -0.000009530 -0.000000433 -0.000003689 4 8 -0.000001439 -0.000003398 -0.000002395 5 7 -0.000006602 0.000003532 0.000007246 6 7 -0.000002988 -0.000004925 -0.000007424 7 7 0.000001697 0.000003458 0.000006983 8 7 -0.000007428 0.000008134 0.000003338 9 7 0.000004859 0.000003668 -0.000001009 10 6 -0.000004812 -0.000000447 0.000006802 11 6 0.000004426 -0.000002370 -0.000005750 12 6 -0.000001478 -0.000007052 -0.000006655 13 6 -0.000001382 -0.000001764 0.000005499 14 6 -0.000001914 0.000008500 0.000000213 15 6 -0.000003728 -0.000000968 -0.000002643 16 6 0.000010634 0.000000483 0.000002110 17 6 -0.000000229 0.000002910 -0.000000313 18 6 0.000008346 -0.000002141 0.000001187 19 6 -0.000011732 -0.000001090 -0.000008578 20 6 -0.000001267 0.000003257 -0.000003431 21 6 0.000008629 -0.000010554 0.000000816 22 6 -0.000000314 0.000001479 -0.000005617 23 6 0.000013851 0.000001961 0.000010840 24 6 -0.000005140 -0.000000476 -0.000003088 25 6 0.000002311 -0.000002598 0.000001362 26 6 -0.000007839 -0.000005083 -0.000000043 27 6 -0.000002253 0.000000735 0.000010584 28 6 0.000005308 0.000002807 -0.000006465 29 6 0.000006119 0.000003471 -0.000006133 30 6 0.000001274 0.000000275 0.000004443 31 6 -0.000006633 0.000000313 -0.000001039 32 1 0.000000310 -0.000004708 -0.000004038 33 1 -0.000001446 0.000001189 0.000002694 34 1 0.000001654 -0.000003240 0.000003481 35 1 -0.000000500 -0.000000049 -0.000003051 36 1 -0.000000467 0.000001348 -0.000001941 37 1 0.000001224 0.000000145 -0.000003964 38 1 0.000004162 0.000002647 0.000004159 39 1 -0.000002166 0.000001957 -0.000000099 40 1 0.000002715 -0.000001209 0.000000465 41 1 0.000000647 0.000003254 0.000001010 42 1 0.000000544 -0.000001847 0.000002746 43 1 -0.000000508 -0.000003781 0.000001963 44 1 -0.000000995 0.000001440 0.000006057 45 1 -0.000000741 -0.000002458 -0.000002546 46 1 0.000000638 0.000003663 -0.000001992 47 1 -0.000001120 -0.000001661 -0.000000583 48 1 -0.000001749 0.000003071 0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013851 RMS 0.000004367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010085 RMS 0.000002406 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 DE= -4.77D-10 DEPred=-1.85D-09 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.79D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00195 0.00317 0.00355 0.00531 Eigenvalues --- 0.00627 0.00991 0.01208 0.01284 0.01491 Eigenvalues --- 0.01689 0.01806 0.01882 0.01988 0.02041 Eigenvalues --- 0.02072 0.02114 0.02137 0.02158 0.02171 Eigenvalues --- 0.02182 0.02194 0.02206 0.02210 0.02215 Eigenvalues --- 0.02238 0.02251 0.02269 0.02277 0.02291 Eigenvalues --- 0.02470 0.02517 0.02868 0.02968 0.03825 Eigenvalues --- 0.04831 0.04919 0.05348 0.05576 0.05623 Eigenvalues --- 0.05696 0.05754 0.05845 0.06222 0.06946 Eigenvalues --- 0.07113 0.08218 0.08918 0.09370 0.12334 Eigenvalues --- 0.14111 0.14702 0.15410 0.15733 0.15918 Eigenvalues --- 0.15953 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16030 0.16059 0.16087 0.16485 0.17079 Eigenvalues --- 0.17820 0.19141 0.19512 0.21344 0.21916 Eigenvalues --- 0.22504 0.22682 0.23123 0.23471 0.23846 Eigenvalues --- 0.24031 0.24166 0.24856 0.24892 0.24988 Eigenvalues --- 0.25001 0.25263 0.25850 0.26228 0.26674 Eigenvalues --- 0.27773 0.28558 0.29045 0.29829 0.31190 Eigenvalues --- 0.32226 0.33190 0.33690 0.34423 0.34457 Eigenvalues --- 0.34523 0.34565 0.34768 0.35031 0.35245 Eigenvalues --- 0.35312 0.35402 0.35451 0.35479 0.35524 Eigenvalues --- 0.35537 0.35624 0.35878 0.36136 0.36335 Eigenvalues --- 0.37105 0.41221 0.41716 0.42652 0.42811 Eigenvalues --- 0.43174 0.43491 0.44872 0.45666 0.46215 Eigenvalues --- 0.46631 0.46871 0.47492 0.47651 0.48017 Eigenvalues --- 0.48195 0.48836 0.49396 0.50642 0.52379 Eigenvalues --- 0.53789 0.54328 0.56326 0.56884 0.61482 Eigenvalues --- 0.63562 0.65339 1.27244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 RFO step: Lambda=-8.67858050D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.79092 0.52692 -0.21878 -0.05420 -0.05197 RFO-DIIS coefs: 0.00711 0.00000 Iteration 1 RMS(Cart)= 0.00282640 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30120 0.00000 0.00003 -0.00001 0.00002 3.30122 R2 3.23224 -0.00000 0.00007 -0.00006 0.00000 3.23225 R3 2.55165 -0.00000 0.00003 -0.00003 -0.00000 2.55165 R4 2.53097 0.00001 -0.00002 0.00003 0.00001 2.53098 R5 2.65412 0.00000 -0.00001 0.00001 -0.00000 2.65411 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55032 0.00000 0.00001 -0.00000 -0.00000 2.55032 R8 2.73664 0.00001 -0.00003 0.00004 0.00001 2.73664 R9 2.53372 -0.00001 0.00002 -0.00003 -0.00000 2.53371 R10 2.45377 0.00000 -0.00002 0.00001 -0.00000 2.45377 R11 2.60134 0.00001 -0.00002 0.00002 -0.00000 2.60133 R12 2.49965 -0.00000 0.00000 -0.00001 -0.00000 2.49964 R13 2.50133 0.00001 -0.00004 0.00005 0.00001 2.50134 R14 2.55601 0.00000 -0.00001 0.00002 0.00001 2.55602 R15 2.19715 0.00001 -0.00001 0.00001 0.00000 2.19715 R16 2.94785 -0.00000 0.00004 -0.00004 0.00000 2.94785 R17 2.92115 -0.00000 0.00002 -0.00002 0.00000 2.92115 R18 2.89773 -0.00000 0.00008 -0.00009 -0.00000 2.89772 R19 2.89047 -0.00001 0.00004 -0.00005 -0.00001 2.89046 R20 2.84348 -0.00000 -0.00000 -0.00001 -0.00001 2.84347 R21 2.06797 -0.00000 -0.00001 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05968 0.00000 -0.00001 0.00001 0.00000 2.05968 R24 2.63656 -0.00001 0.00002 -0.00004 -0.00001 2.63655 R25 2.63855 0.00000 0.00001 0.00000 0.00001 2.63856 R26 2.06171 -0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00001 0.00001 0.00000 2.06545 R28 2.06550 0.00000 -0.00001 0.00001 0.00000 2.06551 R29 2.61654 0.00001 -0.00001 0.00002 0.00001 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00001 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00002 0.00002 -0.00000 2.59453 R33 2.77726 -0.00001 -0.00002 0.00000 -0.00002 2.77724 R34 2.62015 -0.00001 0.00001 -0.00003 -0.00001 2.62014 R35 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61851 0.00000 -0.00000 0.00001 0.00001 2.61852 R37 2.04870 -0.00000 0.00001 -0.00001 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04207 0.00000 0.00003 -0.00002 0.00001 2.04208 R40 2.65123 -0.00000 -0.00004 0.00003 -0.00000 2.65122 R41 2.65013 -0.00001 0.00003 -0.00004 -0.00001 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61607 0.00001 -0.00002 0.00002 0.00001 2.61608 R44 2.05014 -0.00000 0.00001 -0.00002 -0.00000 2.05013 R45 2.61782 0.00001 -0.00002 0.00003 0.00000 2.61783 R46 2.04857 0.00000 -0.00000 0.00001 0.00001 2.04858 R47 2.65020 -0.00000 0.00002 -0.00003 -0.00000 2.65019 R48 2.04979 -0.00000 0.00001 -0.00002 -0.00000 2.04979 R49 2.64789 -0.00000 0.00002 -0.00001 0.00001 2.64790 R50 2.05005 -0.00000 0.00002 -0.00002 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86910 0.00000 0.00000 0.00001 0.00002 1.86911 A3 2.09785 -0.00000 -0.00006 0.00003 -0.00003 2.09782 A4 1.91101 -0.00000 0.00002 -0.00002 -0.00000 1.91100 A5 2.27364 0.00000 0.00003 -0.00001 0.00003 2.27367 A6 1.95553 -0.00000 -0.00002 0.00002 0.00000 1.95553 A7 1.79356 0.00000 -0.00004 0.00004 0.00000 1.79357 A8 1.79152 -0.00000 0.00001 -0.00002 -0.00001 1.79152 A9 1.87368 -0.00001 0.00002 -0.00004 -0.00002 1.87366 A10 1.90483 0.00000 -0.00000 0.00001 0.00000 1.90484 A11 1.93170 0.00000 -0.00002 0.00003 0.00001 1.93170 A12 1.91962 0.00000 -0.00004 0.00005 0.00001 1.91963 A13 1.90870 0.00000 -0.00000 0.00001 0.00000 1.90871 A14 1.92467 -0.00000 0.00005 -0.00005 -0.00001 1.92467 A15 1.94186 -0.00000 -0.00001 -0.00000 -0.00002 1.94184 A16 1.96982 -0.00000 -0.00003 -0.00000 -0.00003 1.96978 A17 1.85521 0.00000 -0.00001 0.00003 0.00002 1.85522 A18 1.92043 0.00000 -0.00000 0.00001 0.00001 1.92043 A19 1.90030 -0.00000 0.00005 -0.00006 -0.00001 1.90029 A20 1.87266 0.00000 0.00001 0.00002 0.00003 1.87269 A21 1.94431 0.00000 0.00003 -0.00004 -0.00001 1.94430 A22 1.89319 -0.00000 -0.00002 -0.00001 -0.00003 1.89316 A23 1.87746 0.00000 0.00001 0.00002 0.00002 1.87749 A24 1.89633 0.00000 -0.00000 0.00002 0.00002 1.89635 A25 1.94588 -0.00000 -0.00002 0.00002 0.00001 1.94589 A26 1.90572 -0.00000 0.00001 -0.00002 -0.00001 1.90570 A27 2.14674 -0.00001 0.00005 -0.00005 0.00000 2.14674 A28 2.10655 0.00001 -0.00004 0.00005 0.00000 2.10655 A29 2.02989 0.00000 -0.00001 0.00001 -0.00000 2.02989 A30 1.92548 0.00000 -0.00005 0.00006 0.00001 1.92549 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.91999 -0.00000 0.00002 -0.00002 -0.00000 1.91999 A33 1.89949 -0.00000 0.00002 -0.00001 0.00000 1.89949 A34 1.89638 -0.00000 0.00001 -0.00002 -0.00001 1.89637 A35 1.89112 0.00000 0.00001 -0.00001 -0.00000 1.89112 A36 1.98261 -0.00000 0.00001 -0.00001 -0.00001 1.98261 A37 2.10876 0.00000 0.00003 0.00000 0.00003 2.10880 A38 2.19152 -0.00000 -0.00004 0.00001 -0.00003 2.19149 A39 2.08244 -0.00000 0.00004 -0.00004 -0.00001 2.08244 A40 2.04283 0.00000 -0.00004 0.00003 -0.00000 2.04283 A41 2.15791 0.00000 -0.00000 0.00001 0.00001 2.15792 A42 2.13398 -0.00000 0.00001 -0.00001 -0.00000 2.13398 A43 2.05668 0.00000 -0.00006 0.00007 0.00001 2.05668 A44 2.09250 -0.00000 0.00006 -0.00006 -0.00000 2.09249 A45 2.00049 0.00000 0.00006 -0.00005 0.00001 2.00050 A46 2.07772 0.00000 0.00008 -0.00011 -0.00004 2.07768 A47 2.20498 -0.00000 -0.00013 0.00016 0.00003 2.20500 A48 2.04861 -0.00000 0.00001 -0.00001 -0.00001 2.04861 A49 2.11051 -0.00000 -0.00001 -0.00001 -0.00001 2.11050 A50 2.12406 0.00000 -0.00000 0.00002 0.00002 2.12408 A51 2.06649 -0.00000 0.00000 -0.00000 0.00000 2.06649 A52 2.12150 -0.00000 0.00002 -0.00002 -0.00000 2.12150 A53 2.09520 0.00000 -0.00002 0.00002 0.00000 2.09520 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1.02257 D60 -3.11706 -0.00000 -0.00004 -0.00008 -0.00013 -3.11718 D61 1.06350 -0.00000 -0.00003 -0.00011 -0.00014 1.06336 D62 -1.02514 -0.00000 -0.00005 -0.00009 -0.00014 -1.02528 D63 1.91682 -0.00000 0.00009 -0.00005 0.00004 1.91687 D64 -1.25215 -0.00000 0.00006 0.00001 0.00008 -1.25208 D65 -2.18590 -0.00000 0.00005 -0.00005 0.00000 -2.18590 D66 0.92831 -0.00000 0.00002 0.00001 0.00004 0.92834 D67 -0.12099 -0.00000 0.00011 -0.00010 0.00002 -0.12097 D68 2.99322 -0.00000 0.00009 -0.00003 0.00005 2.99327 D69 -0.00189 -0.00000 0.00004 -0.00002 0.00001 -0.00188 D70 3.14066 -0.00000 0.00003 -0.00002 0.00001 3.14067 D71 3.13593 -0.00000 0.00001 0.00001 0.00002 3.13594 D72 -0.00470 -0.00000 0.00000 0.00001 0.00001 -0.00469 D73 -3.14140 0.00000 -0.00003 0.00003 -0.00000 -3.14141 D74 0.00848 0.00000 -0.00005 0.00005 -0.00000 0.00848 D75 0.00387 0.00000 -0.00000 -0.00000 -0.00001 0.00386 D76 -3.12943 0.00000 -0.00002 0.00002 -0.00000 -3.12943 D77 -3.13855 0.00000 -0.00001 -0.00001 -0.00001 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D96 -3.14004 0.00000 0.00000 -0.00001 -0.00001 -3.14005 D97 3.14074 0.00000 0.00001 0.00000 0.00001 3.14075 D98 -0.00229 -0.00000 0.00000 0.00001 0.00001 -0.00228 D99 -0.00214 0.00000 0.00002 -0.00001 0.00000 -0.00213 D100 3.13803 -0.00000 0.00001 -0.00001 -0.00000 3.13803 D101 3.14143 -0.00000 0.00025 0.00002 0.00028 -3.14148 D102 0.00059 0.00000 0.00060 0.00004 0.00064 0.00123 D103 -0.00031 -0.00000 0.00028 -0.00003 0.00025 -0.00006 D104 -3.14114 -0.00000 0.00063 -0.00002 0.00061 -3.14053 D105 -3.14124 0.00000 -0.00018 -0.00006 -0.00023 -3.14147 D106 0.00118 0.00000 -0.00014 -0.00003 -0.00016 0.00102 D107 0.00050 0.00000 -0.00021 0.00000 -0.00021 0.00029 D108 -3.14027 0.00000 -0.00017 0.00003 -0.00014 -3.14041 D109 -0.00011 0.00000 -0.00017 0.00005 -0.00012 -0.00023 D110 -3.14127 0.00000 0.00003 0.00002 0.00005 -3.14122 D111 3.14074 -0.00000 -0.00051 0.00003 -0.00048 3.14026 D112 -0.00043 0.00000 -0.00031 0.00001 -0.00030 -0.00073 D113 -0.00026 -0.00000 0.00002 0.00002 0.00004 -0.00023 D114 3.14151 0.00000 0.00007 0.00004 0.00011 -3.14157 D115 3.14050 -0.00000 -0.00002 -0.00001 -0.00003 3.14046 D116 -0.00092 -0.00000 0.00003 0.00001 0.00004 -0.00088 D117 0.00035 0.00000 -0.00003 -0.00002 -0.00005 0.00030 D118 -3.14129 0.00000 0.00006 -0.00003 0.00003 -3.14126 D119 3.14151 0.00000 -0.00022 -0.00000 -0.00023 3.14129 D120 -0.00013 -0.00000 -0.00014 -0.00001 -0.00014 -0.00027 D121 -0.00016 -0.00000 0.00010 -0.00001 0.00009 -0.00007 D122 3.14148 -0.00000 0.00002 -0.00000 0.00001 3.14149 D123 3.14125 -0.00000 0.00005 -0.00002 0.00002 3.14127 D124 -0.00030 -0.00000 -0.00004 -0.00002 -0.00006 -0.00035 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.018656 0.000006 NO RMS Displacement 0.002826 0.000004 NO Predicted change in Energy=-4.326050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751204 -1.699948 2.560279 2 9 0 -3.564187 -1.140578 1.726274 3 9 0 -6.997910 -1.095845 -1.446563 4 8 0 -0.865166 0.298991 -1.248860 5 7 0 -2.138451 2.031055 0.744739 6 7 0 1.551754 -1.018602 0.226054 7 7 0 -1.837081 2.740238 -0.363224 8 7 0 -3.518936 3.728305 0.763486 9 7 0 8.661907 0.909393 -1.677286 10 6 0 -1.555318 -0.206460 -0.134939 11 6 0 -0.883324 -1.559402 0.254124 12 6 0 -1.435969 0.798122 1.033859 13 6 0 -3.029965 -0.451105 -0.476862 14 6 0 -0.800387 -2.503016 -0.946828 15 6 0 0.480443 -1.380562 0.864271 16 6 0 -3.962151 -0.901858 0.458252 17 6 0 -3.507732 -0.231178 -1.770278 18 6 0 2.651557 -0.963833 1.052110 19 6 0 -5.296518 -1.126107 0.164393 20 6 0 -4.838546 -0.442240 -2.116368 21 6 0 -3.142669 2.630614 1.400312 22 6 0 2.402618 -1.302504 2.359157 23 6 0 -5.711822 -0.886696 -1.136623 24 6 0 3.948632 -0.565198 0.487693 25 6 0 -2.694810 3.745737 -0.308898 26 6 0 5.109903 -0.509786 1.272994 27 6 0 4.036680 -0.229469 -0.871062 28 6 0 6.322404 -0.131609 0.722269 29 6 0 5.244309 0.150196 -1.433670 30 6 0 6.396597 0.201264 -0.638055 31 6 0 7.645356 0.591646 -1.210925 32 1 0 -1.524136 -2.012425 1.016794 33 1 0 -0.379109 1.029931 1.189064 34 1 0 -1.852314 0.390386 1.954930 35 1 0 -0.145903 -2.084652 -1.712939 36 1 0 -1.791351 -2.664067 -1.378893 37 1 0 -0.399468 -3.470852 -0.634982 38 1 0 -1.068625 1.252542 -1.304138 39 1 0 -2.801852 0.108376 -2.519839 40 1 0 -5.983395 -1.474950 0.926206 41 1 0 -5.196948 -0.268370 -3.124656 42 1 0 -3.554789 2.243606 2.321933 43 1 0 3.085170 -1.342486 3.195976 44 1 0 -2.716812 4.514335 -1.069396 45 1 0 5.073392 -0.764685 2.326875 46 1 0 3.139891 -0.270803 -1.478722 47 1 0 7.214105 -0.092551 1.338643 48 1 0 5.301320 0.407916 -2.485909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430696 0.000000 3 F 8.744626 4.675398 0.000000 4 O 4.595427 4.267141 6.292471 0.000000 5 N 5.056350 3.613224 6.180101 2.931849 0.000000 6 N 2.560023 5.332766 8.712082 3.122968 4.815294 7 N 5.912812 4.733881 6.520990 2.772843 1.349573 8 N 7.136420 4.963369 6.345077 4.780401 2.187864 9 N 9.345845 12.855504 15.789365 9.556215 11.125289 10 C 3.848994 2.893483 5.668612 1.404496 2.473934 11 C 2.830157 3.087016 6.363598 2.390170 3.835027 12 C 3.654318 2.960964 6.377679 2.405359 1.448170 13 C 5.008101 2.369510 4.135287 2.417638 2.906583 14 C 3.918183 4.079253 6.374885 2.818983 5.020918 15 C 1.746930 4.142424 7.832418 3.016104 4.302560 16 C 5.222182 1.350274 3.589120 3.734646 3.465535 17 C 6.248964 3.613319 3.610233 2.745198 3.649375 18 C 2.535307 6.254696 9.968601 4.388226 5.657562 19 C 6.530277 2.332521 2.343251 4.864675 4.503094 20 C 7.395821 4.108231 2.353442 4.133974 4.646895 21 C 5.938143 3.808650 6.070756 4.200190 1.340783 22 C 1.710432 6.002460 10.143773 5.124547 5.860057 23 C 7.489938 3.587892 1.339339 4.990844 4.982145 24 C 3.975778 7.635941 11.128778 5.189903 6.622627 25 C 7.054266 5.364123 6.576615 4.013874 2.088018 26 C 4.698068 8.708800 12.423308 6.535695 7.698933 27 C 4.973003 8.083901 11.083500 4.944704 6.771486 28 C 6.072581 9.988530 13.530127 7.465382 8.732909 29 C 6.289885 9.446743 12.305475 6.114081 7.923904 30 C 6.761243 10.325106 13.481431 7.288061 8.837833 31 C 8.185518 11.716723 14.742062 8.515637 10.080645 32 H 2.767158 2.329225 6.072104 3.303039 4.098918 33 H 3.257311 3.891584 7.434647 2.591138 2.072429 34 H 3.393266 2.307952 6.344776 3.353667 2.058696 35 H 4.383286 4.940054 6.928109 2.532679 5.191289 36 H 4.786564 3.886648 5.438028 3.107159 5.164733 37 H 3.830123 4.584883 7.059656 3.847783 5.932847 38 H 5.192561 4.597635 6.378999 0.976581 2.438956 39 H 6.457697 4.491160 4.495439 2.324322 3.846331 40 H 6.933660 2.569918 2.608255 5.837298 5.206591 41 H 8.351552 5.192126 2.596955 4.754455 5.441872 42 H 5.843801 3.436218 6.099883 4.875055 2.130430 43 H 2.445257 6.812836 11.103265 6.168968 6.683978 44 H 7.988679 6.364892 7.067119 4.607595 3.129260 45 H 4.428374 8.666590 12.651672 7.013113 7.894935 46 H 4.905284 7.481522 10.171368 4.051911 6.172781 47 H 6.770909 10.836061 14.517071 8.492532 9.608993 48 H 7.114117 9.936676 12.434331 6.290286 8.271751 6 7 8 9 10 6 N 0.000000 7 N 5.095128 0.000000 8 N 6.966625 2.252641 0.000000 9 N 7.608819 10.738133 12.738782 0.000000 10 C 3.231685 2.968928 4.488356 10.393057 0.000000 11 C 2.494566 4.447210 5.930072 10.046727 1.559935 12 C 3.588805 2.425809 3.605250 10.456088 1.545807 13 C 4.669935 3.408893 4.386915 11.831814 1.533410 14 C 3.018561 5.376527 7.010353 10.085292 2.550148 15 C 1.298477 4.884532 6.488891 8.867906 2.553675 16 C 5.520027 4.295999 4.661333 12.930892 2.574548 17 C 5.495797 3.687843 4.700808 12.223324 2.546933 18 C 1.376566 5.989256 7.757219 6.861696 4.436271 19 C 6.849394 5.214854 5.204232 14.225774 3.864185 20 C 6.830452 4.712799 5.237211 13.575048 3.842036 21 C 6.060798 2.196961 1.323650 12.319993 3.595228 22 C 2.314021 6.459889 7.932213 7.769431 4.804902 23 C 7.391470 5.363433 5.451367 14.495597 4.329274 24 C 2.453376 6.717473 8.618283 5.392264 5.550660 25 C 6.404561 1.322754 1.352588 11.785260 4.116863 26 C 3.743714 7.842222 9.626935 4.830626 6.819051 27 C 2.828648 6.601373 8.684645 4.831121 5.640288 28 C 4.877713 8.717970 10.571311 3.509248 7.924577 29 C 4.213755 7.615790 9.717244 3.509373 6.931727 30 C 5.070232 8.620636 10.617068 2.590961 7.978240 31 C 6.464502 9.759696 11.763432 1.162683 9.297694 32 H 3.327770 4.958849 6.082711 10.933917 2.142188 33 H 2.975249 2.731380 4.161834 9.485275 2.159888 34 H 4.069637 3.300890 3.916487 11.136032 2.193623 35 H 2.788943 5.287852 7.162438 9.302854 2.829160 36 H 4.057064 5.499108 6.959653 11.051211 2.764592 37 H 3.249952 6.381083 7.969609 10.118373 3.498898 38 H 3.790247 1.920698 4.050740 9.743728 1.931989 39 H 5.269146 3.536731 4.939466 11.522555 2.709376 40 H 7.581355 6.051641 5.759679 15.064797 4.726834 41 H 7.571994 5.288282 5.822953 13.983914 4.712081 42 H 6.411825 3.226025 2.152760 12.923681 4.004613 43 H 3.358079 7.318818 8.674338 7.740778 5.824060 44 H 7.107197 2.102386 2.149582 11.951585 4.950574 45 H 4.108509 8.202180 9.821366 5.631455 7.093091 46 H 2.446966 5.922918 8.084574 5.650217 4.884146 47 H 5.844454 9.635612 11.407362 3.492256 8.893099 48 H 4.842410 7.803991 9.968975 3.492691 7.274476 11 12 13 14 15 11 C 0.000000 12 C 2.543879 0.000000 13 C 2.524030 2.526592 0.000000 14 C 1.529566 3.901871 3.066305 0.000000 15 C 1.504701 2.906554 3.871110 2.486063 0.000000 16 C 3.154870 3.098847 1.395202 3.812441 4.486719 17 C 3.570700 3.635223 1.396265 3.628917 4.916042 18 C 3.672448 4.451144 5.905958 4.275600 2.218712 19 C 4.435322 4.400281 2.450327 4.831758 5.824762 20 C 4.744582 4.799996 2.441111 4.682024 6.168979 21 C 4.896389 2.530838 3.610191 6.111425 5.431741 22 C 3.910828 4.572066 6.187151 4.757100 2.436295 23 C 5.069625 5.082570 2.795958 5.174042 6.526226 24 C 4.938704 5.581296 7.045864 5.325990 3.582592 25 C 5.634090 3.475070 4.213552 6.560694 6.143085 26 C 6.169162 6.679539 8.326036 6.620582 4.728341 27 C 5.219311 5.885113 7.081100 5.345276 4.121070 28 C 7.360725 7.820092 9.434341 7.690488 5.975664 29 C 6.581737 7.150847 8.351087 6.619282 5.506194 30 C 7.542757 8.031228 9.450483 7.694482 6.305556 31 C 8.916937 9.356930 10.751216 8.998736 7.715700 32 H 1.094319 2.811981 2.633676 2.149489 2.107332 33 H 2.798748 1.093059 3.463497 4.149846 2.579688 34 H 2.762853 1.089937 2.829944 4.230665 3.125308 35 H 2.165414 4.185637 3.537538 1.091011 2.744097 36 H 2.170609 4.234905 2.691658 1.092990 3.440962 37 H 2.162930 4.699309 4.007916 1.093019 2.718698 38 H 3.220178 2.409910 2.726472 3.782042 3.746311 39 H 3.762593 3.869129 2.130448 3.646861 4.943945 40 H 5.144856 5.085030 3.426311 5.606135 6.464824 41 H 5.629411 5.707505 3.426371 5.391320 7.027181 42 H 5.086790 2.870184 3.920480 6.387641 5.616268 43 H 4.944744 5.449554 7.188822 5.797172 3.496126 44 H 6.481024 4.458081 5.010464 7.275365 6.979349 45 H 6.356912 6.818066 8.580423 6.945517 4.859392 46 H 4.566126 5.328617 6.253267 4.559767 3.714007 47 H 8.300374 8.701148 10.409879 8.675587 6.872133 48 H 7.044710 7.611313 8.613042 6.933479 6.137036 16 17 18 19 20 16 C 0.000000 17 C 2.371214 0.000000 18 C 6.640605 6.814654 0.000000 19 C 1.384622 2.782733 7.999142 0.000000 20 C 2.758258 1.391183 8.149415 2.424722 0.000000 21 C 3.746650 4.286697 6.827470 4.503278 4.968447 22 C 6.654640 7.289184 1.372967 8.007796 8.555982 23 C 2.367531 2.385212 8.645381 1.386519 1.385659 24 C 7.917998 7.797908 1.469653 9.267791 9.165738 25 C 4.877993 4.314201 7.253691 5.543262 5.040011 26 C 9.117000 9.143454 2.509664 10.483437 10.510184 27 C 8.136367 7.597812 2.481219 9.433171 8.964692 28 C 10.316737 10.141710 3.778427 11.674742 11.520467 29 C 9.457541 8.766811 3.760655 10.737402 10.123291 30 C 10.474847 9.978209 4.270764 11.795540 11.350240 31 C 11.821629 11.197378 5.699023 13.127615 12.559322 32 H 2.736648 3.856846 4.305486 3.967747 4.823639 33 H 4.135709 4.487359 3.630259 5.466202 5.742800 34 H 2.891600 4.123582 4.788930 4.167531 5.117256 35 H 4.547177 3.839342 4.089929 5.565251 4.988103 36 H 3.345572 3.003015 5.342285 4.127136 3.842627 37 H 4.526322 4.630949 4.294204 5.487980 5.574263 38 H 4.014966 2.892742 4.929906 5.068494 4.212399 39 H 3.351999 1.084161 6.606673 3.866835 2.148044 40 H 2.152404 3.866123 8.650982 1.083444 3.410927 41 H 3.842299 2.165449 8.917851 3.400510 1.084125 42 H 3.678749 4.782569 7.100623 4.363893 5.344185 43 H 7.573243 8.328568 2.219810 8.915717 9.582104 44 H 5.763656 4.861757 7.958046 6.323899 5.492317 45 H 9.227762 9.524021 2.744078 10.599150 10.867055 46 H 7.388443 6.654131 2.669058 8.637382 8.005713 47 H 11.240052 11.164336 4.653824 12.608045 12.542958 48 H 9.807929 8.861149 4.628230 11.031387 10.182151 21 22 23 24 25 21 C 0.000000 22 C 6.865785 0.000000 23 C 5.040640 8.845197 0.000000 24 C 7.831516 2.536958 9.801333 0.000000 25 C 2.089372 7.654216 5.589895 7.959525 0.000000 26 C 8.830814 3.022837 11.093153 1.402968 9.029142 27 C 8.054953 3.775695 9.774240 1.402384 7.837809 28 C 9.883179 4.406259 12.200337 2.424421 9.869512 29 C 9.193766 4.956922 11.009096 2.425325 8.787641 30 C 10.052575 5.215023 12.167417 2.801304 9.763468 31 C 11.285275 6.619637 13.438944 4.229581 10.848086 32 H 4.931992 4.210145 4.841610 5.685561 6.023650 33 H 3.200637 3.814101 6.125366 4.665372 3.870654 34 H 2.644095 4.597143 5.107292 6.059447 4.134379 35 H 6.395833 4.867102 5.722473 4.890474 6.516264 36 H 6.130554 5.780679 4.311361 6.390368 6.561000 37 H 6.992529 4.638781 5.928795 5.348757 7.579847 38 H 3.676247 5.656634 5.115044 5.629183 3.138631 39 H 4.673909 7.271980 3.372148 7.420780 4.257947 40 H 5.014993 8.509307 2.162188 9.983241 6.292523 41 H 5.753217 9.428416 2.144691 9.837622 5.504747 42 H 1.081205 6.933035 5.139376 8.219194 3.149164 43 H 7.602362 1.080621 9.816630 2.946955 8.460633 44 H 3.135158 8.473438 6.176223 8.523751 1.081474 45 H 8.938133 2.724578 11.328351 2.165057 9.361418 46 H 7.495173 4.041942 8.879706 2.146513 7.179472 47 H 10.708978 5.065160 13.184734 3.407467 10.753299 48 H 9.557408 5.899379 11.170760 3.408669 8.934121 26 27 28 29 30 26 C 0.000000 27 C 2.413992 0.000000 28 C 1.384368 2.787977 0.000000 29 C 2.789205 1.385295 2.426885 0.000000 30 C 2.411074 2.410193 1.402422 1.401206 0.000000 31 C 3.716386 3.716488 2.451639 2.451432 1.428278 32 H 6.806911 6.137231 8.074181 7.516219 8.389097 33 H 5.701493 5.032832 6.817429 6.267016 7.066487 34 H 7.053213 6.561303 8.283596 7.867805 8.648923 35 H 6.246559 4.652361 7.182173 5.841825 7.013208 36 H 7.700697 6.336490 8.755641 7.577836 8.706403 37 H 6.539225 5.499246 7.627335 6.752934 7.724697 38 H 6.922544 5.333671 7.787779 6.409765 7.568249 39 H 8.795656 7.042593 9.686119 8.119250 9.389419 40 H 11.140604 10.255891 12.380583 11.587556 12.590504 41 H 11.208424 9.504740 12.145493 10.585579 11.866508 42 H 9.151958 8.598937 10.283945 9.793419 10.581246 43 H 2.913897 4.322612 4.250310 5.321992 5.296084 44 H 9.590936 8.255463 10.319995 9.086136 10.091722 45 H 1.084884 3.404119 2.129690 3.874005 3.387438 46 H 3.392639 1.084062 3.871967 2.146589 3.396425 47 H 2.146174 3.872670 1.084700 3.409507 2.159162 48 H 3.874037 2.147861 3.409707 1.084840 2.157985 31 32 33 34 35 31 C 0.000000 32 H 9.788948 0.000000 33 H 8.387137 3.255256 0.000000 34 H 10.013435 2.600250 1.779298 0.000000 35 H 8.253381 3.058788 4.263407 4.742459 0.000000 36 H 9.983954 2.497069 4.715342 4.521922 1.776178 37 H 9.030770 2.473914 4.856398 4.871095 1.774215 38 H 8.739504 4.031652 2.596352 3.461069 3.486460 39 H 10.539969 4.317190 4.524921 4.583089 3.537588 40 H 13.949229 4.492447 6.144229 4.647965 6.435304 41 H 13.012562 5.803695 6.595858 6.117411 5.550214 42 H 11.859735 4.892927 3.583483 2.543135 6.828947 43 H 6.630003 5.142310 4.653738 5.377898 5.923520 44 H 11.080706 6.955089 4.765142 5.186604 7.111284 45 H 4.579373 6.841092 5.851924 7.031211 6.730784 46 H 4.595079 5.569020 4.603515 6.095018 3.760498 47 H 2.674771 8.952450 7.677189 9.100165 8.212816 48 H 2.674668 8.044490 6.794085 8.419966 6.040084 36 37 38 39 40 36 H 0.000000 37 H 1.772468 0.000000 38 H 3.983434 4.817260 0.000000 39 H 3.163750 4.704786 2.406474 0.000000 40 H 4.929575 6.131979 6.047198 4.950189 0.000000 41 H 4.514991 6.282530 4.761356 2.498845 4.299281 42 H 6.394614 7.166200 4.506840 5.344986 4.655517 43 H 6.815898 5.599007 6.651256 8.332621 9.349239 44 H 7.244427 8.325984 3.662092 4.639341 7.108060 45 H 8.029014 6.785878 7.414703 9.288290 11.167761 46 H 5.482228 4.845542 4.479137 6.044171 9.511466 47 H 9.751715 8.560060 8.797567 10.735346 13.276112 48 H 7.808236 7.139311 6.533466 8.108777 11.938698 41 42 43 44 45 41 H 0.000000 42 H 6.218684 0.000000 43 H 10.473661 7.596911 0.000000 44 H 5.766232 4.166477 9.282174 0.000000 45 H 11.638101 9.137579 2.245488 10.004498 0.000000 46 H 8.497763 8.098517 4.796280 7.574039 4.297082 47 H 13.190382 11.063163 4.696821 11.209156 2.451738 48 H 10.539401 10.242840 6.345002 9.119190 4.958814 46 47 48 46 H 0.000000 47 H 4.956667 0.000000 48 H 2.479286 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760596 0.0622978 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2610097216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000009 0.000136 -0.000038 Rot= 1.000000 0.000085 0.000008 -0.000016 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127150 A.U. after 7 cycles NFock= 7 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 0.000003755 -0.000002521 -0.000001268 2 9 0.000000557 -0.000001392 -0.000004698 3 9 -0.000005527 0.000000466 -0.000001787 4 8 -0.000001546 -0.000000812 -0.000003636 5 7 -0.000003881 0.000001660 0.000007599 6 7 -0.000002227 -0.000003807 -0.000003063 7 7 0.000000525 0.000001184 0.000004042 8 7 -0.000003967 0.000003046 0.000002557 9 7 0.000002157 0.000002850 -0.000000598 10 6 -0.000002755 -0.000001417 0.000007753 11 6 0.000003709 -0.000002972 -0.000005561 12 6 -0.000001091 -0.000004111 -0.000004831 13 6 -0.000001194 0.000000697 -0.000000669 14 6 -0.000000938 0.000004133 -0.000001834 15 6 -0.000002633 0.000002572 0.000000890 16 6 0.000006065 -0.000001017 0.000003980 17 6 0.000001205 0.000002595 0.000001959 18 6 0.000005417 -0.000001708 0.000000816 19 6 -0.000005858 -0.000000404 -0.000004551 20 6 -0.000002702 0.000002013 -0.000001220 21 6 0.000005437 -0.000007954 0.000001572 22 6 0.000000483 0.000000927 -0.000005374 23 6 0.000009095 0.000002028 0.000004020 24 6 -0.000002594 -0.000000906 -0.000001438 25 6 0.000000616 0.000001193 0.000005308 26 6 -0.000007718 -0.000003362 -0.000003540 27 6 -0.000000934 0.000001918 0.000003381 28 6 0.000001164 0.000000469 -0.000003577 29 6 0.000004166 0.000002705 -0.000001221 30 6 0.000001937 0.000001310 0.000000644 31 6 -0.000003217 0.000001669 -0.000000743 32 1 0.000001158 -0.000004634 -0.000002325 33 1 -0.000000796 -0.000000229 0.000002220 34 1 0.000000406 -0.000002713 0.000002503 35 1 -0.000000653 0.000000927 -0.000002191 36 1 -0.000000174 0.000001703 -0.000002115 37 1 0.000000316 0.000000159 -0.000003834 38 1 0.000002257 0.000002914 0.000001726 39 1 -0.000000528 0.000002611 0.000000376 40 1 0.000001665 -0.000001418 -0.000000197 41 1 0.000000153 0.000003248 0.000001003 42 1 -0.000000054 -0.000001682 0.000003142 43 1 -0.000002541 -0.000005367 0.000000122 44 1 -0.000000647 0.000001295 0.000005507 45 1 0.000003622 -0.000000849 -0.000000514 46 1 0.000000290 0.000001573 -0.000000647 47 1 -0.000000615 -0.000001563 -0.000000571 48 1 -0.000001367 0.000002973 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009095 RMS 0.000002991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005662 RMS 0.000001512 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 DE= -4.51D-08 DEPred=-4.33D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.01D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00181 0.00269 0.00353 0.00535 Eigenvalues --- 0.00553 0.00997 0.01215 0.01284 0.01491 Eigenvalues --- 0.01692 0.01807 0.01895 0.01987 0.02033 Eigenvalues --- 0.02073 0.02114 0.02137 0.02158 0.02172 Eigenvalues --- 0.02183 0.02194 0.02206 0.02210 0.02216 Eigenvalues --- 0.02239 0.02252 0.02269 0.02277 0.02291 Eigenvalues --- 0.02471 0.02517 0.02888 0.02974 0.03834 Eigenvalues --- 0.04832 0.04923 0.05349 0.05574 0.05640 Eigenvalues --- 0.05692 0.05761 0.05837 0.06235 0.06938 Eigenvalues --- 0.07121 0.08229 0.08926 0.09334 0.12277 Eigenvalues --- 0.14048 0.14616 0.15398 0.15781 0.15808 Eigenvalues --- 0.15951 0.15999 0.16003 0.16008 0.16015 Eigenvalues --- 0.16024 0.16058 0.16090 0.16433 0.16989 Eigenvalues --- 0.17807 0.19021 0.19444 0.21291 0.21903 Eigenvalues --- 0.22476 0.22713 0.23049 0.23467 0.23824 Eigenvalues --- 0.24015 0.24163 0.24844 0.24916 0.24990 Eigenvalues --- 0.24997 0.25291 0.25896 0.26345 0.26620 Eigenvalues --- 0.27748 0.28527 0.29111 0.29777 0.31115 Eigenvalues --- 0.32230 0.33113 0.33655 0.34421 0.34455 Eigenvalues --- 0.34512 0.34556 0.34776 0.35020 0.35268 Eigenvalues --- 0.35306 0.35401 0.35441 0.35469 0.35528 Eigenvalues --- 0.35539 0.35623 0.35873 0.36086 0.36282 Eigenvalues --- 0.37039 0.41165 0.41701 0.42626 0.42782 Eigenvalues --- 0.43085 0.43426 0.44951 0.45632 0.46194 Eigenvalues --- 0.46571 0.46807 0.47462 0.47638 0.48030 Eigenvalues --- 0.48139 0.48870 0.49310 0.50342 0.52419 Eigenvalues --- 0.53510 0.54302 0.56016 0.56973 0.61415 Eigenvalues --- 0.63530 0.65036 1.27140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.29106634D-09. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 1.76394 -0.46960 -0.35244 0.05811 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032909 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00001 -0.00001 0.00001 3.30123 R2 3.23225 -0.00000 -0.00001 0.00000 -0.00001 3.23224 R3 2.55165 -0.00000 -0.00000 -0.00000 -0.00001 2.55164 R4 2.53098 0.00001 0.00002 -0.00000 0.00002 2.53100 R5 2.65411 0.00000 -0.00000 0.00001 0.00000 2.65412 R6 1.84547 0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55032 0.00000 0.00000 0.00000 0.00001 2.55033 R8 2.73664 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53371 -0.00000 -0.00001 -0.00000 -0.00001 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45376 R11 2.60133 0.00000 0.00001 0.00000 0.00001 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50134 0.00001 0.00001 -0.00000 0.00001 2.50134 R14 2.55602 -0.00000 0.00001 -0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94785 0.00000 0.00000 0.00002 0.00002 2.94787 R17 2.92115 -0.00000 -0.00001 0.00000 -0.00000 2.92115 R18 2.89772 -0.00000 -0.00001 -0.00001 -0.00001 2.89771 R19 2.89046 -0.00000 -0.00001 -0.00000 -0.00001 2.89045 R20 2.84347 -0.00000 -0.00001 0.00000 -0.00001 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05968 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63655 -0.00000 -0.00001 0.00000 -0.00001 2.63654 R25 2.63856 -0.00000 0.00000 -0.00001 -0.00000 2.63856 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00001 -0.00000 0.00001 2.61657 R30 2.62896 0.00000 -0.00000 0.00000 -0.00000 2.62895 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77724 -0.00000 -0.00001 0.00000 -0.00001 2.77723 R34 2.62014 -0.00000 -0.00001 0.00000 -0.00001 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00001 -0.00001 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00001 0.00000 -0.00001 2.65011 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R45 2.61783 0.00000 0.00001 0.00000 0.00001 2.61784 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04978 R49 2.64790 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69906 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86911 0.00000 0.00003 0.00001 0.00004 1.86915 A3 2.09782 -0.00000 -0.00003 0.00000 -0.00003 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91101 A5 2.27367 0.00000 0.00003 -0.00001 0.00002 2.27369 A6 1.95553 0.00000 -0.00000 0.00001 0.00000 1.95554 A7 1.79357 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79152 -0.00000 -0.00001 0.00000 -0.00001 1.79151 A9 1.87366 -0.00000 -0.00001 -0.00001 -0.00002 1.87364 A10 1.90484 0.00000 0.00001 0.00000 0.00001 1.90485 A11 1.93170 0.00000 -0.00000 -0.00001 -0.00001 1.93169 A12 1.91963 0.00000 0.00001 0.00001 0.00003 1.91966 A13 1.90871 0.00000 0.00001 0.00002 0.00003 1.90874 A14 1.92467 -0.00000 -0.00002 -0.00001 -0.00003 1.92463 A15 1.94184 -0.00000 -0.00001 0.00000 -0.00001 1.94183 A16 1.96978 -0.00000 -0.00003 -0.00001 -0.00004 1.96975 A17 1.85522 0.00000 0.00002 0.00002 0.00003 1.85526 A18 1.92043 0.00000 0.00001 0.00001 0.00003 1.92046 A19 1.90029 -0.00000 -0.00001 -0.00001 -0.00002 1.90027 A20 1.87269 -0.00000 0.00002 -0.00001 0.00001 1.87270 A21 1.94430 0.00000 -0.00001 0.00002 0.00000 1.94431 A22 1.89316 -0.00000 -0.00003 -0.00001 -0.00003 1.89313 A23 1.87749 -0.00000 0.00002 -0.00001 0.00001 1.87750 A24 1.89635 0.00000 0.00002 0.00001 0.00003 1.89638 A25 1.94589 -0.00000 0.00001 -0.00001 -0.00000 1.94589 A26 1.90570 -0.00000 -0.00001 -0.00000 -0.00001 1.90569 A27 2.14674 -0.00000 0.00000 -0.00001 -0.00001 2.14673 A28 2.10655 0.00000 -0.00000 0.00000 -0.00000 2.10655 A29 2.02989 0.00000 0.00000 0.00001 0.00001 2.02990 A30 1.92549 0.00000 0.00002 0.00000 0.00002 1.92551 A31 1.93063 -0.00000 -0.00000 -0.00001 -0.00001 1.93062 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89637 -0.00000 -0.00001 0.00001 -0.00001 1.89636 A35 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 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0.00519 D25 -3.14123 0.00000 -0.00001 0.00000 -0.00001 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00001 -0.00001 0.00775 D27 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D28 -0.00820 0.00000 -0.00000 0.00002 0.00001 -0.00819 D29 3.13834 0.00000 0.00001 -0.00001 0.00001 3.13835 D30 -0.92481 -0.00000 -0.00006 -0.00001 -0.00007 -0.92488 D31 1.24392 0.00000 -0.00007 -0.00000 -0.00007 1.24385 D32 -2.99110 0.00000 -0.00005 -0.00001 -0.00006 -2.99116 D33 -2.99530 -0.00000 -0.00007 -0.00002 -0.00009 -2.99538 D34 -0.82657 -0.00000 -0.00008 -0.00001 -0.00009 -0.82666 D35 1.22159 -0.00000 -0.00006 -0.00002 -0.00008 1.22151 D36 1.17183 -0.00000 -0.00006 -0.00002 -0.00008 1.17175 D37 -2.94263 0.00000 -0.00007 -0.00001 -0.00008 -2.94272 D38 -0.89447 0.00000 -0.00005 -0.00002 -0.00007 -0.89454 D39 1.16651 -0.00000 -0.00006 -0.00001 -0.00007 1.16644 D40 -0.91802 -0.00000 -0.00003 -0.00002 -0.00005 -0.91807 D41 -3.01905 0.00000 -0.00004 -0.00002 -0.00006 -3.01910 D42 -3.06545 -0.00000 -0.00006 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D114 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D115 3.14046 0.00000 -0.00000 0.00001 0.00001 3.14048 D116 -0.00088 0.00000 -0.00000 0.00001 0.00001 -0.00086 D117 0.00030 0.00000 0.00001 -0.00001 0.00001 0.00030 D118 -3.14126 0.00000 0.00003 -0.00001 0.00002 -3.14124 D119 3.14129 0.00000 0.00000 -0.00001 -0.00000 3.14128 D120 -0.00027 0.00000 0.00002 -0.00001 0.00001 -0.00026 D121 -0.00007 -0.00000 -0.00001 0.00001 -0.00001 -0.00008 D122 3.14149 -0.00000 -0.00003 0.00001 -0.00002 3.14147 D123 3.14127 -0.00000 -0.00001 0.00000 -0.00001 3.14127 D124 -0.00035 -0.00000 -0.00003 0.00001 -0.00002 -0.00037 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001705 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-3.871097D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751207 -1.699286 2.560474 2 9 0 -3.564220 -1.141015 1.726144 3 9 0 -6.997812 -1.095891 -1.446839 4 8 0 -0.865151 0.299137 -1.248640 5 7 0 -2.138690 2.031031 0.744914 6 7 0 1.551836 -1.018653 0.226071 7 7 0 -1.836983 2.740407 -0.362838 8 7 0 -3.519425 3.728084 0.763346 9 7 0 8.662065 0.908741 -1.677638 10 6 0 -1.555345 -0.206423 -0.134792 11 6 0 -0.883256 -1.559344 0.254221 12 6 0 -1.436193 0.798111 1.034065 13 6 0 -3.029945 -0.451126 -0.476841 14 6 0 -0.800263 -2.502892 -0.946771 15 6 0 0.480493 -1.380380 0.864364 16 6 0 -3.962141 -0.902103 0.458149 17 6 0 -3.507665 -0.230971 -1.770235 18 6 0 2.651615 -0.963635 1.052149 19 6 0 -5.296489 -1.126371 0.164188 20 6 0 -4.838452 -0.442039 -2.116421 21 6 0 -3.143249 2.630355 1.400171 22 6 0 2.402614 -1.301866 2.359296 23 6 0 -5.711742 -0.886734 -1.136796 24 6 0 3.948702 -0.565175 0.487651 25 6 0 -2.694871 3.745780 -0.308707 26 6 0 5.110012 -0.509820 1.272896 27 6 0 4.036739 -0.229548 -0.871125 28 6 0 6.322531 -0.131805 0.722094 29 6 0 5.244387 0.149955 -1.433812 30 6 0 6.396714 0.200962 -0.638254 31 6 0 7.645491 0.591157 -1.211214 32 1 0 -1.524017 -2.012472 1.016871 33 1 0 -0.379373 1.029992 1.189429 34 1 0 -1.852630 0.390307 1.955067 35 1 0 -0.145879 -2.084427 -1.712910 36 1 0 -1.791235 -2.664051 -1.378778 37 1 0 -0.399205 -3.470692 -0.634990 38 1 0 -1.068468 1.252727 -1.303778 39 1 0 -2.801771 0.108770 -2.519699 40 1 0 -5.983367 -1.475393 0.925917 41 1 0 -5.196821 -0.267991 -3.124689 42 1 0 -3.555673 2.243174 2.321582 43 1 0 3.085107 -1.341583 3.196175 44 1 0 -2.716682 4.514484 -1.069105 45 1 0 5.073541 -0.764630 2.326801 46 1 0 3.139929 -0.270840 -1.478757 47 1 0 7.214256 -0.092801 1.338438 48 1 0 5.301370 0.407597 -2.486071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430653 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595178 4.267125 6.292449 0.000000 5 N 5.055990 3.613423 6.180007 2.931828 0.000000 6 N 2.560021 5.332844 8.712122 3.123006 4.815574 7 N 5.912305 4.734198 6.521227 2.772887 1.349576 8 N 7.136127 4.963579 6.344668 4.780265 2.187865 9 N 9.345859 12.855710 15.789349 9.556333 11.125853 10 C 3.848803 2.893462 5.668603 1.404499 2.473939 11 C 2.830168 3.086928 6.363662 2.390161 3.835060 12 C 3.653989 2.961028 6.377596 2.405370 1.448172 13 C 5.008023 2.369502 4.135285 2.417623 2.906566 14 C 3.918368 4.079049 6.374898 2.818990 5.020921 15 C 1.746933 4.142423 7.832473 3.016011 4.302571 16 C 5.222157 1.350271 3.589126 3.734629 3.465615 17 C 6.248918 3.613315 3.610235 2.745169 3.649208 18 C 2.535306 6.254786 9.968644 4.388151 5.657689 19 C 6.530317 2.332525 2.343254 4.864659 4.503123 20 C 7.395830 4.108228 2.353443 4.133946 4.646723 21 C 5.937919 3.808768 6.070258 4.200060 1.340779 22 C 1.710428 6.002489 10.143821 5.124325 5.859854 23 C 7.489977 3.587886 1.339347 4.990815 4.982056 24 C 3.975774 7.636063 11.128795 5.189887 6.622901 25 C 7.053822 5.364435 6.576658 4.013813 2.088018 26 C 4.698071 8.708969 12.423358 6.535681 7.699245 27 C 4.972999 8.084007 11.083470 4.944750 6.771834 28 C 6.072585 9.988718 13.530162 7.465406 8.733307 29 C 6.289888 9.446878 12.305435 6.114164 7.924338 30 C 6.761254 10.325284 13.481430 7.288134 8.838294 31 C 8.185531 11.716916 14.742048 8.515733 10.081165 32 H 2.767208 2.329149 6.072267 3.303056 4.098988 33 H 3.256829 3.891605 7.434583 2.591198 2.072407 34 H 3.393064 2.308007 6.344655 3.353679 2.058708 35 H 4.383481 4.939856 6.927986 2.532643 5.191262 36 H 4.786699 3.886342 5.438033 3.107259 5.164746 37 H 3.830445 4.584721 7.059773 3.847764 5.932867 38 H 5.192114 4.597740 6.379153 0.976581 2.438908 39 H 6.457622 4.491155 4.495441 2.324291 3.846097 40 H 6.933714 2.569911 2.608274 5.837276 5.206660 41 H 8.351570 5.192122 2.596953 4.754425 5.441644 42 H 5.843738 3.436184 6.099071 4.874902 2.130429 43 H 2.445232 6.812839 11.103297 6.168702 6.683657 44 H 7.988181 6.365251 7.067324 4.607554 3.129262 45 H 4.428403 8.666797 12.651784 7.013090 7.895212 46 H 4.905287 7.481592 10.171309 4.051974 6.173099 47 H 6.770906 10.836264 14.517121 8.492550 9.609398 48 H 7.114110 9.936783 12.434241 6.290388 8.272201 6 7 8 9 10 6 N 0.000000 7 N 5.095237 0.000000 8 N 6.966912 2.252644 0.000000 9 N 7.608831 10.738422 12.739537 0.000000 10 C 3.231797 2.969028 4.488274 10.393240 0.000000 11 C 2.494555 4.447270 5.930049 10.046724 1.559946 12 C 3.589123 2.425796 3.605258 10.456595 1.545805 13 C 4.669998 3.409112 4.386736 11.831917 1.533402 14 C 3.018426 5.376612 7.010235 10.085091 2.550143 15 C 1.298476 4.884424 6.488910 8.867918 2.553650 16 C 5.520089 4.296300 4.661305 12.931022 2.574532 17 C 5.495837 3.687958 4.700349 12.223332 2.546925 18 C 1.376571 5.989125 7.757407 6.861708 4.436295 19 C 6.849451 5.215161 5.204101 14.225865 3.864175 20 C 6.830485 4.712944 5.236680 13.575018 3.842025 21 C 6.061154 2.196962 1.323655 12.320807 3.595116 22 C 2.314019 6.459425 7.932087 7.769449 4.804781 23 C 7.391506 5.363666 5.450993 14.495605 4.329257 24 C 2.453373 6.717467 8.618643 5.392281 5.550737 25 C 6.404712 1.322754 1.352590 11.785701 4.116877 26 C 3.743711 7.842215 9.627391 4.830636 6.819137 27 C 2.828652 6.601485 8.685043 4.831129 5.640402 28 C 4.877712 8.718047 10.571875 3.509254 7.924693 29 C 4.213763 7.615985 9.717763 3.509377 6.931870 30 C 5.070243 8.620812 10.617669 2.590962 7.978389 31 C 6.464512 9.759935 11.764121 1.162683 9.297861 32 H 3.327748 4.958972 6.082755 10.933898 2.142224 33 H 2.975664 2.731241 4.161871 9.485904 2.159906 34 H 4.070010 3.300894 3.916524 11.136612 2.193622 35 H 2.788862 5.287869 7.162258 9.302697 2.829126 36 H 4.056969 5.499309 6.959506 11.051047 2.764613 37 H 3.249689 6.381146 7.969535 10.117962 3.498902 38 H 3.790197 1.920723 4.050627 9.743786 1.932019 39 H 5.269177 3.536719 4.938911 11.522524 2.709374 40 H 7.581403 6.051972 5.759653 15.064902 4.726813 41 H 7.572017 5.288364 5.822292 13.983825 4.712071 42 H 6.412280 3.226027 2.152759 12.924689 4.004449 43 H 3.358084 7.318210 8.674101 7.740831 5.823893 44 H 7.107273 2.102388 2.149581 11.951886 4.950617 45 H 4.108528 8.202120 9.821809 5.631448 7.093177 46 H 2.446979 5.923051 8.084888 5.650217 4.884260 47 H 5.844447 9.635680 11.407971 3.492270 8.893212 48 H 4.842408 7.804243 9.969492 3.492703 7.274619 11 12 13 14 15 11 C 0.000000 12 C 2.543912 0.000000 13 C 2.524059 2.526555 0.000000 14 C 1.529560 3.901890 3.066278 0.000000 15 C 1.504697 2.906597 3.871113 2.486078 0.000000 16 C 3.154852 3.098842 1.395197 3.812322 4.486731 17 C 3.570787 3.635121 1.396264 3.629014 4.916061 18 C 3.672447 4.451320 5.905980 4.275565 2.218718 19 C 4.435335 4.400250 2.450325 4.831675 5.824799 20 C 4.744670 4.799886 2.441107 4.682111 6.169014 21 C 4.896361 2.530848 3.609922 6.111297 5.431813 22 C 3.910828 4.571934 6.187094 4.757202 2.436296 23 C 5.069676 5.082485 2.795948 5.174041 6.526262 24 C 4.938692 5.581596 7.045905 5.325879 3.582589 25 C 5.634109 3.475063 4.213617 6.560684 6.143008 26 C 6.169153 6.679860 8.326099 6.620469 4.728342 27 C 5.219301 5.885475 7.081143 5.345129 4.121071 28 C 7.360716 7.820478 9.434417 7.690343 5.975667 29 C 6.581730 7.151271 8.351148 6.619110 5.506199 30 C 7.542754 8.031667 9.450565 7.694316 6.305567 31 C 8.916932 9.357409 10.751307 8.998547 7.715710 32 H 1.094319 2.812007 2.633780 2.149470 2.107334 33 H 2.798780 1.093058 3.463481 4.149912 2.579715 34 H 2.762915 1.089940 2.829887 4.230691 3.125448 35 H 2.165420 4.185668 3.537425 1.091010 2.744151 36 H 2.170597 4.234907 2.691641 1.092990 3.440966 37 H 2.162927 4.699337 4.007940 1.093020 2.718701 38 H 3.220156 2.409857 2.726597 3.782071 3.746114 39 H 3.762703 3.869010 2.130450 3.647042 4.943957 40 H 5.144838 5.085008 3.426303 5.606004 6.464851 41 H 5.629518 5.707375 3.426367 5.391459 7.027222 42 H 5.086741 2.870209 3.920053 6.387453 5.616428 43 H 4.944736 5.449328 7.188729 5.797305 3.496121 44 H 6.481052 4.458072 5.010609 7.275383 6.979230 45 H 6.356931 6.818355 8.580511 6.945459 4.859419 46 H 4.566122 5.328961 6.253294 4.559626 3.714014 47 H 8.300359 8.701530 10.409961 8.675438 6.872129 48 H 7.044690 7.611742 8.613085 6.933277 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371215 0.000000 18 C 6.640662 6.814644 0.000000 19 C 1.384627 2.782737 7.999207 0.000000 20 C 2.758258 1.391183 8.149417 2.424724 0.000000 21 C 3.746499 4.286194 6.827762 4.503009 4.967871 22 C 6.654644 7.289118 1.372966 8.007839 8.555956 23 C 2.367527 2.385210 8.645411 1.386514 1.385660 24 C 7.918070 7.797894 1.469647 9.267855 9.165721 25 C 4.878203 4.314076 7.253650 5.543456 5.039901 26 C 9.117108 9.143454 2.509660 10.483541 10.510185 27 C 8.136423 7.597791 2.481216 9.433202 8.964649 28 C 10.316856 10.141711 3.778426 11.674847 11.520459 29 C 9.457617 8.766796 3.760659 10.737443 10.123244 30 C 10.474957 9.978210 4.270774 11.795623 11.350215 31 C 11.821748 11.197378 5.699034 13.127699 12.559289 32 H 2.736703 3.857015 4.305485 3.967844 4.823822 33 H 4.135697 4.487299 3.630466 5.466173 5.742727 34 H 2.891562 4.123470 4.789221 4.167460 5.117124 35 H 4.547004 3.839296 4.089951 5.565084 4.988036 36 H 3.345384 3.003207 5.342260 4.126986 3.842784 37 H 4.526270 4.631102 4.294097 5.487980 5.574432 38 H 4.015099 2.892857 4.929672 5.068648 4.212529 39 H 3.351999 1.084161 6.606631 3.866838 2.148044 40 H 2.152399 3.866125 8.651055 1.083443 3.410934 41 H 3.842298 2.165448 8.917838 3.400509 1.084124 42 H 3.678365 4.781910 7.101092 4.363326 5.343385 43 H 7.573219 8.328466 2.219822 8.915740 9.582049 44 H 5.763947 4.861747 7.957897 6.324212 5.492350 45 H 9.227909 9.524053 2.744096 10.599305 10.867101 46 H 7.388471 6.654101 2.669064 8.637381 8.005654 47 H 11.240184 11.164341 4.653816 12.608166 12.542957 48 H 9.807976 8.861111 4.628226 11.031389 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865776 0.000000 23 C 5.040166 8.845211 0.000000 24 C 7.831978 2.536958 9.801347 0.000000 25 C 2.089373 7.653844 5.589940 7.959622 0.000000 26 C 8.831376 3.022847 11.093197 1.402966 9.029274 27 C 8.055436 3.775692 9.774219 1.402380 7.837992 28 C 9.883841 4.406271 12.200374 2.424425 9.869740 29 C 9.194361 4.956927 11.009074 2.425332 8.787926 30 C 10.053259 5.215039 12.167429 2.801319 9.763773 31 C 11.286034 6.619655 13.438950 4.229598 10.848468 32 H 4.932005 4.210166 4.841757 5.685542 6.023747 33 H 3.200716 3.813870 6.125301 4.665757 3.870588 34 H 2.644130 4.597168 5.107171 6.059844 4.134398 35 H 6.395676 4.867246 5.722343 4.890418 6.516170 36 H 6.130354 5.780754 4.311355 6.390283 6.561064 37 H 6.992456 4.638937 5.928887 5.348518 7.579843 38 H 3.676128 5.656189 5.115189 5.629031 3.138577 39 H 4.673369 7.271871 3.372147 7.420731 4.257671 40 H 5.014814 8.509370 2.162194 9.983315 6.292786 41 H 5.752558 9.428383 2.144692 9.837577 5.504532 42 H 1.081204 6.933248 5.138612 8.219841 3.149163 43 H 7.602260 1.080621 9.816623 2.946983 8.460119 44 H 3.135159 8.472961 6.176416 8.523719 1.081474 45 H 8.938691 2.724615 11.328448 2.165067 9.361513 46 H 7.495564 4.041942 8.879659 2.146511 7.179634 47 H 10.709682 5.065163 13.184783 3.407464 10.753538 48 H 9.557987 5.899375 11.170697 3.408668 8.934442 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384370 2.787965 0.000000 29 C 2.789198 1.385299 2.426874 0.000000 30 C 2.411080 2.410197 1.402421 1.401203 0.000000 31 C 3.716397 3.716491 2.451648 2.451430 1.428279 32 H 6.806897 6.137210 8.074163 7.516198 8.389082 33 H 5.701871 5.033326 6.817895 6.267579 7.067041 34 H 7.053649 6.561726 8.284086 7.868286 8.649442 35 H 6.246504 4.652254 7.182082 5.841689 7.013088 36 H 7.700604 6.336387 8.755521 7.577707 8.706273 37 H 6.538980 5.498943 7.627029 6.752580 7.724349 38 H 6.922386 5.333617 7.787680 6.409771 7.568228 39 H 8.795609 7.042548 9.686072 8.119206 9.389380 40 H 11.140726 10.255926 12.380707 11.587603 12.590600 41 H 11.208391 9.504665 12.145442 10.585489 11.866437 42 H 9.152749 8.599562 10.284834 9.794163 10.582120 43 H 2.913945 4.322633 4.250360 5.322026 5.296134 44 H 9.590920 8.255528 10.320067 9.086295 10.091883 45 H 1.084885 3.404115 2.129678 3.873999 3.387434 46 H 3.392629 1.084062 3.871955 2.146586 3.396423 47 H 2.146169 3.872658 1.084699 3.409499 2.159162 48 H 3.874029 2.147858 3.409699 1.084838 2.157985 31 32 33 34 35 31 C 0.000000 32 H 9.788928 0.000000 33 H 8.387736 3.255237 0.000000 34 H 10.013989 2.600297 1.779293 0.000000 35 H 8.253235 3.058782 4.263531 4.742506 0.000000 36 H 9.983800 2.497017 4.715400 4.521880 1.776178 37 H 9.030381 2.473914 4.856445 4.871155 1.774209 38 H 8.739527 4.031682 2.596256 3.461033 3.486425 39 H 10.539930 4.317366 4.524853 4.582976 3.537624 40 H 13.949327 4.492498 6.144196 4.647900 6.435107 41 H 13.012475 5.803897 6.595770 6.117262 5.550187 42 H 11.860687 4.892895 3.583638 2.543188 6.828760 43 H 6.630058 5.142323 4.653389 5.377829 5.923699 44 H 11.080944 6.955207 4.765047 5.186622 7.111199 45 H 4.579371 6.841110 5.852226 7.031636 6.730785 46 H 4.595074 5.569006 4.604006 6.095401 3.760380 47 H 2.674788 8.952427 7.677634 9.100661 8.212726 48 H 2.674669 8.044454 6.794668 8.420435 6.039907 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983613 4.817248 0.000000 39 H 3.164083 4.704998 2.406541 0.000000 40 H 4.929351 6.131926 6.047347 4.950191 0.000000 41 H 4.515232 6.282755 4.761470 2.498845 4.299289 42 H 6.394276 7.166092 4.506707 5.344348 4.655031 43 H 6.815999 5.599228 6.650731 8.332472 9.349289 44 H 7.244565 8.325996 3.662068 4.639158 7.108444 45 H 8.028964 6.785714 7.414520 9.288268 11.167939 46 H 5.482138 4.845252 4.479116 6.044127 9.511464 47 H 9.751587 8.559751 8.797458 10.735299 13.276256 48 H 7.808084 7.138920 6.533521 8.108719 11.938702 41 42 43 44 45 41 H 0.000000 42 H 6.217812 0.000000 43 H 10.473598 7.597063 0.000000 44 H 5.766159 4.166475 9.281536 0.000000 45 H 11.638115 9.138394 2.245563 10.004439 0.000000 46 H 8.497676 8.099008 4.796300 7.574103 4.297087 47 H 13.190338 11.064119 4.696862 11.209231 2.451709 48 H 10.539273 10.243539 6.345027 9.119401 4.958806 46 47 48 46 H 0.000000 47 H 4.956654 0.000000 48 H 2.479271 4.305391 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760697 0.0622955 0.0596271 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2619355703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000003 -0.000006 -0.000019 Rot= 1.000000 0.000014 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2464 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 6 cycles NFock= 6 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 -0.000000872 0.000001095 -0.000001086 2 9 0.000000617 -0.000002040 -0.000002321 3 9 -0.000000177 0.000001023 -0.000000003 4 8 0.000002053 0.000001331 -0.000001212 5 7 0.000000669 -0.000002719 0.000003412 6 7 -0.000000375 0.000001278 -0.000001698 7 7 -0.000000128 0.000000470 0.000003690 8 7 0.000001142 0.000000428 0.000004203 9 7 -0.000000017 0.000002600 -0.000000281 10 6 -0.000002133 -0.000000718 0.000003268 11 6 0.000001264 -0.000000144 -0.000003819 12 6 0.000000262 -0.000001330 0.000000224 13 6 -0.000000600 0.000000423 -0.000002035 14 6 0.000000051 0.000001661 -0.000003019 15 6 0.000000527 -0.000004619 0.000000195 16 6 -0.000000139 -0.000001576 0.000002275 17 6 0.000000127 0.000001878 0.000000610 18 6 -0.000000402 0.000000203 -0.000000865 19 6 0.000000902 -0.000000291 0.000000242 20 6 -0.000001452 0.000001843 0.000000408 21 6 0.000000239 -0.000003323 0.000002518 22 6 0.000002344 -0.000004726 -0.000003382 23 6 0.000000363 0.000001640 -0.000001455 24 6 0.000000671 0.000000205 -0.000000141 25 6 -0.000002688 0.000001215 0.000005286 26 6 -0.000002667 -0.000001434 -0.000001137 27 6 0.000001014 0.000001996 -0.000002716 28 6 0.000000914 0.000000071 -0.000001654 29 6 -0.000000715 0.000001437 0.000000185 30 6 0.000000916 0.000001185 -0.000000477 31 6 -0.000001206 0.000001590 0.000000665 32 1 0.000000363 -0.000001464 -0.000001971 33 1 -0.000000020 -0.000001251 0.000001977 34 1 0.000000141 -0.000002642 0.000001172 35 1 -0.000000242 0.000001805 -0.000002239 36 1 -0.000000246 0.000001774 -0.000002585 37 1 -0.000000270 0.000000812 -0.000003532 38 1 0.000000233 0.000001059 0.000002262 39 1 -0.000000472 0.000002350 0.000000858 40 1 0.000000011 -0.000001619 -0.000000926 41 1 -0.000000453 0.000003226 0.000000422 42 1 -0.000000023 -0.000002458 0.000003043 43 1 0.000000096 -0.000004404 -0.000001298 44 1 -0.000000230 0.000000929 0.000005538 45 1 0.000001592 -0.000002393 -0.000001414 46 1 -0.000000192 0.000001780 -0.000000333 47 1 0.000000097 -0.000001308 -0.000000597 48 1 -0.000000885 0.000003150 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005538 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002949 RMS 0.000000618 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 DE= -4.52D-09 DEPred=-3.87D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00165 0.00267 0.00355 0.00496 Eigenvalues --- 0.00536 0.00997 0.01206 0.01320 0.01496 Eigenvalues --- 0.01758 0.01810 0.01884 0.02011 0.02072 Eigenvalues --- 0.02098 0.02136 0.02156 0.02167 0.02181 Eigenvalues --- 0.02182 0.02194 0.02206 0.02210 0.02238 Eigenvalues --- 0.02242 0.02257 0.02269 0.02277 0.02302 Eigenvalues --- 0.02470 0.02517 0.02895 0.02983 0.03846 Eigenvalues --- 0.04831 0.04930 0.05327 0.05567 0.05647 Eigenvalues --- 0.05683 0.05750 0.05842 0.06241 0.06978 Eigenvalues --- 0.07175 0.08240 0.08909 0.09287 0.12224 Eigenvalues --- 0.13652 0.14510 0.15323 0.15568 0.15847 Eigenvalues --- 0.15983 0.15997 0.16004 0.16008 0.16017 Eigenvalues --- 0.16036 0.16062 0.16094 0.16373 0.16797 Eigenvalues --- 0.17826 0.18921 0.19444 0.21297 0.21895 Eigenvalues --- 0.22483 0.22722 0.23133 0.23461 0.23768 Eigenvalues --- 0.24086 0.24188 0.24742 0.24911 0.24989 Eigenvalues --- 0.24996 0.25279 0.25944 0.26267 0.26674 Eigenvalues --- 0.27787 0.28471 0.29197 0.29765 0.31011 Eigenvalues --- 0.32246 0.33161 0.33671 0.34424 0.34455 Eigenvalues --- 0.34514 0.34551 0.34780 0.35013 0.35284 Eigenvalues --- 0.35302 0.35398 0.35435 0.35461 0.35520 Eigenvalues --- 0.35557 0.35615 0.35871 0.36055 0.36276 Eigenvalues --- 0.36969 0.41146 0.41671 0.42574 0.42779 Eigenvalues --- 0.42997 0.43439 0.44884 0.45623 0.46218 Eigenvalues --- 0.46485 0.46997 0.47495 0.47633 0.48042 Eigenvalues --- 0.48130 0.48919 0.49286 0.50339 0.52426 Eigenvalues --- 0.53137 0.54351 0.55963 0.57024 0.61403 Eigenvalues --- 0.63446 0.64839 1.27020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.85656159D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 9 DidBck=F Rises=F RFO-DIIS coefs: 1.21213 -0.20377 -0.00836 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30123 -0.00000 0.00000 -0.00000 -0.00000 3.30123 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65412 0.00000 0.00000 0.00000 0.00001 2.65412 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45376 0.00000 -0.00000 0.00000 0.00000 2.45376 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50134 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00001 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00001 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63856 -0.00000 -0.00000 0.00000 0.00000 2.63856 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61657 -0.00000 0.00000 -0.00000 0.00000 2.61657 R30 2.62895 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65011 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61784 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04978 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 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1.92046 0.00000 0.00001 0.00001 0.00002 1.92048 A19 1.90027 -0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00001 -0.00000 -0.00001 1.89312 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89638 0.00000 0.00001 0.00001 0.00001 1.89639 A25 1.94589 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00001 1.90569 A27 2.14673 -0.00000 -0.00000 -0.00001 -0.00001 2.14672 A28 2.10655 0.00000 -0.00000 0.00001 0.00001 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00001 1.92551 A31 1.93062 -0.00000 -0.00000 -0.00000 -0.00001 1.93062 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 -0.00000 0.00000 0.00000 1.98261 A37 2.10881 0.00000 0.00000 0.00000 0.00001 2.10882 A38 2.19148 -0.00000 -0.00000 -0.00000 -0.00001 2.19148 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09249 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 0.00000 -0.00000 2.00049 A46 2.07768 0.00000 -0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 -0.00000 0.00000 -0.00000 2.11048 A50 2.12410 -0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06649 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 -0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14386 0.00000 0.00000 0.00000 0.00000 2.14386 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00001 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 0.00000 1.92231 A58 2.10616 -0.00000 -0.00001 -0.00000 -0.00001 2.10615 A59 2.25471 0.00000 0.00001 0.00000 0.00001 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12299 -0.00000 0.00000 -0.00000 0.00000 2.12299 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A70 2.10206 0.00000 0.00000 0.00000 0.00001 2.10207 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00001 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.09895 0.00000 -0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A76 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00001 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09278 -0.00000 -0.00000 0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 0.00000 2.09462 A83 2.09579 0.00000 -0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 -0.00000 0.00001 0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00001 -0.00001 3.14164 D1 0.00713 -0.00000 0.00001 -0.00013 -0.00011 0.00702 D2 3.12444 -0.00000 0.00001 -0.00003 -0.00001 3.12442 D3 -0.00392 0.00000 -0.00001 0.00012 0.00011 -0.00381 D4 3.14119 0.00000 -0.00001 0.00005 0.00003 3.14123 D5 -2.81120 0.00000 0.00005 0.00004 0.00010 -2.81110 D6 -0.73116 0.00000 0.00006 0.00003 0.00009 -0.73106 D7 1.39003 0.00000 0.00005 0.00004 0.00009 1.39011 D8 3.10556 0.00000 -0.00002 0.00001 -0.00000 3.10555 D9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D10 -0.98431 -0.00000 -0.00005 0.00000 -0.00005 -0.98436 D11 1.10212 0.00000 -0.00005 0.00001 -0.00004 1.10208 D12 -3.12182 -0.00000 -0.00006 0.00001 -0.00005 -3.12187 D13 2.11271 -0.00000 -0.00008 0.00004 -0.00004 2.11267 D14 -2.08404 0.00000 -0.00007 0.00004 -0.00003 -2.08406 D15 -0.02479 -0.00000 -0.00008 0.00004 -0.00004 -0.02483 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13939 D18 -3.10592 -0.00000 0.00002 -0.00003 -0.00001 -3.10593 D19 0.04305 -0.00000 0.00002 -0.00002 -0.00000 0.04305 D20 -0.00819 0.00000 -0.00001 0.00009 0.00008 -0.00812 D21 -3.12415 0.00000 -0.00001 -0.00002 -0.00002 -3.12417 D22 0.00516 0.00000 -0.00000 0.00001 0.00001 0.00517 D23 -3.13787 0.00000 0.00001 -0.00001 -0.00000 -3.13787 D24 0.00519 0.00000 -0.00000 0.00003 0.00002 0.00521 D25 -3.14124 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1.13315 -0.00000 -0.00001 -0.00003 -0.00004 1.13311 D44 -0.96788 -0.00000 -0.00001 -0.00003 -0.00004 -0.96793 D45 -0.95902 -0.00000 -0.00001 -0.00003 -0.00004 -0.95906 D46 -3.04353 -0.00000 -0.00001 -0.00003 -0.00004 -3.04356 D47 1.13862 -0.00000 -0.00001 -0.00003 -0.00004 1.13859 D48 -3.09610 -0.00000 -0.00002 -0.00002 -0.00004 -3.09614 D49 0.04937 -0.00000 -0.00003 -0.00003 -0.00006 0.04931 D50 1.12642 0.00000 -0.00002 -0.00001 -0.00003 1.12638 D51 -2.01130 0.00000 -0.00003 -0.00002 -0.00005 -2.01135 D52 -0.98662 -0.00000 -0.00003 -0.00001 -0.00004 -0.98666 D53 2.15885 -0.00000 -0.00004 -0.00002 -0.00006 2.15879 D54 1.12695 -0.00000 -0.00002 0.00002 0.00000 1.12695 D55 -0.97570 -0.00000 -0.00002 0.00002 0.00000 -0.97570 D56 -3.06433 0.00000 -0.00002 0.00003 0.00001 -3.06433 D57 -1.06938 0.00000 -0.00001 0.00003 0.00002 -1.06937 D58 3.11116 0.00000 -0.00001 0.00003 0.00001 3.11117 D59 1.02252 0.00000 -0.00001 0.00003 0.00002 1.02254 D60 -3.11724 -0.00000 -0.00001 0.00002 0.00001 -3.11723 D61 1.06330 -0.00000 -0.00001 0.00002 0.00000 1.06330 D62 -1.02533 0.00000 -0.00001 0.00002 0.00001 -1.02532 D63 1.91653 -0.00000 -0.00007 -0.00008 -0.00015 1.91638 D64 -1.25243 0.00000 -0.00007 0.00003 -0.00004 -1.25247 D65 -2.18626 -0.00000 -0.00008 -0.00008 -0.00016 -2.18642 D66 0.92797 0.00000 -0.00008 0.00003 -0.00005 0.92792 D67 -0.12134 -0.00000 -0.00008 -0.00007 -0.00015 -0.12149 D68 2.99289 0.00000 -0.00008 0.00004 -0.00004 2.99285 D69 -0.00190 -0.00000 -0.00000 -0.00002 -0.00002 -0.00192 D70 3.14064 -0.00000 -0.00001 -0.00001 -0.00002 3.14062 D71 3.13597 -0.00000 0.00001 -0.00001 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14137 0.00000 0.00001 0.00001 0.00002 -3.14135 D74 0.00852 0.00000 0.00001 0.00002 0.00002 0.00854 D75 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 0.00001 0.00000 -3.12944 D77 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00208 D80 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00029 -0.00000 0.00001 -0.00011 -0.00009 0.00020 D86 3.13798 -0.00000 0.00001 -0.00002 -0.00001 3.13797 D87 -3.13974 -0.00000 0.00000 -0.00008 -0.00008 -3.13982 D88 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D89 -3.12426 0.00000 0.00009 0.00001 0.00010 -3.12416 D90 0.01751 0.00000 0.00010 0.00001 0.00010 0.01761 D91 0.01572 -0.00000 0.00011 -0.00002 0.00009 0.01581 D92 -3.12570 -0.00000 0.00011 -0.00002 0.00009 -3.12561 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14006 0.00000 -0.00000 0.00001 0.00000 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-0.00000 0.00000 -3.14157 D115 3.14048 -0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D123 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D124 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00038 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.309671D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751169 -1.699072 2.560537 2 9 0 -3.564201 -1.141165 1.726112 3 9 0 -6.997827 -1.095859 -1.446832 4 8 0 -0.865128 0.299099 -1.248606 5 7 0 -2.138683 2.031004 0.744909 6 7 0 1.551831 -1.018682 0.226074 7 7 0 -1.836860 2.740402 -0.362798 8 7 0 -3.519374 3.728096 0.763262 9 7 0 8.662048 0.908728 -1.677679 10 6 0 -1.555351 -0.206463 -0.134773 11 6 0 -0.883254 -1.559380 0.254236 12 6 0 -1.436229 0.798065 1.034091 13 6 0 -3.029949 -0.451163 -0.476840 14 6 0 -0.800265 -2.502916 -0.946765 15 6 0 0.480489 -1.380389 0.864380 16 6 0 -3.962136 -0.902185 0.458136 17 6 0 -3.507679 -0.230938 -1.770219 18 6 0 2.651604 -0.963597 1.052158 19 6 0 -5.296488 -1.126431 0.164177 20 6 0 -4.838472 -0.441981 -2.116402 21 6 0 -3.143283 2.630338 1.400090 22 6 0 2.402600 -1.301769 2.359320 23 6 0 -5.711752 -0.886721 -1.136789 24 6 0 3.948690 -0.565150 0.487648 25 6 0 -2.694737 3.745789 -0.308727 26 6 0 5.110014 -0.509848 1.272873 27 6 0 4.036713 -0.229481 -0.871120 28 6 0 6.322533 -0.131842 0.722064 29 6 0 5.244361 0.150009 -1.433816 30 6 0 6.396702 0.200965 -0.638275 31 6 0 7.645477 0.591147 -1.211246 32 1 0 -1.524008 -2.012521 1.016882 33 1 0 -0.379414 1.029932 1.189514 34 1 0 -1.852717 0.390265 1.955072 35 1 0 -0.145884 -2.084449 -1.712906 36 1 0 -1.791241 -2.664068 -1.378766 37 1 0 -0.399210 -3.470719 -0.634992 38 1 0 -1.068369 1.252707 -1.303702 39 1 0 -2.801791 0.108836 -2.519672 40 1 0 -5.983358 -1.475494 0.925896 41 1 0 -5.196851 -0.267878 -3.124657 42 1 0 -3.555796 2.243152 2.321460 43 1 0 3.085081 -1.341439 3.196212 44 1 0 -2.716463 4.514511 -1.069108 45 1 0 5.073564 -0.764694 2.326770 46 1 0 3.139895 -0.270733 -1.478742 47 1 0 7.214267 -0.092882 1.338398 48 1 0 5.301327 0.407682 -2.486067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430569 0.000000 3 F 8.744702 4.675406 0.000000 4 O 4.595071 4.267119 6.292472 0.000000 5 N 5.055810 3.613518 6.179991 2.931815 0.000000 6 N 2.560021 5.332814 8.712131 3.122967 4.815566 7 N 5.912082 4.734323 6.521320 2.772883 1.349577 8 N 7.135957 4.963747 6.344659 4.780236 2.187868 9 N 9.345861 12.855700 15.789343 9.556298 11.125836 10 C 3.848716 2.893448 5.668604 1.404501 2.473939 11 C 2.830173 3.086876 6.363685 2.390147 3.835064 12 C 3.653825 2.961042 6.377563 2.405375 1.448173 13 C 5.007972 2.369500 4.135284 2.417636 2.906575 14 C 3.918454 4.078968 6.374923 2.818972 5.020911 15 C 1.746933 4.142382 7.832489 3.015970 4.302550 16 C 5.222103 1.350269 3.589127 3.734637 3.465663 17 C 6.248892 3.613314 3.610236 2.745195 3.649164 18 C 2.535308 6.254756 9.968649 4.388089 5.657640 19 C 6.530284 2.332526 2.343254 4.864674 4.503153 20 C 7.395818 4.108228 2.353443 4.133973 4.646678 21 C 5.937776 3.808897 6.070175 4.200031 1.340778 22 C 1.710428 6.002455 10.143827 5.124251 5.859773 23 C 7.489958 3.587885 1.339349 4.990835 4.982041 24 C 3.975776 7.636040 11.128796 5.189831 6.622862 25 C 7.053613 5.364592 6.576734 4.013791 2.088021 26 C 4.698071 8.708961 12.423366 6.535639 7.699239 27 C 4.973005 8.083977 11.083463 4.944688 6.771770 28 C 6.072586 9.988712 13.530168 7.465368 8.733304 29 C 6.289892 9.446853 12.305427 6.114114 7.924287 30 C 6.761257 10.325272 13.481429 7.288094 8.838272 31 C 8.185533 11.716905 14.742044 8.515697 10.081147 32 H 2.767228 2.329089 6.072302 3.303051 4.099011 33 H 3.256591 3.891589 7.434561 2.591228 2.072401 34 H 3.392954 2.308003 6.344578 3.353684 2.058712 35 H 4.383553 4.939790 6.928003 2.532625 5.191248 36 H 4.786770 3.886243 5.438056 3.107247 5.164727 37 H 3.830602 4.584627 7.059801 3.847744 5.932862 38 H 5.191923 4.597779 6.379242 0.976581 2.438878 39 H 6.457598 4.491153 4.495442 2.324322 3.846028 40 H 6.933678 2.569911 2.608277 5.837287 5.206708 41 H 8.351568 5.192122 2.596953 4.754456 5.441580 42 H 5.843649 3.436293 6.098902 4.874875 2.130429 43 H 2.445226 6.812801 11.103297 6.168624 6.683559 44 H 7.987954 6.365421 7.067462 4.607533 3.129265 45 H 4.428410 8.666805 12.651808 7.013062 7.895234 46 H 4.905298 7.481554 10.171296 4.051898 6.173006 47 H 6.770902 10.836262 14.517131 8.492517 9.609411 48 H 7.114111 9.936748 12.434220 6.290331 8.272130 6 7 8 9 10 6 N 0.000000 7 N 5.095166 0.000000 8 N 6.966893 2.252643 0.000000 9 N 7.608835 10.738297 12.739469 0.000000 10 C 3.231794 2.969050 4.488274 10.393241 0.000000 11 C 2.494552 4.447271 5.930062 10.046723 1.559945 12 C 3.589146 2.425794 3.605263 10.456631 1.545804 13 C 4.669997 3.409187 4.386752 11.831910 1.533404 14 C 3.018420 5.376609 7.010224 10.085084 2.550134 15 C 1.298476 4.884362 6.488894 8.867921 2.553636 16 C 5.520078 4.296414 4.661399 12.931014 2.574526 17 C 5.495851 3.687998 4.700277 12.223324 2.546933 18 C 1.376572 5.988992 7.757346 6.861709 4.436274 19 C 6.849447 5.215279 5.204178 14.225858 3.864172 20 C 6.830502 4.712999 5.236603 13.575011 3.842031 21 C 6.061168 2.196959 1.323656 12.320813 3.595104 22 C 2.314019 6.459264 7.932005 7.769449 4.804745 23 C 7.391512 5.363755 5.450986 14.495596 4.329256 24 C 2.453374 6.717330 8.618578 5.392282 5.550723 25 C 6.404650 1.322754 1.352589 11.785564 4.116886 26 C 3.743710 7.842105 9.627368 4.830638 6.819135 27 C 2.828659 6.601323 8.684934 4.831126 5.640383 28 C 4.877714 8.717936 10.571847 3.509256 7.924696 29 C 4.213769 7.615833 9.717659 3.509374 6.931859 30 C 5.070248 8.620683 10.617604 2.590961 7.978387 31 C 6.464515 9.759810 11.764056 1.162684 9.297861 32 H 3.327744 4.958999 6.082803 10.933897 2.142228 33 H 2.975693 2.731214 4.161865 9.485965 2.159915 34 H 4.070076 3.300897 3.916538 11.136695 2.193619 35 H 2.788860 5.287853 7.162229 9.302689 2.829123 36 H 4.056961 5.499324 6.959488 11.051039 2.764595 37 H 3.249689 6.381141 7.969534 10.117962 3.498893 38 H 3.790102 1.920707 4.050594 9.743675 1.932025 39 H 5.269198 3.536713 4.938787 11.522516 2.709385 40 H 7.581392 6.052103 5.759775 15.064894 4.726807 41 H 7.572042 5.288398 5.822168 13.983820 4.712080 42 H 6.412337 3.226025 2.152757 12.924764 4.004432 43 H 3.358086 7.318025 8.673999 7.740841 5.823851 44 H 7.107184 2.102388 2.149580 11.951675 4.950632 45 H 4.108532 8.202039 9.821828 5.631445 7.093190 46 H 2.446993 5.922867 8.084743 5.650210 4.884232 47 H 5.844445 9.635583 11.407966 3.492279 8.893218 48 H 4.842411 7.804074 9.969355 3.492704 7.274599 11 12 13 14 15 11 C 0.000000 12 C 2.543915 0.000000 13 C 2.524067 2.526545 0.000000 14 C 1.529558 3.901886 3.066269 0.000000 15 C 1.504696 2.906591 3.871112 2.486090 0.000000 16 C 3.154837 3.098836 1.395197 3.812284 4.486718 17 C 3.570824 3.635094 1.396264 3.629056 4.916080 18 C 3.672446 4.451310 5.905969 4.275581 2.218719 19 C 4.435335 4.400232 2.450325 4.831658 5.824796 20 C 4.744708 4.799852 2.441107 4.682159 6.169037 21 C 4.896371 2.530852 3.609898 6.111281 5.431818 22 C 3.910829 4.571886 6.187077 4.757236 2.436295 23 C 5.069695 5.082452 2.795945 5.174060 6.526273 24 C 4.938690 5.581604 7.045894 5.325885 3.582591 25 C 5.634112 3.475065 4.213672 6.560673 6.142959 26 C 6.169149 6.679891 8.326100 6.620462 4.728341 27 C 5.219304 5.885472 7.081124 5.345146 4.121077 28 C 7.360713 7.820516 9.434419 7.690334 5.975667 29 C 6.581732 7.151281 8.351132 6.619119 5.506205 30 C 7.542755 8.031696 9.450560 7.694315 6.305571 31 C 8.916931 9.357443 10.751301 8.998541 7.715713 32 H 1.094319 2.812009 2.633800 2.149465 2.107334 33 H 2.798774 1.093058 3.463483 4.149917 2.579689 34 H 2.762937 1.089941 2.829854 4.230698 3.125488 35 H 2.165423 4.185675 3.537416 1.091009 2.744167 36 H 2.170592 4.234888 2.691619 1.092990 3.440973 37 H 2.162925 4.699337 4.007932 1.093020 2.718726 38 H 3.220135 2.409833 2.726659 3.782061 3.746029 39 H 3.762750 3.868983 2.130450 3.647107 4.943982 40 H 5.144825 5.084994 3.426303 5.605970 6.464840 41 H 5.629565 5.707337 3.426367 5.391527 7.027253 42 H 5.086762 2.870220 3.919992 6.387441 5.616470 43 H 4.944735 5.449265 7.188706 5.797344 3.496120 44 H 6.481053 4.458073 5.010686 7.275374 6.979164 45 H 6.356934 6.818405 8.580528 6.945453 4.859424 46 H 4.566131 5.328937 6.253266 4.559661 3.714027 47 H 8.300353 8.701578 10.409966 8.675422 6.872126 48 H 7.044688 7.611739 8.613057 6.933286 6.137033 16 17 18 19 20 16 C 0.000000 17 C 2.371217 0.000000 18 C 6.640647 6.814644 0.000000 19 C 1.384628 2.782739 7.999200 0.000000 20 C 2.758260 1.391183 8.149423 2.424725 0.000000 21 C 3.746534 4.286087 6.827748 4.503009 4.967748 22 C 6.654625 7.289113 1.372966 8.007831 8.555959 23 C 2.367526 2.385209 8.645410 1.386513 1.385660 24 C 7.918057 7.797890 1.469647 9.267847 9.165722 25 C 4.878323 4.314069 7.253530 5.543580 5.039911 26 C 9.117107 9.143459 2.509658 10.483543 10.510193 27 C 8.136403 7.597779 2.481220 9.433187 8.964641 28 C 10.316856 10.141714 3.778426 11.674850 11.520465 29 C 9.457599 8.766784 3.760661 10.737429 10.123235 30 C 10.474951 9.978207 4.270776 11.795619 11.350215 31 C 11.821741 11.197373 5.699035 13.127694 12.559285 32 H 2.736697 3.857062 4.305488 3.967854 4.823872 33 H 4.135684 4.487299 3.630441 5.466153 5.742717 34 H 2.891521 4.123419 4.789270 4.167401 5.117056 35 H 4.546972 3.839330 4.089967 5.565067 4.988075 36 H 3.345329 3.003251 5.342271 4.126955 3.842837 37 H 4.526228 4.631145 4.294136 5.487959 5.574485 38 H 4.015161 2.892935 4.929532 5.068724 4.212615 39 H 3.352000 1.084161 6.606633 3.866840 2.148045 40 H 2.152399 3.866127 8.651043 1.083443 3.410937 41 H 3.842300 2.165448 8.917850 3.400510 1.084124 42 H 3.678347 4.781765 7.101140 4.363252 5.343202 43 H 7.573194 8.328453 2.219827 8.915726 9.582045 44 H 5.764094 4.861776 7.957738 6.324378 5.492409 45 H 9.227924 9.524072 2.744101 10.599323 10.867124 46 H 7.388442 6.654080 2.669072 8.637359 8.005640 47 H 11.240187 11.164348 4.653812 12.608172 12.542967 48 H 9.807947 8.861087 4.628226 11.031364 10.182048 21 22 23 24 25 21 C 0.000000 22 C 6.865741 0.000000 23 C 5.040088 8.845210 0.000000 24 C 7.831971 2.536958 9.801343 0.000000 25 C 2.089373 7.653702 5.590010 7.959493 0.000000 26 C 8.831414 3.022846 11.093202 1.402965 9.029178 27 C 8.055390 3.775695 9.774207 1.402381 7.837824 28 C 9.883878 4.406270 12.200377 2.424426 9.869636 29 C 9.194326 4.956929 11.009062 2.425333 8.787761 30 C 10.053264 5.215039 12.167425 2.801321 9.763640 31 C 11.286041 6.619655 13.438944 4.229598 10.848334 32 H 4.932042 4.210173 4.841789 5.685543 6.023784 33 H 3.200721 3.813775 6.125281 4.665768 3.870572 34 H 2.644143 4.597186 5.107098 6.059907 4.134407 35 H 6.395652 4.867277 5.722355 4.890424 6.516138 36 H 6.130317 5.780782 4.311371 6.390286 6.561063 37 H 6.992453 4.639007 5.928908 5.348540 7.579834 38 H 3.676088 5.656032 5.115273 5.628891 3.138552 39 H 4.673235 7.271867 3.372147 7.420729 4.257601 40 H 5.014852 8.509358 2.162196 9.983304 6.292941 41 H 5.752402 9.428392 2.144693 9.837582 5.504503 42 H 1.081204 6.933281 5.138457 8.219899 3.149162 43 H 7.602209 1.080621 9.816615 2.946992 8.459952 44 H 3.135159 8.472782 6.176540 8.523538 1.081474 45 H 8.938767 2.724621 11.328468 2.165071 9.361454 46 H 7.495480 4.041950 8.879641 2.146513 7.179437 47 H 10.709742 5.065158 13.184790 3.407463 10.753454 48 H 9.557921 5.899374 11.170673 3.408667 8.934249 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384371 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411080 2.410197 1.402421 1.401204 0.000000 31 C 3.716398 3.716489 2.451648 2.451428 1.428278 32 H 6.806894 6.137215 8.074162 7.516201 8.389083 33 H 5.701903 5.033341 6.817942 6.267613 7.067090 34 H 7.053739 6.561771 8.284179 7.868342 8.649521 35 H 6.246496 4.652272 7.182074 5.841698 7.013087 36 H 7.700596 6.336400 8.755512 7.577714 8.706271 37 H 6.538980 5.498981 7.627027 6.752606 7.724357 38 H 6.922265 5.333467 7.787563 6.409636 7.568107 39 H 8.795614 7.042536 9.686076 8.119195 9.389378 40 H 11.140726 10.255908 12.380707 11.587587 12.590593 41 H 11.208402 9.504662 12.145451 10.585484 11.866439 42 H 9.152858 8.599575 10.284943 9.794188 10.582192 43 H 2.913954 4.322643 4.250368 5.322036 5.296143 44 H 9.590767 8.255304 10.319900 9.086067 10.091684 45 H 1.084885 3.404118 2.129673 3.873998 3.387431 46 H 3.392629 1.084061 3.871954 2.146583 3.396421 47 H 2.146167 3.872657 1.084700 3.409500 2.159165 48 H 3.874028 2.147854 3.409700 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788928 0.000000 33 H 8.387793 3.255214 0.000000 34 H 10.014071 2.600313 1.779290 0.000000 35 H 8.253229 3.058782 4.263561 4.742526 0.000000 36 H 9.983794 2.497009 4.715395 4.521858 1.776177 37 H 9.030383 2.473904 4.856447 4.871172 1.774209 38 H 8.739412 4.031679 2.596231 3.461014 3.486408 39 H 10.539925 4.317418 4.524863 4.582933 3.537684 40 H 13.949320 4.492491 6.144171 4.647844 6.435076 41 H 13.012473 5.803955 6.595762 6.117191 5.550246 42 H 11.860761 4.892938 3.583658 2.543209 6.828744 43 H 6.630067 5.142327 4.653275 5.377832 5.923735 44 H 11.080740 6.955247 4.765025 5.186630 7.111162 45 H 4.579367 6.841114 5.852266 7.031747 6.730779 46 H 4.595069 5.569018 4.604005 6.095423 3.760418 47 H 2.674794 8.952420 7.677687 9.100765 8.212711 48 H 2.674672 8.044454 6.794698 8.420473 6.039918 36 37 38 39 40 36 H 0.000000 37 H 1.772466 0.000000 38 H 3.983629 4.817230 0.000000 39 H 3.164154 4.705064 2.406611 0.000000 40 H 4.929302 6.131884 6.047421 4.950193 0.000000 41 H 4.515311 6.282832 4.761556 2.498846 4.299291 42 H 6.394226 7.166099 4.506670 5.344192 4.654996 43 H 6.816031 5.599307 6.650561 8.332459 9.349272 44 H 7.244579 8.325985 3.662050 4.639115 7.108643 45 H 8.028958 6.785710 7.414417 9.288287 11.167955 46 H 5.482167 4.845317 4.478950 6.044107 9.511439 47 H 9.751571 8.559736 8.797349 10.735306 13.276260 48 H 7.808091 7.138949 6.533382 8.108696 11.938675 41 42 43 44 45 41 H 0.000000 42 H 6.217598 0.000000 43 H 10.473600 7.597087 0.000000 44 H 5.766182 4.166474 9.281326 0.000000 45 H 11.638140 9.138546 2.245580 10.004325 0.000000 46 H 8.497669 8.098977 4.796312 7.573855 4.297092 47 H 13.190349 11.064254 4.696865 11.209083 2.451697 48 H 10.539256 10.243529 6.345035 9.119143 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479262 4.305396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760716 0.0622957 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2662074509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000001 0.000010 -0.000001 Rot= 1.000000 0.000005 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2464 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 809 236. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000001690 -0.000009857 -0.000003695 2 9 0.000000219 -0.000002185 -0.000000899 3 9 0.000001174 0.000001452 0.000000400 4 8 -0.000000792 0.000002080 -0.000000139 5 7 0.000001035 -0.000001177 0.000002407 6 7 0.000001116 -0.000002626 -0.000002019 7 7 -0.000001429 -0.000001345 0.000001974 8 7 -0.000000732 -0.000002778 0.000003559 9 7 -0.000000135 0.000002260 -0.000000191 10 6 -0.000000326 -0.000000200 0.000001072 11 6 0.000000092 0.000000089 -0.000002133 12 6 -0.000000226 -0.000000019 0.000001250 13 6 0.000000630 0.000001230 -0.000001741 14 6 0.000000820 0.000000567 -0.000002484 15 6 -0.000001245 0.000004450 0.000000793 16 6 -0.000001111 -0.000001369 0.000000405 17 6 0.000000335 0.000001715 0.000001156 18 6 -0.000000081 -0.000003954 -0.000001945 19 6 0.000002126 -0.000000285 0.000000919 20 6 -0.000000562 0.000001819 0.000000704 21 6 -0.000000149 -0.000000858 0.000004208 22 6 -0.000000029 0.000003437 -0.000000823 23 6 -0.000001891 0.000000825 -0.000002262 24 6 0.000001137 -0.000001101 -0.000000458 25 6 0.000000559 0.000002258 0.000007254 26 6 -0.000001523 -0.000000714 -0.000001180 27 6 0.000000346 0.000001170 -0.000001865 28 6 0.000000675 -0.000000337 -0.000001554 29 6 -0.000000757 0.000001917 0.000000369 30 6 0.000000470 0.000000909 -0.000000682 31 6 -0.000000514 0.000002361 0.000000473 32 1 0.000000425 -0.000001671 -0.000001847 33 1 -0.000000053 -0.000001608 0.000001250 34 1 -0.000000022 -0.000002243 0.000000639 35 1 -0.000000132 0.000002120 -0.000002044 36 1 -0.000000009 0.000001676 -0.000002633 37 1 -0.000000120 0.000000568 -0.000003722 38 1 -0.000000642 0.000001071 0.000001388 39 1 0.000000055 0.000002846 0.000000651 40 1 -0.000000224 -0.000001522 -0.000001212 41 1 -0.000000470 0.000003182 0.000000501 42 1 0.000000059 -0.000002932 0.000003173 43 1 0.000000527 -0.000003023 -0.000001662 44 1 -0.000000256 0.000000819 0.000005429 45 1 0.000000668 -0.000002649 -0.000001411 46 1 -0.000000653 0.000001601 -0.000000143 47 1 0.000000197 -0.000001121 -0.000001091 48 1 -0.000000271 0.000003151 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009857 RMS 0.000001948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003607 RMS 0.000000630 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 DE= 2.37D-10 DEPred=-9.31D-10 R=-2.54D-01 Trust test=-2.54D-01 RLast= 4.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00143 0.00254 0.00354 0.00486 Eigenvalues --- 0.00526 0.00998 0.01213 0.01337 0.01497 Eigenvalues --- 0.01796 0.01820 0.01888 0.02038 0.02072 Eigenvalues --- 0.02097 0.02137 0.02152 0.02162 0.02182 Eigenvalues --- 0.02193 0.02204 0.02210 0.02216 0.02238 Eigenvalues --- 0.02251 0.02269 0.02277 0.02291 0.02470 Eigenvalues --- 0.02517 0.02884 0.03004 0.03845 0.04052 Eigenvalues --- 0.04830 0.04957 0.05334 0.05582 0.05650 Eigenvalues --- 0.05731 0.05784 0.05948 0.06254 0.07109 Eigenvalues --- 0.07279 0.08253 0.08853 0.09283 0.12241 Eigenvalues --- 0.13422 0.14660 0.15188 0.15501 0.15848 Eigenvalues --- 0.15972 0.15994 0.16004 0.16009 0.16013 Eigenvalues --- 0.16031 0.16042 0.16096 0.16439 0.16885 Eigenvalues --- 0.17857 0.18849 0.19407 0.21321 0.21901 Eigenvalues --- 0.22486 0.22749 0.23116 0.23458 0.23733 Eigenvalues --- 0.24092 0.24209 0.24585 0.24893 0.24994 Eigenvalues --- 0.25040 0.25276 0.25850 0.26258 0.26747 Eigenvalues --- 0.27788 0.28394 0.29273 0.29879 0.30954 Eigenvalues --- 0.32244 0.33194 0.33681 0.34424 0.34454 Eigenvalues --- 0.34516 0.34545 0.34780 0.35018 0.35258 Eigenvalues --- 0.35298 0.35400 0.35431 0.35462 0.35518 Eigenvalues --- 0.35566 0.35614 0.35866 0.36065 0.36273 Eigenvalues --- 0.36920 0.41116 0.41653 0.42527 0.42804 Eigenvalues --- 0.43024 0.43413 0.44807 0.45612 0.46200 Eigenvalues --- 0.46502 0.47005 0.47490 0.47643 0.48035 Eigenvalues --- 0.48097 0.48829 0.49311 0.50419 0.52384 Eigenvalues --- 0.53120 0.54371 0.56006 0.56984 0.61277 Eigenvalues --- 0.63426 0.64784 1.26969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.74799347D-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: 0.52622 0.47378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30123 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65412 0.00000 -0.00000 0.00000 0.00000 2.65412 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45376 0.00000 -0.00000 0.00000 0.00000 2.45376 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63856 -0.00000 -0.00000 -0.00000 -0.00000 2.63856 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61657 -0.00000 -0.00000 -0.00000 -0.00000 2.61657 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09779 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79357 -0.00000 -0.00000 0.00000 0.00000 1.79357 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00001 -0.00001 0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 -0.00001 0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00001 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96973 0.00000 0.00001 0.00000 0.00001 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92048 -0.00000 -0.00001 0.00000 -0.00001 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89312 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00001 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00001 -0.00001 -0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93062 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.802336D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699212 2.560507 2 9 0 -3.564197 -1.141128 1.726123 3 9 0 -6.997830 -1.095850 -1.446814 4 8 0 -0.865132 0.299095 -1.248622 5 7 0 -2.138670 2.031012 0.744896 6 7 0 1.551830 -1.018691 0.226075 7 7 0 -1.836886 2.740391 -0.362835 8 7 0 -3.519349 3.728113 0.763276 9 7 0 8.662026 0.908804 -1.677653 10 6 0 -1.555348 -0.206459 -0.134781 11 6 0 -0.883257 -1.559379 0.254230 12 6 0 -1.436213 0.798075 1.034076 13 6 0 -3.029948 -0.451155 -0.476840 14 6 0 -0.800271 -2.502917 -0.946770 15 6 0 0.480488 -1.380406 0.864377 16 6 0 -3.962135 -0.902162 0.458145 17 6 0 -3.507679 -0.230948 -1.770221 18 6 0 2.651605 -0.963633 1.052156 19 6 0 -5.296488 -1.126406 0.164192 20 6 0 -4.838473 -0.441991 -2.116399 21 6 0 -3.143240 2.630364 1.400107 22 6 0 2.402604 -1.301827 2.359312 23 6 0 -5.711753 -0.886713 -1.136779 24 6 0 3.948688 -0.565168 0.487652 25 6 0 -2.694745 3.745792 -0.308737 26 6 0 5.110005 -0.509829 1.272886 27 6 0 4.036714 -0.229517 -0.871121 28 6 0 6.322520 -0.131802 0.722080 29 6 0 5.244357 0.149996 -1.433811 30 6 0 6.396691 0.200991 -0.638262 31 6 0 7.645460 0.591203 -1.211224 32 1 0 -1.524017 -2.012516 1.016875 33 1 0 -0.379396 1.029938 1.189486 34 1 0 -1.852693 0.390281 1.955064 35 1 0 -0.145868 -2.084463 -1.712899 36 1 0 -1.791244 -2.664044 -1.378787 37 1 0 -0.399244 -3.470730 -0.634990 38 1 0 -1.068398 1.252696 -1.303737 39 1 0 -2.801789 0.108812 -2.519680 40 1 0 -5.983360 -1.475456 0.925913 41 1 0 -5.196853 -0.267903 -3.124656 42 1 0 -3.555723 2.243194 2.321497 43 1 0 3.085088 -1.341518 3.196201 44 1 0 -2.716493 4.514503 -1.069130 45 1 0 5.073554 -0.764664 2.326786 46 1 0 3.139899 -0.270799 -1.478746 47 1 0 7.214248 -0.092814 1.338420 48 1 0 5.301325 0.407658 -2.486065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595126 4.267119 6.292466 0.000000 5 N 5.055917 3.613503 6.179991 2.931817 0.000000 6 N 2.560021 5.332810 8.712129 3.122979 4.815564 7 N 5.912201 4.734293 6.521280 2.772878 1.349577 8 N 7.136062 4.963728 6.344678 4.780248 2.187868 9 N 9.345860 12.855677 15.789332 9.556283 11.125787 10 C 3.848765 2.893448 5.668602 1.404502 2.473939 11 C 2.830173 3.086882 6.363678 2.390150 3.835065 12 C 3.653923 2.961039 6.377566 2.405375 1.448173 13 C 5.008005 2.369500 4.135283 2.417633 2.906573 14 C 3.918413 4.078984 6.374921 2.818970 5.020911 15 C 1.746932 4.142383 7.832484 3.015988 4.302561 16 C 5.222129 1.350269 3.589126 3.734635 3.465654 17 C 6.248916 3.613314 3.610235 2.745189 3.649172 18 C 2.535307 6.254753 9.968647 4.388109 5.657654 19 C 6.530300 2.332526 2.343253 4.864670 4.503145 20 C 7.395834 4.108229 2.353443 4.133967 4.646686 21 C 5.937872 3.808890 6.070213 4.200043 1.340778 22 C 1.710429 6.002455 10.143824 5.124279 5.859806 23 C 7.489972 3.587886 1.339348 4.990830 4.982042 24 C 3.975775 7.636032 11.128793 5.189842 6.622859 25 C 7.053729 5.364568 6.576721 4.013800 2.088021 26 C 4.698072 8.708946 12.423358 6.535642 7.699216 27 C 4.973003 8.083970 11.083461 4.944697 6.771770 28 C 6.072588 9.988694 13.530159 7.465365 8.733270 29 C 6.289889 9.446841 12.305423 6.114113 7.924271 30 C 6.761257 10.325255 13.481421 7.288088 8.838240 31 C 8.185532 11.716885 14.742034 8.515685 10.081104 32 H 2.767222 2.329096 6.072287 3.303052 4.099011 33 H 3.256713 3.891589 7.434562 2.591225 2.072403 34 H 3.393043 2.308002 6.344587 3.353684 2.058710 35 H 4.383507 4.939811 6.928025 2.532635 5.191257 36 H 4.786742 3.886271 5.438051 3.107220 5.164715 37 H 3.830532 4.584630 7.059776 3.847749 5.932862 38 H 5.192017 4.597766 6.379208 0.976581 2.438884 39 H 6.457623 4.491153 4.495443 2.324314 3.846041 40 H 6.933693 2.569914 2.608272 5.837285 5.206700 41 H 8.351582 5.192123 2.596953 4.754450 5.441592 42 H 5.843729 3.436302 6.098974 4.874890 2.130430 43 H 2.445228 6.812803 11.103295 6.168655 6.683600 44 H 7.988074 6.365391 7.067429 4.607540 3.129264 45 H 4.428414 8.666791 12.651800 7.013067 7.895211 46 H 4.905290 7.481548 10.171297 4.051914 6.173023 47 H 6.770905 10.836243 14.517119 8.492512 9.609369 48 H 7.114108 9.936737 12.434218 6.290329 8.272116 6 7 8 9 10 6 N 0.000000 7 N 5.095185 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608831 10.738278 12.739409 0.000000 10 C 3.231794 2.969040 4.488281 10.393219 0.000000 11 C 2.494551 4.447269 5.930066 10.046718 1.559945 12 C 3.589137 2.425797 3.605262 10.456585 1.545804 13 C 4.669997 3.409158 4.386763 11.831893 1.533403 14 C 3.018421 5.376600 7.010233 10.085093 2.550134 15 C 1.298476 4.884387 6.488905 8.867918 2.553643 16 C 5.520076 4.296380 4.661395 12.930997 2.574527 17 C 5.495850 3.687972 4.700309 12.223310 2.546931 18 C 1.376571 5.989036 7.757358 6.861708 4.436281 19 C 6.849444 5.215239 5.204179 14.225842 3.864170 20 C 6.830501 4.712968 5.236638 13.575000 3.842030 21 C 6.061158 2.196959 1.323656 12.320742 3.595115 22 C 2.314019 6.459325 7.932034 7.769450 4.804759 23 C 7.391510 5.363718 5.451006 14.495584 4.329255 24 C 2.453373 6.717360 8.618574 5.392281 5.550722 25 C 6.404664 1.322755 1.352588 11.785529 4.116889 26 C 3.743710 7.842117 9.627336 4.830637 6.819126 27 C 2.828655 6.601355 8.684940 4.831126 5.640380 28 C 4.877712 8.717937 10.571803 3.509255 7.924682 29 C 4.213764 7.615848 9.717646 3.509375 6.931848 30 C 5.070245 8.620684 10.617567 2.590961 7.978372 31 C 6.464512 9.759798 11.764005 1.162684 9.297841 32 H 3.327744 4.958993 6.082803 10.933895 2.142227 33 H 2.975681 2.731232 4.161864 9.485909 2.159913 34 H 4.070059 3.300897 3.916532 11.136643 2.193619 35 H 2.788847 5.287858 7.162253 9.302682 2.829133 36 H 4.056958 5.499287 6.959487 11.051037 2.764583 37 H 3.249710 6.381137 7.969539 10.118008 3.498893 38 H 3.790135 1.920705 4.050604 9.743676 1.932023 39 H 5.269196 3.536697 4.938829 11.522502 2.709382 40 H 7.581391 6.052064 5.759768 15.064879 4.726808 41 H 7.572041 5.288371 5.822214 13.983812 4.712079 42 H 6.412314 3.226026 2.152757 12.924673 4.004448 43 H 3.358086 7.318097 8.674035 7.740842 5.823868 44 H 7.107206 2.102388 2.149581 11.951655 4.950631 45 H 4.108534 8.202051 9.821792 5.631444 7.093183 46 H 2.446982 5.922914 8.084772 5.650213 4.884232 47 H 5.844445 9.635577 11.407908 3.492276 8.893202 48 H 4.842406 7.804089 9.969349 3.492705 7.274589 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524064 2.526546 0.000000 14 C 1.529558 3.901887 3.066271 0.000000 15 C 1.504697 2.906599 3.871114 2.486086 0.000000 16 C 3.154838 3.098836 1.395198 3.812294 4.486718 17 C 3.570815 3.635099 1.396263 3.629045 4.916079 18 C 3.672445 4.451314 5.905972 4.275576 2.218719 19 C 4.435332 4.400233 2.450324 4.831664 5.824793 20 C 4.744699 4.799858 2.441107 4.682150 6.169035 21 C 4.896377 2.530850 3.609921 6.111293 5.431822 22 C 3.910830 4.571909 6.187085 4.757226 2.436295 23 C 5.069690 5.082457 2.795945 5.174058 6.526270 24 C 4.938688 5.581592 7.045893 5.325885 3.582590 25 C 5.634116 3.475067 4.213667 6.560677 6.142980 26 C 6.169150 6.679866 8.326092 6.620470 4.728341 27 C 5.219298 5.885461 7.081122 5.345137 4.121074 28 C 7.360712 7.820482 9.434407 7.690344 5.975667 29 C 6.581725 7.151257 8.351125 6.619115 5.506201 30 C 7.542751 8.031662 9.450548 7.694319 6.305569 31 C 8.916926 9.357401 10.751286 8.998549 7.715711 32 H 1.094319 2.812015 2.633792 2.149465 2.107334 33 H 2.798776 1.093058 3.463482 4.149914 2.579700 34 H 2.762936 1.089940 2.829859 4.230700 3.125486 35 H 2.165422 4.185677 3.537436 1.091009 2.744152 36 H 2.170591 4.234882 2.691611 1.092990 3.440970 37 H 2.162925 4.699339 4.007923 1.093020 2.718729 38 H 3.220140 2.409842 2.726636 3.782056 3.746064 39 H 3.762738 3.868987 2.130449 3.647087 4.943981 40 H 5.144827 5.084997 3.426303 5.605982 6.464839 41 H 5.629555 5.707344 3.426367 5.391513 7.027250 42 H 5.086770 2.870216 3.920032 6.387460 5.616464 43 H 4.944737 5.449294 7.188716 5.797332 3.496120 44 H 6.481055 4.458075 5.010671 7.275373 6.979189 45 H 6.356938 6.818380 8.580521 6.945467 4.859427 46 H 4.566118 5.328937 6.253267 4.559637 3.714017 47 H 8.300354 8.701539 10.409953 8.675436 6.872127 48 H 7.044680 7.611717 8.613051 6.933278 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814647 0.000000 19 C 1.384627 2.782739 7.999197 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746548 4.286129 6.827746 4.503031 4.967796 22 C 6.654628 7.289120 1.372965 8.007830 8.555963 23 C 2.367527 2.385209 8.645410 1.386514 1.385659 24 C 7.918053 7.797891 1.469647 9.267842 9.165722 25 C 4.878305 4.314077 7.253563 5.543558 5.039915 26 C 9.117096 9.143453 2.509659 10.483532 10.510189 27 C 8.136399 7.597779 2.481219 9.433183 8.964643 28 C 10.316842 10.141706 3.778426 11.674836 11.520458 29 C 9.457591 8.766779 3.760660 10.737421 10.123232 30 C 10.474938 9.978198 4.270776 11.795606 11.350208 31 C 11.821725 11.197362 5.699034 13.127679 12.559276 32 H 2.736693 3.857046 4.305487 3.967845 4.823855 33 H 4.135685 4.487299 3.630448 5.466154 5.742719 34 H 2.891525 4.123426 4.789262 4.167407 5.117066 35 H 4.546995 3.839346 4.089945 5.565090 4.988093 36 H 3.345343 3.003220 5.342264 4.126966 3.842812 37 H 4.526221 4.631123 4.294145 5.487945 5.574459 38 H 4.015141 2.892905 4.929581 5.068696 4.212582 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152400 3.866127 8.651042 1.083443 3.410935 41 H 3.842301 2.165449 8.917853 3.400511 1.084124 42 H 3.678384 4.781824 7.101119 4.363305 5.343275 43 H 7.573198 8.328462 2.219827 8.915725 9.582050 44 H 5.764065 4.861770 7.957783 6.324343 5.492395 45 H 9.227914 9.524068 2.744104 10.599313 10.867120 46 H 7.388441 6.654085 2.669066 8.637357 8.005644 47 H 11.240172 11.164338 4.653813 12.608157 12.542957 48 H 9.807940 8.861083 4.628225 11.031357 10.182046 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040127 8.845211 0.000000 24 C 7.831951 2.536958 9.801342 0.000000 25 C 2.089372 7.653752 5.589999 7.959512 0.000000 26 C 8.831367 3.022847 11.093195 1.402965 9.029173 27 C 8.055380 3.775694 9.774206 1.402381 7.837851 28 C 9.883819 4.406271 12.200367 2.424425 9.869619 29 C 9.194297 4.956928 11.009057 2.425332 8.787768 30 C 10.053212 5.215040 12.167417 2.801320 9.763627 31 C 11.285977 6.619655 13.438933 4.229597 10.848307 32 H 4.932047 4.210174 4.841776 5.685542 6.023784 33 H 3.200712 3.813810 6.125283 4.665753 3.870579 34 H 2.644137 4.597195 5.107107 6.059885 4.134405 35 H 6.395674 4.867251 5.722377 4.890406 6.516159 36 H 6.130327 5.780776 4.311365 6.390281 6.561046 37 H 6.992459 4.639002 5.928886 5.348563 7.579839 38 H 3.676100 5.656092 5.115241 5.628931 3.138560 39 H 4.673280 7.271875 3.372147 7.420731 4.257623 40 H 5.014868 8.509358 2.162195 9.983300 6.292915 41 H 5.752457 9.428396 2.144692 9.837584 5.504515 42 H 1.081204 6.933272 5.138526 8.219858 3.149161 43 H 7.602228 1.080621 9.816617 2.946992 8.460011 44 H 3.135159 8.472842 6.176512 8.523571 1.081474 45 H 8.938716 2.724624 11.328461 2.165071 9.361446 46 H 7.495491 4.041944 8.879642 2.146512 7.179485 47 H 10.709671 5.065161 13.184778 3.407463 10.753426 48 H 9.557899 5.899373 11.170670 3.408667 8.934262 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384371 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451429 1.428277 32 H 6.806897 6.137210 8.074164 7.516196 8.389082 33 H 5.701873 5.033325 6.817901 6.267581 7.067048 34 H 7.053703 6.561752 8.284137 7.868312 8.649480 35 H 6.246485 4.652248 7.182064 5.841680 7.013075 36 H 7.700600 6.336382 8.755515 7.577699 8.706266 37 H 6.539017 5.498995 7.627069 6.752629 7.724395 38 H 6.922293 5.333506 7.787582 6.409660 7.568123 39 H 8.795610 7.042538 9.686068 8.119192 9.389370 40 H 11.140717 10.255905 12.380696 11.587580 12.590583 41 H 11.208399 9.504665 12.145446 10.585483 11.866435 42 H 9.152789 8.599547 10.284863 9.794142 10.582121 43 H 2.913955 4.322643 4.250370 5.322036 5.296145 44 H 9.590777 8.255346 10.319899 9.086090 10.091687 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392628 1.084062 3.871954 2.146585 3.396423 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409700 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387741 3.255223 0.000000 34 H 10.014023 2.600319 1.779291 0.000000 35 H 8.253221 3.058780 4.263552 4.742527 0.000000 36 H 9.983791 2.497017 4.715384 4.521862 1.776177 37 H 9.030427 2.473896 4.856452 4.871170 1.774211 38 H 8.739419 4.031680 2.596249 3.461020 3.486418 39 H 10.539913 4.317401 4.524862 4.582940 3.537693 40 H 13.949307 4.492488 6.144175 4.647852 6.435102 41 H 13.012466 5.803937 6.595764 6.117202 5.550261 42 H 11.860678 4.892947 3.583642 2.543200 6.828769 43 H 6.630068 5.142329 4.653317 5.377847 5.923707 44 H 11.080728 6.955242 4.765035 5.186627 7.111182 45 H 4.579366 6.841121 5.852239 7.031712 6.730772 46 H 4.595072 5.569005 4.604000 6.095413 3.760382 47 H 2.674791 8.952425 7.677641 9.100717 8.212705 48 H 2.674673 8.044447 6.794667 8.420446 6.039898 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983590 4.817234 0.000000 39 H 3.164106 4.705039 2.406581 0.000000 40 H 4.929323 6.131875 6.047396 4.950192 0.000000 41 H 4.515277 6.282801 4.761524 2.498848 4.299289 42 H 6.394253 7.166108 4.506683 5.344249 4.655044 43 H 6.816025 5.599298 6.650627 8.332471 9.349272 44 H 7.244550 8.325987 3.662054 4.639126 7.108602 45 H 8.028970 6.785752 7.414446 9.288284 11.167946 46 H 5.482133 4.845309 4.478999 6.044114 9.511438 47 H 9.751580 8.559785 8.797364 10.735296 13.276246 48 H 7.808069 7.138968 6.533403 8.108693 11.938669 41 42 43 44 45 41 H 0.000000 42 H 6.217676 0.000000 43 H 10.473606 7.597081 0.000000 44 H 5.766175 4.166474 9.281399 0.000000 45 H 11.638138 9.138471 2.245582 10.004333 0.000000 46 H 8.497674 8.098973 4.796308 7.573917 4.297091 47 H 13.190342 11.064160 4.696869 11.209071 2.451697 48 H 10.539256 10.243492 6.345035 9.119171 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479265 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2644870776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000001 -0.000007 0.000001 Rot= 1.000000 -0.000003 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2508 965. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000328 -0.000002722 -0.000001993 2 9 0.000000260 -0.000002144 -0.000000837 3 9 0.000000335 0.000001300 0.000000019 4 8 -0.000000401 0.000001531 0.000000175 5 7 0.000000004 -0.000000778 0.000002487 6 7 0.000000094 0.000000028 -0.000001376 7 7 0.000000071 0.000000185 0.000003430 8 7 0.000000477 -0.000001112 0.000005148 9 7 -0.000000163 0.000002394 -0.000000089 10 6 -0.000000136 -0.000000165 0.000000741 11 6 0.000000293 -0.000000429 -0.000001845 12 6 0.000000017 -0.000000936 0.000001078 13 6 0.000000143 0.000000629 -0.000000705 14 6 0.000000266 0.000000844 -0.000002772 15 6 -0.000000092 -0.000001224 -0.000001094 16 6 -0.000000366 -0.000001068 -0.000000082 17 6 0.000000030 0.000001806 0.000000759 18 6 -0.000000009 -0.000001050 -0.000001257 19 6 0.000000938 -0.000000426 0.000000070 20 6 -0.000000464 0.000001975 0.000000420 21 6 -0.000000486 -0.000001895 0.000003497 22 6 0.000000798 -0.000002428 -0.000002008 23 6 -0.000000726 0.000000866 -0.000000983 24 6 0.000000493 -0.000000444 -0.000000555 25 6 -0.000000904 0.000000056 0.000004945 26 6 -0.000000812 -0.000001168 -0.000001229 27 6 0.000000160 0.000001330 -0.000001212 28 6 0.000000416 -0.000000288 -0.000001349 29 6 -0.000000425 0.000001898 -0.000000161 30 6 0.000000210 0.000001049 -0.000000478 31 6 -0.000000379 0.000002021 0.000000040 32 1 0.000000363 -0.000001445 -0.000001900 33 1 0.000000109 -0.000001516 0.000001387 34 1 0.000000176 -0.000002371 0.000000712 35 1 -0.000000148 0.000001949 -0.000002144 36 1 0.000000013 0.000001483 -0.000002729 37 1 0.000000044 0.000000610 -0.000003780 38 1 -0.000000248 0.000001366 0.000001528 39 1 -0.000000186 0.000002774 0.000000623 40 1 0.000000030 -0.000001494 -0.000000993 41 1 -0.000000407 0.000003219 0.000000497 42 1 0.000000094 -0.000002936 0.000003091 43 1 0.000000491 -0.000003596 -0.000001790 44 1 -0.000000313 0.000000990 0.000005567 45 1 0.000000505 -0.000002477 -0.000001388 46 1 -0.000000339 0.000001786 -0.000000382 47 1 0.000000151 -0.000001122 -0.000000990 48 1 -0.000000304 0.000003148 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005567 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000147 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 40 DE= -7.35D-10 DEPred=-7.80D-10 R= 9.42D-01 Trust test= 9.42D-01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00172 0.00279 0.00340 0.00483 Eigenvalues --- 0.00544 0.01000 0.01229 0.01335 0.01496 Eigenvalues --- 0.01794 0.01836 0.01879 0.02032 0.02068 Eigenvalues --- 0.02092 0.02137 0.02155 0.02160 0.02180 Eigenvalues --- 0.02191 0.02207 0.02210 0.02211 0.02238 Eigenvalues --- 0.02253 0.02269 0.02277 0.02293 0.02472 Eigenvalues --- 0.02518 0.02879 0.03053 0.03848 0.04542 Eigenvalues --- 0.04832 0.04938 0.05214 0.05577 0.05660 Eigenvalues --- 0.05671 0.05783 0.05893 0.06393 0.07151 Eigenvalues --- 0.07208 0.08260 0.08844 0.09308 0.12266 Eigenvalues --- 0.13259 0.14594 0.15071 0.15459 0.15816 Eigenvalues --- 0.15953 0.15993 0.16004 0.16009 0.16016 Eigenvalues --- 0.16030 0.16038 0.16098 0.16448 0.16878 Eigenvalues --- 0.17929 0.18857 0.19435 0.21345 0.21895 Eigenvalues --- 0.22482 0.22586 0.22878 0.23458 0.23569 Eigenvalues --- 0.24109 0.24178 0.24477 0.24870 0.24994 Eigenvalues --- 0.25037 0.25277 0.25818 0.26301 0.26691 Eigenvalues --- 0.27691 0.28379 0.29330 0.29859 0.30962 Eigenvalues --- 0.32234 0.33112 0.33675 0.34422 0.34453 Eigenvalues --- 0.34510 0.34539 0.34767 0.35008 0.35232 Eigenvalues --- 0.35295 0.35399 0.35425 0.35461 0.35516 Eigenvalues --- 0.35565 0.35613 0.35862 0.36062 0.36269 Eigenvalues --- 0.36957 0.41066 0.41645 0.42430 0.42746 Eigenvalues --- 0.43041 0.43368 0.44627 0.45514 0.46072 Eigenvalues --- 0.46508 0.46664 0.47445 0.47635 0.47954 Eigenvalues --- 0.48063 0.48802 0.49276 0.50472 0.52341 Eigenvalues --- 0.53146 0.54359 0.55960 0.56866 0.61186 Eigenvalues --- 0.63367 0.64880 1.26913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.65802726D-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= 5.99748437D-04 Quartic linear search produced a step of -0.01430. Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65412 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45376 0.00000 -0.00000 -0.00000 -0.00000 2.45376 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63856 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61657 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 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1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79357 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93169 A12 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 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D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.149231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751195 -1.699181 2.560532 2 9 0 -3.564210 -1.141126 1.726123 3 9 0 -6.997817 -1.095860 -1.446841 4 8 0 -0.865130 0.299091 -1.248614 5 7 0 -2.138685 2.031018 0.744888 6 7 0 1.551831 -1.018684 0.226092 7 7 0 -1.836894 2.740396 -0.362841 8 7 0 -3.519368 3.728115 0.763256 9 7 0 8.662018 0.908795 -1.677680 10 6 0 -1.555348 -0.206458 -0.134771 11 6 0 -0.883254 -1.559374 0.254252 12 6 0 -1.436224 0.798085 1.034079 13 6 0 -3.029944 -0.451159 -0.476839 14 6 0 -0.800259 -2.502921 -0.946739 15 6 0 0.480489 -1.380390 0.864401 16 6 0 -3.962138 -0.902165 0.458141 17 6 0 -3.507665 -0.230954 -1.770222 18 6 0 2.651610 -0.963624 1.052168 19 6 0 -5.296487 -1.126412 0.164177 20 6 0 -4.838457 -0.442000 -2.116411 21 6 0 -3.143264 2.630365 1.400090 22 6 0 2.402612 -1.301806 2.359328 23 6 0 -5.711743 -0.886722 -1.136798 24 6 0 3.948691 -0.565170 0.487655 25 6 0 -2.694757 3.745795 -0.308750 26 6 0 5.110026 -0.509902 1.272864 27 6 0 4.036695 -0.229453 -0.871103 28 6 0 6.322539 -0.131877 0.722050 29 6 0 5.244334 0.150060 -1.433801 30 6 0 6.396688 0.200986 -0.638276 31 6 0 7.645454 0.591198 -1.211245 32 1 0 -1.524012 -2.012510 1.016900 33 1 0 -0.379409 1.029952 1.189496 34 1 0 -1.852711 0.390296 1.955066 35 1 0 -0.145848 -2.084475 -1.712865 36 1 0 -1.791228 -2.664049 -1.378764 37 1 0 -0.399238 -3.470734 -0.634948 38 1 0 -1.068402 1.252690 -1.303740 39 1 0 -2.801770 0.108807 -2.519676 40 1 0 -5.983367 -1.475461 0.925892 41 1 0 -5.196829 -0.267914 -3.124671 42 1 0 -3.555754 2.243193 2.321475 43 1 0 3.085098 -1.341493 3.196215 44 1 0 -2.716499 4.514506 -1.069144 45 1 0 5.073597 -0.764797 2.326751 46 1 0 3.139864 -0.270684 -1.478707 47 1 0 7.214282 -0.092947 1.338370 48 1 0 5.301285 0.407774 -2.486043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430620 0.000000 3 F 8.744725 4.675404 0.000000 4 O 4.595127 4.267120 6.292458 0.000000 5 N 5.055923 3.613508 6.179984 2.931819 0.000000 6 N 2.560020 5.332819 8.712126 3.122978 4.815572 7 N 5.912205 4.734301 6.521277 2.772885 1.349577 8 N 7.136067 4.963731 6.344673 4.780252 2.187867 9 N 9.345861 12.855688 15.789312 9.556275 11.125799 10 C 3.848769 2.893450 5.668600 1.404503 2.473940 11 C 2.830176 3.086886 6.363682 2.390152 3.835068 12 C 3.653930 2.961045 6.377563 2.405376 1.448173 13 C 5.008013 2.369501 4.135282 2.417629 2.906572 14 C 3.918413 4.078983 6.374924 2.818973 5.020915 15 C 1.746932 4.142391 7.832487 3.015987 4.302564 16 C 5.222144 1.350269 3.589125 3.734633 3.465655 17 C 6.248921 3.613314 3.610235 2.745180 3.649165 18 C 2.535307 6.254769 9.968649 4.388110 5.657670 19 C 6.530317 2.332525 2.343253 4.864665 4.503144 20 C 7.395844 4.108229 2.353443 4.133958 4.646678 21 C 5.937879 3.808890 6.070202 4.200044 1.340778 22 C 1.710429 6.002478 10.143836 5.124281 5.859822 23 C 7.489987 3.587887 1.339347 4.990823 4.982037 24 C 3.975774 7.636047 11.128789 5.189841 6.622877 25 C 7.053732 5.364574 6.576717 4.013807 2.088021 26 C 4.698072 8.708976 12.423365 6.535657 7.699275 27 C 4.973000 8.083965 11.083438 4.944671 6.771741 28 C 6.072588 9.988721 13.530160 7.465375 8.733323 29 C 6.289888 9.446837 12.305395 6.114087 7.924245 30 C 6.761257 10.325267 13.481407 7.288082 8.838255 31 C 8.185533 11.716896 14.742016 8.515677 10.081116 32 H 2.767226 2.329102 6.072298 3.303055 4.099016 33 H 3.256712 3.891594 7.434559 2.591228 2.072404 34 H 3.393056 2.308007 6.344584 3.353684 2.058709 35 H 4.383499 4.939813 6.928031 2.532643 5.191265 36 H 4.786746 3.886268 5.438053 3.107216 5.164714 37 H 3.830534 4.584624 7.059776 3.847755 5.932865 38 H 5.192021 4.597769 6.379195 0.976581 2.438888 39 H 6.457623 4.491152 4.495443 2.324302 3.846031 40 H 6.933717 2.569916 2.608269 5.837282 5.206701 41 H 8.351590 5.192123 2.596954 4.754440 5.441582 42 H 5.843739 3.436296 6.098957 4.874888 2.130430 43 H 2.445227 6.812828 11.103309 6.168657 6.683617 44 H 7.988076 6.365398 7.067428 4.607548 3.129264 45 H 4.428418 8.666839 12.651823 7.013100 7.895308 46 H 4.905283 7.481525 10.171259 4.051859 6.172947 47 H 6.770906 10.836279 14.517128 8.492531 9.609445 48 H 7.114106 9.936722 12.434177 6.290287 8.272060 6 7 8 9 10 6 N 0.000000 7 N 5.095192 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608830 10.738283 12.739423 0.000000 10 C 3.231794 2.969046 4.488284 10.393216 0.000000 11 C 2.494549 4.447275 5.930069 10.046713 1.559946 12 C 3.589146 2.425797 3.605261 10.456596 1.545803 13 C 4.669995 3.409163 4.386764 11.831884 1.533402 14 C 3.018413 5.376609 7.010239 10.085077 2.550136 15 C 1.298476 4.884390 6.488907 8.867917 2.553643 16 C 5.520079 4.296385 4.661398 12.930995 2.574527 17 C 5.495843 3.687970 4.700306 12.223289 2.546928 18 C 1.376571 5.989047 7.757374 6.861708 4.436285 19 C 6.849445 5.215241 5.204179 14.225835 3.864169 20 C 6.830495 4.712965 5.236634 13.574975 3.842028 21 C 6.061167 2.196960 1.323656 12.320761 3.595113 22 C 2.314018 6.459335 7.932049 7.769450 4.804765 23 C 7.391508 5.363717 5.451003 14.495567 4.329254 24 C 2.453371 6.717373 8.618594 5.392282 5.550724 25 C 6.404672 1.322755 1.352588 11.785537 4.116895 26 C 3.743707 7.842172 9.627405 4.830638 6.819144 27 C 2.828653 6.601317 8.684905 4.831127 5.640360 28 C 4.877710 8.717986 10.571867 3.509255 7.924696 29 C 4.213762 7.615812 9.717614 3.509376 6.931830 30 C 5.070243 8.620692 10.617584 2.590961 7.978371 31 C 6.464511 9.759803 11.764019 1.162684 9.297839 32 H 3.327742 4.959001 6.082808 10.933892 2.142230 33 H 2.975692 2.731232 4.161863 9.485926 2.159913 34 H 4.070071 3.300896 3.916528 11.136661 2.193617 35 H 2.788831 5.287872 7.162264 9.302656 2.829138 36 H 4.056948 5.499292 6.959488 11.051014 2.764582 37 H 3.249708 6.381147 7.969542 10.118000 3.498894 38 H 3.790139 1.920714 4.050609 9.743674 1.932025 39 H 5.269185 3.536692 4.938824 11.522473 2.709378 40 H 7.581396 6.052068 5.759769 15.064879 4.726809 41 H 7.572032 5.288365 5.822207 13.983779 4.712076 42 H 6.412324 3.226026 2.152757 12.924699 4.004443 43 H 3.358086 7.318108 8.674052 7.740846 5.823874 44 H 7.107212 2.102387 2.149581 11.951657 4.950638 45 H 4.108536 8.202144 9.821905 5.631443 7.093219 46 H 2.446977 5.922827 8.084687 5.650217 4.884189 47 H 5.844443 9.635649 11.408002 3.492275 8.893225 48 H 4.842403 7.804019 9.969279 3.492707 7.274557 11 12 13 14 15 11 C 0.000000 12 C 2.543919 0.000000 13 C 2.524067 2.526544 0.000000 14 C 1.529558 3.901889 3.066273 0.000000 15 C 1.504697 2.906602 3.871116 2.486085 0.000000 16 C 3.154841 3.098838 1.395199 3.812294 4.486723 17 C 3.570817 3.635092 1.396263 3.629051 4.916078 18 C 3.672444 4.451330 5.905975 4.275566 2.218719 19 C 4.435335 4.400233 2.450324 4.831664 5.824798 20 C 4.744702 4.799853 2.441106 4.682154 6.169036 21 C 4.896377 2.530849 3.609916 6.111293 5.431824 22 C 3.910831 4.571925 6.187092 4.757219 2.436296 23 C 5.069693 5.082455 2.795945 5.174060 6.526274 24 C 4.938685 5.581609 7.045892 5.325870 3.582589 25 C 5.634122 3.475066 4.213671 6.560686 6.142983 26 C 6.169146 6.679913 8.326105 6.620440 4.728340 27 C 5.219292 5.885440 7.081101 5.345138 4.121071 28 C 7.360708 7.820524 9.434416 7.690315 5.975666 29 C 6.581718 7.151240 8.351103 6.619112 5.506199 30 C 7.542746 8.031676 9.450542 7.694303 6.305568 31 C 8.916921 9.357412 10.751278 8.998533 7.715710 32 H 1.094319 2.812018 2.633800 2.149465 2.107334 33 H 2.798777 1.093058 3.463480 4.149916 2.579702 34 H 2.762938 1.089940 2.829856 4.230701 3.125492 35 H 2.165421 4.185682 3.537442 1.091009 2.744146 36 H 2.170591 4.234881 2.691611 1.092990 3.440969 37 H 2.162925 4.699341 4.007923 1.093020 2.718732 38 H 3.220144 2.409846 2.726630 3.782058 3.746066 39 H 3.762739 3.868978 2.130448 3.647094 4.943977 40 H 5.144832 5.085000 3.426304 5.605982 6.464848 41 H 5.629558 5.707338 3.426366 5.391519 7.027250 42 H 5.086766 2.870215 3.920022 6.387455 5.616466 43 H 4.944738 5.449310 7.188724 5.797325 3.496120 44 H 6.481063 4.458074 5.010678 7.275385 6.979192 45 H 6.356939 6.818459 8.580552 6.945430 4.859430 46 H 4.566108 5.328878 6.253226 4.559653 3.714010 47 H 8.300350 8.701597 10.409970 8.675400 6.872126 48 H 7.044672 7.611677 8.613016 6.933285 6.137025 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640655 6.814643 0.000000 19 C 1.384626 2.782738 7.999205 0.000000 20 C 2.758261 1.391184 8.149422 2.424725 0.000000 21 C 3.746544 4.286119 6.827765 4.503024 4.967785 22 C 6.654642 7.289121 1.372965 8.007845 8.555968 23 C 2.367527 2.385208 8.645413 1.386515 1.385659 24 C 7.918059 7.797882 1.469647 9.267845 9.165713 25 C 4.878310 4.314076 7.253576 5.543560 5.039912 26 C 9.117116 9.143456 2.509658 10.483549 10.510191 27 C 8.136385 7.597749 2.481218 9.433167 8.964613 28 C 10.316858 10.141703 3.778426 11.674848 11.520453 29 C 9.457576 8.766746 3.760659 10.737403 10.123199 30 C 10.474939 9.978180 4.270776 11.795603 11.350189 31 C 11.821724 11.197341 5.699034 13.127673 12.559253 32 H 2.736702 3.857055 4.305487 3.967856 4.823866 33 H 4.135686 4.487293 3.630466 5.466154 5.742715 34 H 2.891526 4.123421 4.789282 4.167407 5.117062 35 H 4.546999 3.839355 4.089925 5.565093 4.988101 36 H 3.345341 3.003223 5.342254 4.126965 3.842815 37 H 4.526217 4.631127 4.294139 5.487941 5.574461 38 H 4.015138 2.892889 4.929589 5.068689 4.212567 39 H 3.352001 1.084161 6.606627 3.866839 2.148046 40 H 2.152400 3.866126 8.651055 1.083443 3.410934 41 H 3.842301 2.165449 8.917847 3.400510 1.084124 42 H 3.678375 4.781810 7.101140 4.363293 5.343260 43 H 7.573215 8.328465 2.219827 8.915744 9.582056 44 H 5.764073 4.861773 7.957792 6.324347 5.492397 45 H 9.227951 9.524088 2.744106 10.599346 10.867138 46 H 7.388408 6.654036 2.669061 8.637323 8.005599 47 H 11.240196 11.164343 4.653813 12.608177 12.542961 48 H 9.807913 8.861037 4.628224 11.031327 10.181999 21 22 23 24 25 21 C 0.000000 22 C 6.865774 0.000000 23 C 5.040118 8.845222 0.000000 24 C 7.831973 2.536957 9.801338 0.000000 25 C 2.089372 7.653763 5.589999 7.959528 0.000000 26 C 8.831436 3.022847 11.093203 1.402963 9.029236 27 C 8.055352 3.775692 9.774183 1.402381 7.837811 28 C 9.883883 4.406272 12.200371 2.424425 9.869676 29 C 9.194273 4.956927 11.009031 2.425332 8.787731 30 C 10.053233 5.215041 12.167405 2.801321 9.763638 31 C 11.285996 6.619656 13.438917 4.229598 10.848315 32 H 4.932048 4.210177 4.841787 5.685540 6.023792 33 H 3.200713 3.813823 6.125281 4.665774 3.870579 34 H 2.644133 4.597218 5.107105 6.059907 4.134402 35 H 6.395679 4.867235 5.722382 4.890381 6.516174 36 H 6.130322 5.780772 4.311366 6.390265 6.561051 37 H 6.992458 4.638998 5.928885 5.348554 7.579848 38 H 3.676103 5.656100 5.115229 5.628938 3.138567 39 H 4.673268 7.271870 3.372147 7.420715 4.257620 40 H 5.014864 8.509380 2.162194 9.983309 6.292918 41 H 5.752444 9.428397 2.144692 9.837571 5.504510 42 H 1.081204 6.933296 5.138513 8.219885 3.149161 43 H 7.602251 1.080621 9.816630 2.946993 8.460024 44 H 3.135160 8.472850 6.176514 8.523584 1.081474 45 H 8.938828 2.724629 11.328486 2.165072 9.361551 46 H 7.495415 4.041938 8.879603 2.146510 7.179394 47 H 10.709762 5.065162 13.184789 3.407462 10.753511 48 H 9.557842 5.899372 11.170630 3.408667 8.934185 26 27 28 29 30 26 C 0.000000 27 C 2.413977 0.000000 28 C 1.384372 2.787962 0.000000 29 C 2.789198 1.385298 2.426871 0.000000 30 C 2.411082 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806894 6.137207 8.074160 7.516192 8.389079 33 H 5.701929 5.033304 6.817951 6.267566 7.067066 34 H 7.053755 6.561739 8.284183 7.868302 8.649499 35 H 6.246445 4.652240 7.182024 5.841668 7.013048 36 H 7.700571 6.336376 8.755485 7.577689 8.706246 37 H 6.538980 5.499016 7.627036 6.752645 7.724386 38 H 6.922326 5.333474 7.787609 6.409630 7.568124 39 H 8.795605 7.042501 9.686058 8.119151 9.389344 40 H 11.140739 10.255895 12.380714 11.587568 12.590586 41 H 11.208396 9.504631 12.145435 10.585444 11.866409 42 H 9.152861 8.599525 10.284930 9.794124 10.582147 43 H 2.913959 4.322643 4.250375 5.322037 5.296148 44 H 9.590837 8.255301 10.319953 9.086045 10.091693 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392626 1.084062 3.871952 2.146587 3.396424 47 H 2.146168 3.872656 1.084700 3.409498 2.159163 48 H 3.874028 2.147854 3.409698 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387758 3.255223 0.000000 34 H 10.014041 2.600322 1.779291 0.000000 35 H 8.253195 3.058780 4.263556 4.742530 0.000000 36 H 9.983769 2.497021 4.715383 4.521861 1.776177 37 H 9.030419 2.473890 4.856456 4.871171 1.774211 38 H 8.739417 4.031685 2.596257 3.461023 3.486425 39 H 10.539885 4.317408 4.524853 4.582931 3.537704 40 H 13.949308 4.492500 6.144178 4.647856 6.435105 41 H 13.012436 5.803948 6.595758 6.117196 5.550270 42 H 11.860703 4.892944 3.583644 2.543195 6.828769 43 H 6.630071 5.142331 4.653330 5.377871 5.923690 44 H 11.080731 6.955252 4.765035 5.186625 7.111200 45 H 4.579365 6.841121 5.852329 7.031794 6.730725 46 H 4.595075 5.568998 4.603938 6.095366 3.760395 47 H 2.674790 8.952421 7.677709 9.100780 8.212657 48 H 2.674674 8.044442 6.794629 8.420416 6.039898 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983585 4.817239 0.000000 39 H 3.164112 4.705047 2.406560 0.000000 40 H 4.929322 6.131870 6.047392 4.950192 0.000000 41 H 4.515282 6.282806 4.761505 2.498849 4.299288 42 H 6.394244 7.166101 4.506685 5.344234 4.655035 43 H 6.816021 5.599293 6.650635 8.332466 9.349298 44 H 7.244559 8.325999 3.662062 4.639127 7.108607 45 H 8.028937 6.785697 7.414505 9.288296 11.167986 46 H 5.482139 4.845357 4.478927 6.044058 9.511410 47 H 9.751543 8.559738 8.797406 10.735293 13.276273 48 H 7.808066 7.139001 6.533348 8.108638 11.938645 41 42 43 44 45 41 H 0.000000 42 H 6.217660 0.000000 43 H 10.473609 7.597109 0.000000 44 H 5.766174 4.166474 9.281408 0.000000 45 H 11.638150 9.138585 2.245590 10.004436 0.000000 46 H 8.497626 8.098905 4.796304 7.573821 4.297090 47 H 13.190338 11.064255 4.696873 11.209155 2.451696 48 H 10.539203 10.243444 6.345036 9.119084 4.958805 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479268 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640601507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000001 0.000003 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2247 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2717 1892. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000093 -0.000002904 -0.000002010 2 9 0.000000462 -0.000002187 -0.000000833 3 9 0.000000005 0.000001138 -0.000000174 4 8 0.000000183 0.000001374 0.000000566 5 7 0.000000128 -0.000001462 0.000002331 6 7 0.000000398 0.000000189 -0.000001336 7 7 -0.000000188 0.000000203 0.000003611 8 7 -0.000000240 -0.000001223 0.000004670 9 7 -0.000000356 0.000002547 0.000000010 10 6 -0.000000080 0.000000009 -0.000000026 11 6 -0.000000073 0.000000097 -0.000001450 12 6 -0.000000005 -0.000001248 0.000001269 13 6 -0.000000124 0.000000163 -0.000000042 14 6 0.000000059 0.000000915 -0.000002769 15 6 0.000000295 -0.000001491 -0.000001242 16 6 -0.000000187 -0.000000889 -0.000000199 17 6 -0.000000367 0.000001744 0.000000099 18 6 -0.000000187 -0.000001239 -0.000001703 19 6 0.000000468 -0.000000553 -0.000000227 20 6 -0.000000311 0.000002100 0.000000279 21 6 0.000000138 -0.000001452 0.000003790 22 6 0.000000438 -0.000002707 -0.000001365 23 6 -0.000000366 0.000001046 -0.000000472 24 6 0.000000302 -0.000000178 -0.000000957 25 6 -0.000000348 0.000000227 0.000004865 26 6 0.000000726 -0.000001109 -0.000000794 27 6 0.000000093 0.000001293 -0.000001154 28 6 0.000000164 -0.000000433 -0.000000677 29 6 -0.000000681 0.000001852 -0.000000531 30 6 -0.000000191 0.000001153 -0.000000408 31 6 -0.000000143 0.000001668 -0.000000157 32 1 0.000000188 -0.000001047 -0.000002064 33 1 0.000000073 -0.000001344 0.000001363 34 1 0.000000258 -0.000002511 0.000000890 35 1 -0.000000069 0.000001956 -0.000002300 36 1 -0.000000026 0.000001468 -0.000002716 37 1 0.000000092 0.000000761 -0.000003798 38 1 -0.000000177 0.000001339 0.000001917 39 1 -0.000000429 0.000002600 0.000000663 40 1 0.000000118 -0.000001487 -0.000000801 41 1 -0.000000400 0.000003236 0.000000429 42 1 0.000000171 -0.000002927 0.000003130 43 1 0.000000522 -0.000003371 -0.000001909 44 1 -0.000000447 0.000001007 0.000005642 45 1 0.000000290 -0.000002354 -0.000001666 46 1 -0.000000121 0.000001913 -0.000000660 47 1 0.000000202 -0.000001057 -0.000000879 48 1 -0.000000349 0.000003174 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000132 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 41 DE= -2.68D-11 DEPred=-3.15D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00066 0.00166 0.00279 0.00324 0.00487 Eigenvalues --- 0.00542 0.01002 0.01238 0.01381 0.01500 Eigenvalues --- 0.01798 0.01843 0.01888 0.02020 0.02068 Eigenvalues --- 0.02094 0.02137 0.02156 0.02161 0.02181 Eigenvalues --- 0.02194 0.02207 0.02210 0.02210 0.02238 Eigenvalues --- 0.02253 0.02269 0.02277 0.02294 0.02474 Eigenvalues --- 0.02518 0.02889 0.03096 0.03847 0.04177 Eigenvalues --- 0.04837 0.04964 0.05299 0.05591 0.05656 Eigenvalues --- 0.05704 0.05780 0.05923 0.06383 0.07179 Eigenvalues --- 0.07361 0.08270 0.08845 0.09317 0.12276 Eigenvalues --- 0.13302 0.14469 0.15082 0.15428 0.15771 Eigenvalues --- 0.15954 0.15995 0.16005 0.16009 0.16017 Eigenvalues --- 0.16032 0.16042 0.16101 0.16447 0.16916 Eigenvalues --- 0.18006 0.18811 0.19496 0.21376 0.21903 Eigenvalues --- 0.22326 0.22493 0.22818 0.23461 0.23573 Eigenvalues --- 0.24108 0.24180 0.24573 0.24868 0.24990 Eigenvalues --- 0.25074 0.25292 0.25828 0.26376 0.26819 Eigenvalues --- 0.27628 0.28361 0.29430 0.29980 0.30954 Eigenvalues --- 0.32214 0.33031 0.33706 0.34424 0.34454 Eigenvalues --- 0.34513 0.34537 0.34758 0.35018 0.35201 Eigenvalues --- 0.35291 0.35398 0.35426 0.35462 0.35515 Eigenvalues --- 0.35570 0.35614 0.35859 0.36060 0.36266 Eigenvalues --- 0.37000 0.41018 0.41703 0.42420 0.42729 Eigenvalues --- 0.43111 0.43375 0.44428 0.45437 0.45917 Eigenvalues --- 0.46452 0.46519 0.47424 0.47645 0.47895 Eigenvalues --- 0.48102 0.48815 0.49258 0.50494 0.52362 Eigenvalues --- 0.53176 0.54379 0.55864 0.56826 0.61095 Eigenvalues --- 0.63469 0.65008 1.26893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.27576704D-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: 0.21992 0.78008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45376 0.00000 0.00000 0.00000 0.00000 2.45376 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 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-0.00000 0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 0.00000 -0.00772 D85 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 -0.00000 -0.00000 -0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12414 -0.00000 -0.00005 0.00000 -0.00005 -3.12419 D90 0.01763 -0.00000 -0.00005 0.00000 -0.00005 0.01758 D91 0.01583 -0.00000 -0.00005 -0.00000 -0.00005 0.01578 D92 -3.12558 -0.00000 -0.00005 -0.00000 -0.00005 -3.12563 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00125 D103 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14052 0.00000 -0.00001 0.00000 -0.00001 -3.14053 D105 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D106 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14043 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00001 -0.00000 0.00000 3.14025 D112 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.077621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751191 -1.699174 2.560523 2 9 0 -3.564205 -1.141139 1.726116 3 9 0 -6.997819 -1.095860 -1.446840 4 8 0 -0.865132 0.299105 -1.248613 5 7 0 -2.138691 2.031014 0.744902 6 7 0 1.551833 -1.018684 0.226082 7 7 0 -1.836905 2.740399 -0.362823 8 7 0 -3.519374 3.728111 0.763288 9 7 0 8.662033 0.908767 -1.677676 10 6 0 -1.555350 -0.206454 -0.134773 11 6 0 -0.883252 -1.559371 0.254239 12 6 0 -1.436227 0.798081 1.034084 13 6 0 -3.029946 -0.451156 -0.476842 14 6 0 -0.800257 -2.502909 -0.946759 15 6 0 0.480490 -1.380390 0.864389 16 6 0 -3.962137 -0.902171 0.458137 17 6 0 -3.507670 -0.230943 -1.770223 18 6 0 2.651610 -0.963620 1.052161 19 6 0 -5.296486 -1.126418 0.164174 20 6 0 -4.838462 -0.441990 -2.116410 21 6 0 -3.143266 2.630358 1.400113 22 6 0 2.402609 -1.301798 2.359321 23 6 0 -5.711745 -0.886721 -1.136798 24 6 0 3.948694 -0.565169 0.487651 25 6 0 -2.694768 3.745797 -0.308723 26 6 0 5.110014 -0.509842 1.272878 27 6 0 4.036716 -0.229517 -0.871122 28 6 0 6.322530 -0.131824 0.722066 29 6 0 5.244358 0.149988 -1.433818 30 6 0 6.396697 0.200972 -0.638275 31 6 0 7.645466 0.591175 -1.211243 32 1 0 -1.524010 -2.012513 1.016884 33 1 0 -0.379413 1.029949 1.189502 34 1 0 -1.852712 0.390283 1.955068 35 1 0 -0.145845 -2.084458 -1.712882 36 1 0 -1.791226 -2.664034 -1.378786 37 1 0 -0.399237 -3.470724 -0.634975 38 1 0 -1.068407 1.252704 -1.303731 39 1 0 -2.801777 0.108824 -2.519675 40 1 0 -5.983364 -1.475475 0.925888 41 1 0 -5.196836 -0.267898 -3.124668 42 1 0 -3.555751 2.243181 2.321499 43 1 0 3.085093 -1.341485 3.196210 44 1 0 -2.716514 4.514512 -1.069112 45 1 0 5.073570 -0.764681 2.326777 46 1 0 3.139896 -0.270791 -1.478740 47 1 0 7.214262 -0.092847 1.338400 48 1 0 5.301323 0.407650 -2.486072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430608 0.000000 3 F 8.744719 4.675404 0.000000 4 O 4.595120 4.267120 6.292461 0.000000 5 N 5.055907 3.613506 6.179984 2.931819 0.000000 6 N 2.560020 5.332817 8.712128 3.122981 4.815578 7 N 5.912191 4.734298 6.521273 2.772884 1.349577 8 N 7.136050 4.963733 6.344678 4.780254 2.187867 9 N 9.345860 12.855692 15.789325 9.556289 11.125824 10 C 3.848762 2.893449 5.668601 1.404503 2.473940 11 C 2.830176 3.086883 6.363681 2.390151 3.835067 12 C 3.653916 2.961043 6.377562 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906572 14 C 3.918419 4.078981 6.374923 2.818972 5.020914 15 C 1.746932 4.142388 7.832487 3.015987 4.302564 16 C 5.222135 1.350269 3.589125 3.734634 3.465654 17 C 6.248917 3.613314 3.610235 2.745184 3.649165 18 C 2.535307 6.254765 9.968649 4.388110 5.657669 19 C 6.530309 2.332525 2.343253 4.864666 4.503143 20 C 7.395839 4.108229 2.353443 4.133962 4.646679 21 C 5.937861 3.808893 6.070208 4.200046 1.340778 22 C 1.710429 6.002469 10.143831 5.124276 5.859811 23 C 7.489981 3.587887 1.339347 4.990826 4.982037 24 C 3.975775 7.636045 11.128793 5.189846 6.622884 25 C 7.053717 5.364573 6.576717 4.013808 2.088021 26 C 4.698071 8.708963 12.423361 6.535647 7.699248 27 C 4.973002 8.083978 11.083454 4.944699 6.771793 28 C 6.072588 9.988712 13.530159 7.465371 8.733307 29 C 6.289889 9.446850 12.305414 6.114115 7.924298 30 C 6.761257 10.325269 13.481417 7.288093 8.838274 31 C 8.185532 11.716899 14.742028 8.515691 10.081139 32 H 2.767226 2.329099 6.072296 3.303054 4.099014 33 H 3.256697 3.891592 7.434559 2.591228 2.072404 34 H 3.393040 2.308004 6.344582 3.353684 2.058709 35 H 4.383504 4.939812 6.928034 2.532645 5.191266 36 H 4.786751 3.886268 5.438052 3.107214 5.164712 37 H 3.830545 4.584620 7.059773 3.847755 5.932865 38 H 5.192011 4.597768 6.379197 0.976581 2.438888 39 H 6.457620 4.491152 4.495443 2.324306 3.846032 40 H 6.933708 2.569917 2.608268 5.837283 5.206700 41 H 8.351586 5.192123 2.596954 4.754444 5.441583 42 H 5.843719 3.436303 6.098967 4.874891 2.130430 43 H 2.445227 6.812818 11.103304 6.168651 6.683605 44 H 7.988061 6.365396 7.067427 4.607548 3.129264 45 H 4.428416 8.666814 12.651810 7.013076 7.895248 46 H 4.905286 7.481549 10.171284 4.051912 6.173036 47 H 6.770905 10.836263 14.517122 8.492518 9.609409 48 H 7.114107 9.936743 12.434204 6.290330 8.272141 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608831 10.738316 12.739454 0.000000 10 C 3.231798 2.969044 4.488285 10.393228 0.000000 11 C 2.494549 4.447274 5.930070 10.046715 1.559946 12 C 3.589151 2.425797 3.605261 10.456613 1.545803 13 C 4.669998 3.409160 4.386768 11.831896 1.533402 14 C 3.018411 5.376607 7.010240 10.085074 2.550136 15 C 1.298476 4.884391 6.488907 8.867919 2.553644 16 C 5.520080 4.296382 4.661402 12.931004 2.574527 17 C 5.495847 3.687967 4.700311 12.223305 2.546929 18 C 1.376571 5.989049 7.757372 6.861708 4.436285 19 C 6.849446 5.215237 5.204183 14.225844 3.864169 20 C 6.830499 4.712962 5.236640 13.574992 3.842029 21 C 6.061172 2.196960 1.323656 12.320785 3.595116 22 C 2.314018 6.459328 7.932036 7.769449 4.804760 23 C 7.391510 5.363713 5.451008 14.495580 4.329254 24 C 2.453372 6.717384 8.618600 5.392281 5.550728 25 C 6.404679 1.322755 1.352588 11.785572 4.116895 26 C 3.743709 7.842147 9.627370 4.830638 6.819135 27 C 2.828654 6.601378 8.684964 4.831126 5.640385 28 C 4.877711 8.717972 10.571843 3.509255 7.924691 29 C 4.213764 7.615875 9.717677 3.509376 6.931854 30 C 5.070245 8.620718 10.617606 2.590961 7.978381 31 C 6.464512 9.759834 11.764047 1.162684 9.297850 32 H 3.327742 4.958998 6.082808 10.933892 2.142229 33 H 2.975699 2.731234 4.161862 9.485944 2.159913 34 H 4.070074 3.300896 3.916528 11.136675 2.193617 35 H 2.788829 5.287872 7.162267 9.302653 2.829139 36 H 4.056947 5.499287 6.959489 11.051012 2.764580 37 H 3.249707 6.381145 7.969543 10.117993 3.498894 38 H 3.790144 1.920712 4.050611 9.743695 1.932024 39 H 5.269191 3.536690 4.938829 11.522492 2.709380 40 H 7.581396 6.052064 5.759773 15.064886 4.726809 41 H 7.572037 5.288362 5.822214 13.983798 4.712077 42 H 6.412328 3.226026 2.152757 12.924718 4.004447 43 H 3.358086 7.318098 8.674036 7.740844 5.823869 44 H 7.107220 2.102387 2.149581 11.951698 4.950637 45 H 4.108536 8.202085 9.821831 5.631443 7.093195 46 H 2.446979 5.922929 8.084787 5.650216 4.884231 47 H 5.844444 9.635615 11.407954 3.492276 8.893213 48 H 4.842405 7.804115 9.969378 3.492706 7.274592 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901889 3.066272 0.000000 15 C 1.504697 2.906602 3.871116 2.486086 0.000000 16 C 3.154840 3.098837 1.395199 3.812293 4.486721 17 C 3.570817 3.635093 1.396263 3.629051 4.916079 18 C 3.672444 4.451329 5.905975 4.275567 2.218719 19 C 4.435334 4.400231 2.450324 4.831664 5.824797 20 C 4.744702 4.799853 2.441106 4.682154 6.169036 21 C 4.896378 2.530849 3.609921 6.111296 5.431824 22 C 3.910831 4.571915 6.187088 4.757224 2.436296 23 C 5.069693 5.082454 2.795945 5.174060 6.526273 24 C 4.938686 5.581614 7.045896 5.325871 3.582590 25 C 5.634122 3.475066 4.213671 6.560686 6.142984 26 C 6.169147 6.679892 8.326098 6.620454 4.728341 27 C 5.219295 5.885480 7.081122 5.345123 4.121073 28 C 7.360710 7.820511 9.434413 7.690326 5.975667 29 C 6.581721 7.151279 8.351124 6.619098 5.506201 30 C 7.542748 8.031689 9.450551 7.694302 6.305569 31 C 8.916924 9.357428 10.751289 8.998530 7.715711 32 H 1.094319 2.812017 2.633798 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149917 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125491 35 H 2.165422 4.185683 3.537443 1.091009 2.744145 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699341 4.007921 1.093020 2.718733 38 H 3.220143 2.409845 2.726631 3.782058 3.746066 39 H 3.762740 3.868980 2.130448 3.647094 4.943979 40 H 5.144831 5.084998 3.426304 5.605981 6.464846 41 H 5.629558 5.707338 3.426366 5.391519 7.027251 42 H 5.086769 2.870215 3.920030 6.387459 5.616465 43 H 4.944738 5.449300 7.188720 5.797330 3.496120 44 H 6.481062 4.458074 5.010677 7.275384 6.979193 45 H 6.356939 6.818412 8.580532 6.945453 4.859429 46 H 4.566112 5.328947 6.253261 4.559622 3.714014 47 H 8.300351 8.701570 10.409960 8.675417 6.872127 48 H 7.044675 7.611736 8.613048 6.933262 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814646 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758261 1.391184 8.149424 2.424725 0.000000 21 C 3.746549 4.286125 6.827762 4.503029 4.967792 22 C 6.654636 7.289119 1.372965 8.007839 8.555965 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797888 1.469647 9.267847 9.165719 25 C 4.878309 4.314076 7.253577 5.543560 5.039913 26 C 9.117107 9.143453 2.509658 10.483541 10.510188 27 C 8.136402 7.597772 2.481219 9.433182 8.964634 28 C 10.316853 10.141704 3.778426 11.674844 11.520455 29 C 9.457593 8.766771 3.760659 10.737420 10.123222 30 C 10.474945 9.978193 4.270776 11.795610 11.350202 31 C 11.821732 11.197356 5.699034 13.127682 12.559268 32 H 2.736699 3.857053 4.305487 3.967852 4.823864 33 H 4.135685 4.487295 3.630465 5.466153 5.742715 34 H 2.891524 4.123421 4.789281 4.167405 5.117061 35 H 4.547000 3.839358 4.089926 5.565095 4.988104 36 H 3.345340 3.003220 5.342256 4.126964 3.842813 37 H 4.526214 4.631126 4.294143 5.487938 5.574459 38 H 4.015138 2.892892 4.929589 5.068690 4.212570 39 H 3.352001 1.084161 6.606631 3.866839 2.148046 40 H 2.152400 3.866126 8.651052 1.083443 3.410934 41 H 3.842301 2.165449 8.917850 3.400511 1.084124 42 H 3.678384 4.781819 7.101135 4.363302 5.343270 43 H 7.573208 8.328462 2.219827 8.915737 9.582053 44 H 5.764071 4.861772 7.957794 6.324345 5.492396 45 H 9.227931 9.524073 2.744105 10.599328 10.867125 46 H 7.388437 6.654072 2.669063 8.637349 8.005631 47 H 11.240184 11.164337 4.653813 12.608167 12.542957 48 H 9.807940 8.861072 4.628224 11.031352 10.182032 21 22 23 24 25 21 C 0.000000 22 C 6.865760 0.000000 23 C 5.040124 8.845218 0.000000 24 C 7.831977 2.536957 9.801342 0.000000 25 C 2.089372 7.653753 5.589998 7.959537 0.000000 26 C 8.831403 3.022846 11.093198 1.402964 9.029205 27 C 8.055404 3.775693 9.774200 1.402382 7.837875 28 C 9.883860 4.406271 12.200370 2.424425 9.869657 29 C 9.194327 4.956927 11.009050 2.425332 8.787799 30 C 10.053250 5.215040 12.167414 2.801321 9.763664 31 C 11.286017 6.619655 13.438929 4.229598 10.848347 32 H 4.932049 4.210176 4.841785 5.685541 6.023790 33 H 3.200711 3.813813 6.125281 4.665780 3.870579 34 H 2.644133 4.597207 5.107104 6.059910 4.134402 35 H 6.395683 4.867239 5.722385 4.890382 6.516176 36 H 6.130324 5.780776 4.311365 6.390266 6.561048 37 H 6.992459 4.639007 5.928882 5.348555 7.579847 38 H 3.676105 5.656093 5.115232 5.628944 3.138568 39 H 4.673274 7.271870 3.372147 7.420723 4.257621 40 H 5.014869 8.509373 2.162194 9.983310 6.292917 41 H 5.752451 9.428396 2.144692 9.837578 5.504511 42 H 1.081204 6.933279 5.138523 8.219886 3.149161 43 H 7.602234 1.080621 9.816625 2.946992 8.460011 44 H 3.135160 8.472841 6.176512 8.523594 1.081474 45 H 8.938757 2.724626 11.328471 2.165072 9.361482 46 H 7.495505 4.041941 8.879631 2.146510 7.179501 47 H 10.709717 5.065160 13.184783 3.407462 10.753468 48 H 9.557926 5.899373 11.170658 3.408667 8.934290 26 27 28 29 30 26 C 0.000000 27 C 2.413977 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411082 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137207 8.074162 7.516192 8.389080 33 H 5.701904 5.033350 6.817936 6.267610 7.067081 34 H 7.053734 6.561773 8.284170 7.868335 8.649510 35 H 6.246458 4.652223 7.182035 5.841653 7.013047 36 H 7.700583 6.336363 8.755495 7.577677 8.706244 37 H 6.539004 5.498988 7.627054 6.752619 7.724382 38 H 6.922309 5.333517 7.787600 6.409673 7.568140 39 H 8.795604 7.042527 9.686061 8.119179 9.389360 40 H 11.140730 10.255908 12.380709 11.587583 12.590591 41 H 11.208395 9.504653 12.145438 10.585468 11.866423 42 H 9.152826 8.599571 10.284905 9.794171 10.582160 43 H 2.913956 4.322644 4.250372 5.322036 5.296146 44 H 9.590808 8.255369 10.319936 9.086120 10.091723 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387776 3.255222 0.000000 34 H 10.014054 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263557 4.742530 0.000000 36 H 9.983767 2.497021 4.715382 4.521859 1.776177 37 H 9.030413 2.473890 4.856456 4.871169 1.774211 38 H 8.739437 4.031683 2.596256 3.461023 3.486427 39 H 10.539903 4.317407 4.524855 4.582933 3.537707 40 H 13.949314 4.492497 6.144177 4.647854 6.435106 41 H 13.012453 5.803946 6.595759 6.117196 5.550274 42 H 11.860719 4.892946 3.583640 2.543196 6.828774 43 H 6.630069 5.142331 4.653319 5.377860 5.923694 44 H 11.080768 6.955249 4.765035 5.186625 7.111201 45 H 4.579365 6.841122 5.852274 7.031749 6.730746 46 H 4.595074 5.568999 4.604017 6.095424 3.760359 47 H 2.674790 8.952423 7.677678 9.100753 8.212674 48 H 2.674674 8.044442 6.794693 8.420466 6.039873 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983583 4.817239 0.000000 39 H 3.164108 4.705046 2.406564 0.000000 40 H 4.929322 6.131866 6.047393 4.950192 0.000000 41 H 4.515280 6.282804 4.761509 2.498849 4.299288 42 H 6.394249 7.166103 4.506687 5.344243 4.655044 43 H 6.816026 5.599303 6.650628 8.332465 9.349290 44 H 7.244555 8.325998 3.662062 4.639126 7.108605 45 H 8.028957 6.785739 7.414466 9.288283 11.167967 46 H 5.482113 4.845304 4.479004 6.044099 9.511433 47 H 9.751559 8.559768 8.797384 10.735290 13.276262 48 H 7.808045 7.138959 6.533414 8.108678 11.938667 41 42 43 44 45 41 H 0.000000 42 H 6.217670 0.000000 43 H 10.473607 7.597089 0.000000 44 H 5.766173 4.166474 9.281396 0.000000 45 H 11.638140 9.138514 2.245585 10.004366 0.000000 46 H 8.497658 8.098986 4.796305 7.573933 4.297090 47 H 13.190337 11.064208 4.696870 11.209112 2.451696 48 H 10.539237 10.243519 6.345036 9.119200 4.958805 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479268 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637579479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000003001 -0.000001984 2 9 0.000000389 -0.000002246 -0.000000653 3 9 -0.000000054 0.000001159 -0.000000194 4 8 -0.000000082 0.000001415 0.000000553 5 7 0.000000046 -0.000001309 0.000002560 6 7 0.000000365 -0.000000077 -0.000001316 7 7 -0.000000267 0.000000101 0.000003747 8 7 -0.000000226 -0.000001122 0.000004699 9 7 -0.000000376 0.000002483 0.000000043 10 6 -0.000000111 0.000000018 0.000000071 11 6 -0.000000007 -0.000000113 -0.000001527 12 6 -0.000000016 -0.000001169 0.000001238 13 6 -0.000000087 0.000000249 -0.000000056 14 6 0.000000041 0.000000974 -0.000002688 15 6 0.000000188 -0.000001070 -0.000001391 16 6 -0.000000069 -0.000000768 -0.000000595 17 6 -0.000000173 0.000001729 0.000000381 18 6 0.000000012 -0.000001114 -0.000001453 19 6 0.000000319 -0.000000557 -0.000000317 20 6 -0.000000321 0.000002085 0.000000256 21 6 0.000000269 -0.000001769 0.000003610 22 6 0.000000443 -0.000002570 -0.000001627 23 6 -0.000000246 0.000000974 -0.000000302 24 6 0.000000170 -0.000000304 -0.000000944 25 6 -0.000000359 0.000000375 0.000004719 26 6 0.000000252 -0.000001162 -0.000001063 27 6 -0.000000100 0.000001199 -0.000000712 28 6 0.000000152 -0.000000513 -0.000000630 29 6 -0.000000634 0.000001945 -0.000000620 30 6 -0.000000248 0.000001087 -0.000000301 31 6 0.000000246 0.000001904 -0.000000400 32 1 0.000000224 -0.000001205 -0.000002023 33 1 0.000000081 -0.000001386 0.000001346 34 1 0.000000274 -0.000002427 0.000000818 35 1 -0.000000075 0.000001950 -0.000002284 36 1 -0.000000009 0.000001452 -0.000002718 37 1 0.000000123 0.000000714 -0.000003804 38 1 -0.000000180 0.000001322 0.000001778 39 1 -0.000000392 0.000002641 0.000000616 40 1 0.000000154 -0.000001468 -0.000000817 41 1 -0.000000395 0.000003230 0.000000447 42 1 0.000000162 -0.000002923 0.000003131 43 1 0.000000475 -0.000003431 -0.000001908 44 1 -0.000000445 0.000001030 0.000005633 45 1 0.000000349 -0.000002395 -0.000001553 46 1 -0.000000157 0.000001932 -0.000000638 47 1 0.000000232 -0.000001094 -0.000000935 48 1 -0.000000309 0.000003226 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000083 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 42 DE= 2.86D-11 DEPred=-3.08D-11 R=-9.31D-01 Trust test=-9.31D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00055 0.00178 0.00279 0.00327 0.00495 Eigenvalues --- 0.00541 0.01005 0.01233 0.01362 0.01497 Eigenvalues --- 0.01800 0.01847 0.01893 0.02013 0.02069 Eigenvalues --- 0.02100 0.02137 0.02157 0.02161 0.02180 Eigenvalues --- 0.02192 0.02208 0.02209 0.02211 0.02238 Eigenvalues --- 0.02253 0.02269 0.02277 0.02293 0.02474 Eigenvalues --- 0.02518 0.02892 0.03106 0.03862 0.04423 Eigenvalues --- 0.04836 0.04968 0.05302 0.05587 0.05657 Eigenvalues --- 0.05702 0.05781 0.05972 0.06373 0.07180 Eigenvalues --- 0.07314 0.08273 0.08835 0.09307 0.12281 Eigenvalues --- 0.13446 0.14419 0.15056 0.15417 0.15740 Eigenvalues --- 0.15952 0.15996 0.16005 0.16009 0.16021 Eigenvalues --- 0.16031 0.16041 0.16107 0.16455 0.16979 Eigenvalues --- 0.18056 0.18759 0.19501 0.21379 0.21911 Eigenvalues --- 0.22266 0.22502 0.22793 0.23456 0.23590 Eigenvalues --- 0.24064 0.24197 0.24596 0.24859 0.24991 Eigenvalues --- 0.25086 0.25307 0.25819 0.26413 0.26752 Eigenvalues --- 0.27654 0.28351 0.29451 0.29898 0.30973 Eigenvalues --- 0.32210 0.33028 0.33727 0.34424 0.34453 Eigenvalues --- 0.34514 0.34534 0.34755 0.35023 0.35181 Eigenvalues --- 0.35288 0.35399 0.35431 0.35466 0.35517 Eigenvalues --- 0.35564 0.35615 0.35855 0.36064 0.36272 Eigenvalues --- 0.37001 0.41068 0.41686 0.42394 0.42697 Eigenvalues --- 0.43202 0.43367 0.44301 0.45401 0.45975 Eigenvalues --- 0.46380 0.46526 0.47405 0.47645 0.47867 Eigenvalues --- 0.48115 0.48828 0.49260 0.50478 0.52396 Eigenvalues --- 0.53172 0.54396 0.55811 0.56849 0.61107 Eigenvalues --- 0.63489 0.64984 1.26888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.06713900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42248 0.57752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45376 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89637 A35 1.89111 0.00000 -0.00000 0.00000 0.00000 1.89111 A36 1.98260 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1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 -0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 -0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 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D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.709747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699219 2.560512 2 9 0 -3.564193 -1.141117 1.726128 3 9 0 -6.997834 -1.095851 -1.446798 4 8 0 -0.865133 0.299079 -1.248633 5 7 0 -2.138663 2.031014 0.744877 6 7 0 1.551827 -1.018692 0.226082 7 7 0 -1.836883 2.740384 -0.362860 8 7 0 -3.519326 3.728128 0.763261 9 7 0 8.662012 0.908840 -1.677646 10 6 0 -1.555347 -0.206465 -0.134786 11 6 0 -0.883259 -1.559384 0.254233 12 6 0 -1.436209 0.798077 1.034064 13 6 0 -3.029948 -0.451161 -0.476841 14 6 0 -0.800270 -2.502927 -0.946762 15 6 0 0.480485 -1.380410 0.864384 16 6 0 -3.962134 -0.902159 0.458151 17 6 0 -3.507682 -0.230960 -1.770221 18 6 0 2.651603 -0.963639 1.052162 19 6 0 -5.296487 -1.126401 0.164202 20 6 0 -4.838478 -0.442002 -2.116395 21 6 0 -3.143222 2.630379 1.400095 22 6 0 2.402603 -1.301835 2.359317 23 6 0 -5.711756 -0.886715 -1.136770 24 6 0 3.948686 -0.565171 0.487657 25 6 0 -2.694733 3.745793 -0.308760 26 6 0 5.110011 -0.509876 1.272879 27 6 0 4.036699 -0.229470 -0.871104 28 6 0 6.322524 -0.131840 0.722073 29 6 0 5.244338 0.150053 -1.433794 30 6 0 6.396682 0.201006 -0.638256 31 6 0 7.645448 0.591230 -1.211217 32 1 0 -1.524020 -2.012517 1.016879 33 1 0 -0.379391 1.029938 1.189473 34 1 0 -1.852691 0.390290 1.955054 35 1 0 -0.145852 -2.084485 -1.712885 36 1 0 -1.791239 -2.664044 -1.378790 37 1 0 -0.399260 -3.470745 -0.634973 38 1 0 -1.068398 1.252681 -1.303755 39 1 0 -2.801792 0.108793 -2.519683 40 1 0 -5.983361 -1.475444 0.925925 41 1 0 -5.196860 -0.267920 -3.124652 42 1 0 -3.555700 2.243217 2.321490 43 1 0 3.085087 -1.341527 3.196205 44 1 0 -2.716480 4.514499 -1.069158 45 1 0 5.073573 -0.764757 2.326768 46 1 0 3.139875 -0.270720 -1.478718 47 1 0 7.214261 -0.092887 1.338403 48 1 0 5.301297 0.407755 -2.486039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744707 4.675404 0.000000 4 O 4.595136 4.267118 6.292465 0.000000 5 N 5.055928 3.613503 6.179989 2.931818 0.000000 6 N 2.560021 5.332803 8.712128 3.122979 4.815555 7 N 5.912215 4.734292 6.521275 2.772880 1.349577 8 N 7.136069 4.963735 6.344694 4.780255 2.187867 9 N 9.345861 12.855663 15.789326 9.556272 11.125757 10 C 3.848772 2.893447 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363678 2.390151 3.835065 12 C 3.653934 2.961037 6.377563 2.405376 1.448173 13 C 5.008008 2.369500 4.135282 2.417633 2.906574 14 C 3.918409 4.078988 6.374927 2.818967 5.020912 15 C 1.746932 4.142377 7.832483 3.015993 4.302562 16 C 5.222128 1.350269 3.589125 3.734636 3.465654 17 C 6.248919 3.613314 3.610235 2.745189 3.649172 18 C 2.535308 6.254746 9.968646 4.388114 5.657651 19 C 6.530297 2.332526 2.343253 4.864669 4.503144 20 C 7.395836 4.108229 2.353443 4.133967 4.646685 21 C 5.937879 3.808896 6.070224 4.200048 1.340778 22 C 1.710430 6.002450 10.143823 5.124288 5.859812 23 C 7.489972 3.587887 1.339347 4.990830 4.982041 24 C 3.975776 7.636024 11.128793 5.189844 6.622851 25 C 7.053740 5.364571 6.576726 4.013806 2.088021 26 C 4.698073 8.708945 12.423362 6.535654 7.699233 27 C 4.973002 8.083952 11.083454 4.944679 6.771727 28 C 6.072589 9.988691 13.530161 7.465372 8.733278 29 C 6.289889 9.446822 12.305414 6.114092 7.924224 30 C 6.761257 10.325243 13.481418 7.288082 8.838219 31 C 8.185533 11.716872 14.742030 8.515676 10.081077 32 H 2.767223 2.329094 6.072283 3.303052 4.099013 33 H 3.256724 3.891586 7.434560 2.591227 2.072404 34 H 3.393052 2.307997 6.344581 3.353685 2.058710 35 H 4.383495 4.939819 6.928048 2.532642 5.191264 36 H 4.786743 3.886282 5.438058 3.107203 5.164710 37 H 3.830529 4.584623 7.059771 3.847752 5.932863 38 H 5.192029 4.597766 6.379205 0.976581 2.438886 39 H 6.457627 4.491152 4.495443 2.324312 3.846040 40 H 6.933691 2.569917 2.608268 5.837285 5.206700 41 H 8.351584 5.192123 2.596954 4.754450 5.441591 42 H 5.843732 3.436312 6.098988 4.874895 2.130430 43 H 2.445228 6.812798 11.103293 6.168664 6.683607 44 H 7.988086 6.365393 7.067434 4.607544 3.129264 45 H 4.428418 8.666800 12.651810 7.013093 7.895256 46 H 4.905286 7.481521 10.171283 4.051876 6.172951 47 H 6.770907 10.836244 14.517124 8.492525 9.609392 48 H 7.114108 9.936713 12.434205 6.290297 8.272049 6 7 8 9 10 6 N 0.000000 7 N 5.095180 0.000000 8 N 6.966883 2.252643 0.000000 9 N 7.608830 10.738250 12.739364 0.000000 10 C 3.231790 2.969040 4.488287 10.393207 0.000000 11 C 2.494550 4.447269 5.930071 10.046715 1.559945 12 C 3.589129 2.425797 3.605261 10.456562 1.545804 13 C 4.669995 3.409157 4.386775 11.831883 1.533403 14 C 3.018422 5.376600 7.010242 10.085094 2.550135 15 C 1.298477 4.884390 6.488904 8.867918 2.553645 16 C 5.520072 4.296378 4.661408 12.930986 2.574526 17 C 5.495850 3.687969 4.700324 12.223304 2.546931 18 C 1.376571 5.989038 7.757352 6.861708 4.436281 19 C 6.849440 5.215235 5.204193 14.225832 3.864169 20 C 6.830502 4.712965 5.236656 13.574995 3.842030 21 C 6.061147 2.196960 1.323656 12.320703 3.595120 22 C 2.314018 6.459336 7.932034 7.769450 4.804764 23 C 7.391510 5.363714 5.451022 14.495577 4.329255 24 C 2.453372 6.717356 8.618559 5.392281 5.550719 25 C 6.404658 1.322755 1.352588 11.785491 4.116893 26 C 3.743709 7.842141 9.627349 4.830638 6.819134 27 C 2.828654 6.601311 8.684886 4.831126 5.640362 28 C 4.877711 8.717951 10.571805 3.509255 7.924685 29 C 4.213763 7.615800 9.717586 3.509375 6.931829 30 C 5.070244 8.620666 10.617535 2.590961 7.978364 31 C 6.464511 9.759774 11.763965 1.162684 9.297831 32 H 3.327744 4.958995 6.082809 10.933894 2.142227 33 H 2.975669 2.731235 4.161860 9.485884 2.159913 34 H 4.070050 3.300896 3.916530 11.136623 2.193617 35 H 2.788838 5.287865 7.162269 9.302672 2.829140 36 H 4.056955 5.499276 6.959491 11.051030 2.764577 37 H 3.249725 6.381138 7.969545 10.118032 3.498892 38 H 3.790134 1.920707 4.050610 9.743660 1.932024 39 H 5.269198 3.536694 4.938842 11.522496 2.709381 40 H 7.581389 6.052062 5.759782 15.064871 4.726809 41 H 7.572044 5.288367 5.822232 13.983809 4.712079 42 H 6.412302 3.226026 2.152757 12.924633 4.004453 43 H 3.358086 7.318110 8.674035 7.740845 5.823873 44 H 7.107200 2.102387 2.149581 11.951615 4.950635 45 H 4.108536 8.202105 9.821838 5.631443 7.093203 46 H 2.446979 5.922838 8.084690 5.650215 4.884199 47 H 5.844444 9.635607 11.407928 3.492276 8.893211 48 H 4.842404 7.804016 9.969264 3.492705 7.274560 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066274 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154838 3.098835 1.395199 3.812299 4.486715 17 C 3.570815 3.635097 1.396263 3.629049 4.916081 18 C 3.672445 4.451312 5.905972 4.275574 2.218719 19 C 4.435331 4.400230 2.450324 4.831670 5.824790 20 C 4.744700 4.799856 2.441106 4.682155 6.169037 21 C 4.896381 2.530850 3.609931 6.111300 5.431820 22 C 3.910831 4.571915 6.187087 4.757223 2.436296 23 C 5.069690 5.082455 2.795945 5.174065 6.526270 24 C 4.938687 5.581585 7.045891 5.325883 3.582590 25 C 5.634119 3.475066 4.213673 6.560682 6.142983 26 C 6.169149 6.679879 8.326098 6.620459 4.728342 27 C 5.219295 5.885426 7.081108 5.345147 4.121073 28 C 7.360711 7.820487 9.434410 7.690335 5.975667 29 C 6.581721 7.151221 8.351109 6.619123 5.506200 30 C 7.542748 8.031646 9.450541 7.694319 6.305569 31 C 8.916924 9.357381 10.751278 8.998550 7.715710 32 H 1.094319 2.812018 2.633790 2.149465 2.107333 33 H 2.798775 1.093058 3.463482 4.149912 2.579699 34 H 2.762936 1.089941 2.829856 4.230700 3.125484 35 H 2.165422 4.185679 3.537451 1.091009 2.744145 36 H 2.170591 4.234878 2.691609 1.092990 3.440970 37 H 2.162925 4.699339 4.007919 1.093020 2.718735 38 H 3.220141 2.409844 2.726635 3.782054 3.746069 39 H 3.762737 3.868985 2.130447 3.647089 4.943984 40 H 5.144828 5.084996 3.426304 5.605989 6.464837 41 H 5.629555 5.707343 3.426366 5.391518 7.027253 42 H 5.086774 2.870216 3.920044 6.387468 5.616460 43 H 4.944738 5.449301 7.188718 5.797329 3.496120 44 H 6.481058 4.458074 5.010676 7.275378 6.979192 45 H 6.356940 6.818416 8.580538 6.945449 4.859430 46 H 4.566112 5.328879 6.253242 4.559657 3.714013 47 H 8.300353 8.701555 10.409960 8.675423 6.872128 48 H 7.044675 7.611666 8.613028 6.933294 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640644 6.814650 0.000000 19 C 1.384626 2.782738 7.999194 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746558 4.286140 6.827738 4.503041 4.967808 22 C 6.654626 7.289123 1.372965 8.007827 8.555966 23 C 2.367528 2.385209 8.645410 1.386515 1.385659 24 C 7.918049 7.797892 1.469648 9.267838 9.165724 25 C 4.878310 4.314084 7.253562 5.543563 5.039922 26 C 9.117099 9.143461 2.509659 10.483534 10.510196 27 C 8.136385 7.597769 2.481219 9.433171 8.964635 28 C 10.316843 10.141711 3.778427 11.674836 11.520463 29 C 9.457575 8.766767 3.760659 10.737408 10.123223 30 C 10.474930 9.978194 4.270776 11.795599 11.350206 31 C 11.821716 11.197356 5.699034 13.127670 12.559273 32 H 2.736690 3.857043 4.305487 3.967842 4.823852 33 H 4.135683 4.487299 3.630444 5.466151 5.742719 34 H 2.891521 4.123423 4.789259 4.167401 5.117062 35 H 4.547010 3.839367 4.089931 5.565107 4.988116 36 H 3.345351 3.003213 5.342261 4.126976 3.842810 37 H 4.526216 4.631121 4.294155 5.487938 5.574455 38 H 4.015140 2.892902 4.929587 5.068694 4.212580 39 H 3.352001 1.084161 6.606641 3.866839 2.148047 40 H 2.152400 3.866126 8.651040 1.083443 3.410934 41 H 3.842302 2.165450 8.917856 3.400511 1.084124 42 H 3.678398 4.781836 7.101108 4.363319 5.343289 43 H 7.573197 8.328466 2.219827 8.915723 9.582053 44 H 5.764070 4.861777 7.957783 6.324347 5.492403 45 H 9.227926 9.524085 2.744106 10.599322 10.867135 46 H 7.388417 6.654064 2.669063 8.637337 8.005628 47 H 11.240176 11.164347 4.653814 12.608160 12.542967 48 H 9.807919 8.861064 4.628224 11.031339 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040139 8.845211 0.000000 24 C 7.831936 2.536958 9.801341 0.000000 25 C 2.089372 7.653758 5.590006 7.959504 0.000000 26 C 8.831378 3.022848 11.093199 1.402964 9.029194 27 C 8.055330 3.775694 9.774197 1.402382 7.837801 28 C 9.883821 4.406273 12.200370 2.424425 9.869629 29 C 9.194243 4.956928 11.009047 2.425332 8.787713 30 C 10.053183 5.215041 12.167413 2.801320 9.763602 31 C 11.285942 6.619656 13.438928 4.229597 10.848274 32 H 4.932053 4.210175 4.841773 5.685542 6.023788 33 H 3.200708 3.813816 6.125282 4.665744 3.870579 34 H 2.644135 4.597199 5.107103 6.059878 4.134403 35 H 6.395686 4.867236 5.722399 4.890393 6.516172 36 H 6.130332 5.780775 4.311371 6.390276 6.561042 37 H 6.992463 4.639006 5.928881 5.348578 7.579844 38 H 3.676105 5.656103 5.115239 5.628932 3.138565 39 H 4.673289 7.271880 3.372147 7.420733 4.257630 40 H 5.014879 8.509356 2.162194 9.983297 6.292920 41 H 5.752469 9.428400 2.144692 9.837588 5.504523 42 H 1.081204 6.933267 5.138542 8.219841 3.149161 43 H 7.602228 1.080621 9.816617 2.946992 8.460019 44 H 3.135159 8.472850 6.176517 8.523565 1.081474 45 H 8.938758 2.724628 11.328473 2.165072 9.361499 46 H 7.495415 4.041941 8.879626 2.146511 7.179403 47 H 10.709688 5.065163 13.184785 3.407462 10.753454 48 H 9.557824 5.899373 11.170654 3.408667 8.934178 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787964 0.000000 29 C 2.789199 1.385297 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701888 5.033283 6.817907 6.267540 7.067029 34 H 7.053714 6.561721 8.284141 7.868279 8.649465 35 H 6.246461 4.652248 7.182043 5.841678 7.013063 36 H 7.700587 6.336384 8.755503 7.577698 8.706260 37 H 6.539014 5.499032 7.627073 6.752665 7.724415 38 H 6.922312 5.333477 7.787594 6.409629 7.568113 39 H 8.795619 7.042528 9.686075 8.119179 9.389367 40 H 11.140719 10.255894 12.380696 11.587568 12.590577 41 H 11.208408 9.504660 12.145452 10.585476 11.866435 42 H 9.152795 8.599498 10.284860 9.794088 10.582090 43 H 2.913957 4.322644 4.250373 5.322036 5.296147 44 H 9.590800 8.255295 10.319912 9.086032 10.091661 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871954 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409700 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387719 3.255225 0.000000 34 H 10.014005 2.600322 1.779291 0.000000 35 H 8.253211 3.058780 4.263549 4.742529 0.000000 36 H 9.983785 2.497023 4.715378 4.521862 1.776177 37 H 9.030450 2.473890 4.856453 4.871169 1.774211 38 H 8.739405 4.031680 2.596253 3.461021 3.486424 39 H 10.539908 4.317398 4.524861 4.582936 3.537712 40 H 13.949300 4.492487 6.144174 4.647849 6.435119 41 H 13.012465 5.803934 6.595764 6.117198 5.550286 42 H 11.860641 4.892954 3.583636 2.543198 6.828781 43 H 6.630070 5.142330 4.653324 5.377852 5.923691 44 H 11.080694 6.955246 4.765036 5.186626 7.111196 45 H 4.579365 6.841122 5.852281 7.031745 6.730741 46 H 4.595074 5.569002 4.603932 6.095362 3.760397 47 H 2.674790 8.952424 7.677660 9.100732 8.212678 48 H 2.674674 8.044445 6.794609 8.420401 6.039906 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817236 0.000000 39 H 3.164092 4.705038 2.406577 0.000000 40 H 4.929337 6.131869 6.047396 4.950192 0.000000 41 H 4.515273 6.282799 4.761521 2.498849 4.299288 42 H 6.394263 7.166111 4.506688 5.344259 4.655060 43 H 6.816024 5.599301 6.650639 8.332476 9.349270 44 H 7.244544 8.325992 3.662058 4.639132 7.108607 45 H 8.028954 6.785733 7.414484 9.288302 11.167956 46 H 5.482141 4.845363 4.478943 6.044092 9.511420 47 H 9.751564 8.559779 8.797386 10.735307 13.276250 48 H 7.808074 7.139016 6.533354 8.108672 11.938653 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473610 7.597076 0.000000 44 H 5.766183 4.166474 9.281408 0.000000 45 H 11.638154 9.138506 2.245588 10.004389 0.000000 46 H 8.497661 8.098901 4.796305 7.573834 4.297091 47 H 13.190352 11.064172 4.696872 11.209102 2.451697 48 H 10.539243 10.243420 6.345036 9.119082 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2645419972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 0.000000 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3556 3010. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1632 1436. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000607 -0.000002764 -0.000001981 2 9 0.000000193 -0.000002251 -0.000000679 3 9 -0.000000081 0.000001225 -0.000000195 4 8 -0.000000441 0.000001358 0.000000533 5 7 -0.000000125 -0.000000832 0.000002807 6 7 -0.000000045 -0.000000312 -0.000001313 7 7 -0.000000193 0.000000430 0.000003473 8 7 0.000000051 -0.000001085 0.000005067 9 7 -0.000000219 0.000002405 0.000000011 10 6 0.000000066 0.000000028 0.000000179 11 6 0.000000247 -0.000000599 -0.000001565 12 6 0.000000128 -0.000001341 0.000001212 13 6 0.000000122 0.000000494 -0.000000109 14 6 0.000000061 0.000001040 -0.000002607 15 6 0.000000107 -0.000000821 -0.000001612 16 6 0.000000076 -0.000000816 -0.000000400 17 6 -0.000000125 0.000001799 0.000000420 18 6 0.000000255 -0.000000809 -0.000001260 19 6 0.000000074 -0.000000551 -0.000000493 20 6 -0.000000277 0.000002071 0.000000262 21 6 -0.000000235 -0.000001947 0.000003532 22 6 0.000000394 -0.000002690 -0.000001790 23 6 -0.000000112 0.000000846 -0.000000194 24 6 0.000000089 -0.000000405 -0.000001041 25 6 -0.000000319 0.000000041 0.000004510 26 6 -0.000000120 -0.000001159 -0.000001284 27 6 -0.000000114 0.000001184 -0.000000510 28 6 0.000000167 -0.000000385 -0.000001119 29 6 -0.000000042 0.000001989 -0.000000370 30 6 -0.000000090 0.000001071 -0.000000450 31 6 -0.000000280 0.000001961 -0.000000243 32 1 0.000000287 -0.000001402 -0.000001969 33 1 0.000000132 -0.000001450 0.000001326 34 1 0.000000228 -0.000002317 0.000000724 35 1 -0.000000108 0.000001920 -0.000002240 36 1 0.000000003 0.000001424 -0.000002731 37 1 0.000000149 0.000000654 -0.000003825 38 1 -0.000000294 0.000001419 0.000001598 39 1 -0.000000293 0.000002749 0.000000569 40 1 0.000000208 -0.000001456 -0.000000839 41 1 -0.000000372 0.000003225 0.000000519 42 1 0.000000179 -0.000002952 0.000003124 43 1 0.000000541 -0.000003549 -0.000001775 44 1 -0.000000417 0.000001047 0.000005639 45 1 0.000000347 -0.000002374 -0.000001309 46 1 -0.000000237 0.000001834 -0.000000571 47 1 0.000000145 -0.000001086 -0.000000982 48 1 -0.000000314 0.000003141 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000084 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 43 DE= -2.09D-11 DEPred=-2.71D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00064 0.00164 0.00280 0.00309 0.00495 Eigenvalues --- 0.00540 0.01005 0.01235 0.01369 0.01499 Eigenvalues --- 0.01799 0.01849 0.01895 0.02012 0.02066 Eigenvalues --- 0.02090 0.02137 0.02158 0.02163 0.02179 Eigenvalues --- 0.02193 0.02207 0.02210 0.02212 0.02238 Eigenvalues --- 0.02254 0.02269 0.02277 0.02295 0.02475 Eigenvalues --- 0.02518 0.02885 0.03125 0.03873 0.04434 Eigenvalues --- 0.04839 0.04961 0.05234 0.05582 0.05665 Eigenvalues --- 0.05673 0.05782 0.05930 0.06419 0.07187 Eigenvalues --- 0.07294 0.08281 0.08832 0.09314 0.12306 Eigenvalues --- 0.13089 0.14296 0.15198 0.15388 0.15702 Eigenvalues --- 0.15957 0.15994 0.16005 0.16009 0.16021 Eigenvalues --- 0.16031 0.16054 0.16109 0.16445 0.16938 Eigenvalues --- 0.18107 0.18893 0.19600 0.21403 0.21913 Eigenvalues --- 0.22015 0.22486 0.22803 0.23452 0.23530 Eigenvalues --- 0.24057 0.24190 0.24534 0.24817 0.24989 Eigenvalues --- 0.25103 0.25315 0.25855 0.26550 0.26774 Eigenvalues --- 0.27618 0.28419 0.29491 0.29883 0.31064 Eigenvalues --- 0.32227 0.32986 0.33725 0.34425 0.34452 Eigenvalues --- 0.34514 0.34534 0.34749 0.35025 0.35208 Eigenvalues --- 0.35287 0.35398 0.35424 0.35469 0.35518 Eigenvalues --- 0.35575 0.35614 0.35854 0.36069 0.36267 Eigenvalues --- 0.36977 0.41029 0.41686 0.42299 0.42676 Eigenvalues --- 0.43177 0.43356 0.44243 0.45337 0.45875 Eigenvalues --- 0.46357 0.46532 0.47395 0.47643 0.47845 Eigenvalues --- 0.48116 0.48913 0.49220 0.50510 0.52336 Eigenvalues --- 0.53199 0.54454 0.55732 0.56850 0.61111 Eigenvalues --- 0.63493 0.64896 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.89795139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67160 0.32840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45376 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 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D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.151347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699199 2.560519 2 9 0 -3.564202 -1.141124 1.726124 3 9 0 -6.997825 -1.095859 -1.446821 4 8 0 -0.865134 0.299091 -1.248623 5 7 0 -2.138677 2.031016 0.744887 6 7 0 1.551829 -1.018685 0.226085 7 7 0 -1.836896 2.740392 -0.362845 8 7 0 -3.519350 3.728122 0.763273 9 7 0 8.662021 0.908804 -1.677662 10 6 0 -1.555349 -0.206459 -0.134779 11 6 0 -0.883256 -1.559376 0.254238 12 6 0 -1.436218 0.798082 1.034073 13 6 0 -3.029947 -0.451158 -0.476841 14 6 0 -0.800261 -2.502918 -0.946757 15 6 0 0.480487 -1.380397 0.864389 16 6 0 -3.962137 -0.902163 0.458145 17 6 0 -3.507675 -0.230955 -1.770222 18 6 0 2.651606 -0.963629 1.052163 19 6 0 -5.296488 -1.126409 0.164187 20 6 0 -4.838468 -0.442001 -2.116404 21 6 0 -3.143244 2.630371 1.400102 22 6 0 2.402607 -1.301821 2.359320 23 6 0 -5.711750 -0.886721 -1.136785 24 6 0 3.948689 -0.565170 0.487655 25 6 0 -2.694752 3.745796 -0.308745 26 6 0 5.110015 -0.509868 1.272876 27 6 0 4.036704 -0.229484 -0.871110 28 6 0 6.322529 -0.131841 0.722067 29 6 0 5.244345 0.150030 -1.433804 30 6 0 6.396689 0.200990 -0.638266 31 6 0 7.645456 0.591204 -1.211231 32 1 0 -1.524015 -2.012514 1.016884 33 1 0 -0.379402 1.029946 1.189485 34 1 0 -1.852701 0.390290 1.955061 35 1 0 -0.145846 -2.084472 -1.712879 36 1 0 -1.791230 -2.664039 -1.378786 37 1 0 -0.399246 -3.470734 -0.634969 38 1 0 -1.068405 1.252691 -1.303746 39 1 0 -2.801783 0.108804 -2.519679 40 1 0 -5.983364 -1.475457 0.925906 41 1 0 -5.196845 -0.267915 -3.124662 42 1 0 -3.555725 2.243202 2.321493 43 1 0 3.085093 -1.341513 3.196207 44 1 0 -2.716499 4.514506 -1.069139 45 1 0 5.073576 -0.764737 2.326769 46 1 0 3.139880 -0.270739 -1.478724 47 1 0 7.214265 -0.092884 1.338396 48 1 0 5.301305 0.407720 -2.486051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430607 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595131 4.267120 6.292462 0.000000 5 N 5.055923 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332812 8.712127 3.122980 4.815565 7 N 5.912209 4.734295 6.521275 2.772883 1.349577 8 N 7.136065 4.963733 6.344690 4.780255 2.187867 9 N 9.345861 12.855680 15.789325 9.556281 11.125790 10 C 3.848769 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363680 2.390151 3.835067 12 C 3.653930 2.961042 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918411 4.078988 6.374926 2.818969 5.020914 15 C 1.746932 4.142385 7.832485 3.015991 4.302563 16 C 5.222135 1.350269 3.589125 3.734634 3.465655 17 C 6.248919 3.613314 3.610235 2.745184 3.649170 18 C 2.535307 6.254759 9.968648 4.388114 5.657662 19 C 6.530306 2.332525 2.343253 4.864666 4.503144 20 C 7.395839 4.108229 2.353443 4.133962 4.646684 21 C 5.937875 3.808893 6.070219 4.200047 1.340778 22 C 1.710430 6.002464 10.143829 5.124286 5.859817 23 C 7.489979 3.587887 1.339347 4.990826 4.982041 24 C 3.975775 7.636038 11.128792 5.189846 6.622868 25 C 7.053734 5.364571 6.576723 4.013808 2.088021 26 C 4.698072 8.708958 12.423362 6.535654 7.699247 27 C 4.973001 8.083965 11.083452 4.944687 6.771754 28 C 6.072588 9.988705 13.530160 7.465374 8.733297 29 C 6.289888 9.446837 12.305411 6.114102 7.924255 30 C 6.761257 10.325258 13.481416 7.288088 8.838245 31 C 8.185533 11.716888 14.742028 8.515684 10.081107 32 H 2.767225 2.329100 6.072290 3.303054 4.099015 33 H 3.256717 3.891591 7.434561 2.591227 2.072404 34 H 3.393051 2.308003 6.344584 3.353684 2.058709 35 H 4.383496 4.939819 6.928042 2.532643 5.191265 36 H 4.786746 3.886280 5.438056 3.107207 5.164712 37 H 3.830533 4.584626 7.059772 3.847753 5.932864 38 H 5.192025 4.597767 6.379199 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324307 3.846037 40 H 6.933704 2.569917 2.608268 5.837284 5.206701 41 H 8.351586 5.192123 2.596954 4.754444 5.441589 42 H 5.843730 3.436305 6.098982 4.874893 2.130430 43 H 2.445228 6.812813 11.103301 6.168662 6.683614 44 H 7.988080 6.365394 7.067432 4.607548 3.129264 45 H 4.428417 8.666813 12.651812 7.013090 7.895263 46 H 4.905284 7.481533 10.171279 4.051887 6.172981 47 H 6.770906 10.836258 14.517125 8.492526 9.609408 48 H 7.114107 9.936727 12.434201 6.290309 8.272085 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966893 2.252643 0.000000 9 N 7.608831 10.738283 12.739408 0.000000 10 C 3.231794 2.969043 4.488287 10.393217 0.000000 11 C 2.494549 4.447272 5.930071 10.046714 1.559945 12 C 3.589138 2.425797 3.605261 10.456587 1.545803 13 C 4.669996 3.409159 4.386773 11.831889 1.533403 14 C 3.018416 5.376604 7.010242 10.085082 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296380 4.661405 12.930996 2.574527 17 C 5.495847 3.687969 4.700321 12.223303 2.546930 18 C 1.376571 5.989046 7.757363 6.861708 4.436284 19 C 6.849443 5.215236 5.204190 14.225838 3.864169 20 C 6.830499 4.712964 5.236653 13.574991 3.842029 21 C 6.061158 2.196960 1.323656 12.320743 3.595118 22 C 2.314018 6.459339 7.932040 7.769450 4.804765 23 C 7.391509 5.363714 5.451019 14.495578 4.329254 24 C 2.453372 6.717372 8.618580 5.392281 5.550724 25 C 6.404668 1.322755 1.352588 11.785532 4.116895 26 C 3.743708 7.842152 9.627366 4.830638 6.819137 27 C 2.828654 6.601339 8.684918 4.831127 5.640370 28 C 4.877711 8.717968 10.571830 3.509255 7.924690 29 C 4.213763 7.615832 9.717624 3.509376 6.931839 30 C 5.070244 8.620692 10.617570 2.590961 7.978372 31 C 6.464512 9.759804 11.764005 1.162684 9.297840 32 H 3.327743 4.958998 6.082810 10.933893 2.142228 33 H 2.975681 2.731235 4.161861 9.485913 2.159913 34 H 4.070060 3.300896 3.916529 11.136647 2.193617 35 H 2.788832 5.287869 7.162269 9.302659 2.829140 36 H 4.056950 5.499282 6.959492 11.051018 2.764578 37 H 3.249716 6.381142 7.969545 10.118011 3.498893 38 H 3.790139 1.920711 4.050611 9.743679 1.932024 39 H 5.269192 3.536693 4.938839 11.522491 2.709380 40 H 7.581394 6.052063 5.759779 15.064880 4.726809 41 H 7.572038 5.288366 5.822228 13.983800 4.712077 42 H 6.412312 3.226026 2.152757 12.924673 4.004449 43 H 3.358086 7.318113 8.674044 7.740844 5.823875 44 H 7.107210 2.102387 2.149581 11.951658 4.950637 45 H 4.108536 8.202108 9.821847 5.631443 7.093204 46 H 2.446978 5.922871 8.084725 5.650216 4.884209 47 H 5.844444 9.635621 11.407950 3.492276 8.893215 48 H 4.842404 7.804055 9.969309 3.492706 7.274572 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526546 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154840 3.098837 1.395199 3.812299 4.486720 17 C 3.570815 3.635095 1.396263 3.629049 4.916079 18 C 3.672444 4.451321 5.905974 4.275568 2.218719 19 C 4.435334 4.400232 2.450324 4.831669 5.824795 20 C 4.744700 4.799856 2.441106 4.682154 6.169036 21 C 4.896379 2.530849 3.609927 6.111299 5.431821 22 C 3.910831 4.571920 6.187090 4.757220 2.436296 23 C 5.069692 5.082456 2.795945 5.174063 6.526272 24 C 4.938686 5.581600 7.045894 5.325875 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169147 6.679889 8.326100 6.620452 4.728341 27 C 5.219294 5.885448 7.081113 5.345135 4.121073 28 C 7.360710 7.820502 9.434413 7.690326 5.975667 29 C 6.581720 7.151245 8.351114 6.619110 5.506200 30 C 7.542748 8.031666 9.450546 7.694308 6.305569 31 C 8.916923 9.357403 10.751283 8.998538 7.715711 32 H 1.094319 2.812019 2.633795 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829857 4.230701 3.125486 35 H 2.165421 4.185680 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746068 39 H 3.762737 3.868982 2.130447 3.647090 4.943980 40 H 5.144831 5.084999 3.426304 5.605988 6.464843 41 H 5.629556 5.707341 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920037 6.387464 5.616461 43 H 4.944738 5.449307 7.188722 5.797326 3.496120 44 H 6.481061 4.458075 5.010678 7.275382 6.979193 45 H 6.356939 6.818422 8.580539 6.945445 4.859429 46 H 4.566110 5.328902 6.253247 4.559641 3.714012 47 H 8.300351 8.701568 10.409963 8.675415 6.872127 48 H 7.044675 7.611693 8.613034 6.933279 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814647 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746554 4.286135 6.827751 4.503037 4.967803 22 C 6.654635 7.289122 1.372965 8.007836 8.555967 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797889 1.469647 9.267843 9.165721 25 C 4.878310 4.314083 7.253572 5.543562 5.039920 26 C 9.117106 9.143457 2.509658 10.483540 10.510192 27 C 8.136392 7.597767 2.481218 9.433175 8.964631 28 C 10.316850 10.141707 3.778426 11.674842 11.520459 29 C 9.457583 8.766765 3.760659 10.737412 10.123219 30 C 10.474938 9.978192 4.270776 11.795605 11.350202 31 C 11.821725 11.197354 5.699034 13.127676 12.559268 32 H 2.736696 3.857048 4.305487 3.967849 4.823858 33 H 4.135686 4.487296 3.630456 5.466154 5.742717 34 H 2.891525 4.123423 4.789270 4.167406 5.117064 35 H 4.547007 3.839363 4.089925 5.565103 4.988111 36 H 3.345349 3.003216 5.342256 4.126973 3.842811 37 H 4.526217 4.631123 4.294146 5.487940 5.574457 38 H 4.015138 2.892895 4.929591 5.068691 4.212573 39 H 3.352001 1.084161 6.606635 3.866839 2.148047 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678391 4.781830 7.101121 4.363313 5.343283 43 H 7.573207 8.328466 2.219827 8.915733 9.582055 44 H 5.764071 4.861777 7.957791 6.324346 5.492402 45 H 9.227933 9.524081 2.744105 10.599329 10.867132 46 H 7.388423 6.654062 2.669062 8.637339 8.005624 47 H 11.240184 11.164343 4.653813 12.608167 12.542962 48 H 9.807927 8.861063 4.628224 11.031342 10.182026 21 22 23 24 25 21 C 0.000000 22 C 6.865762 0.000000 23 C 5.040135 8.845217 0.000000 24 C 7.831957 2.536957 9.801342 0.000000 25 C 2.089372 7.653762 5.590004 7.959522 0.000000 26 C 8.831396 3.022847 11.093200 1.402964 9.029208 27 C 8.055360 3.775693 9.774196 1.402382 7.837832 28 C 9.883845 4.406272 12.200371 2.424425 9.869650 29 C 9.194278 4.956927 11.009046 2.425332 8.787750 30 C 10.053216 5.215040 12.167413 2.801321 9.763633 31 C 11.285978 6.619655 13.438927 4.229598 10.848311 32 H 4.932052 4.210176 4.841780 5.685541 6.023790 33 H 3.200710 3.813820 6.125283 4.665762 3.870579 34 H 2.644133 4.597207 5.107106 6.059894 4.134403 35 H 6.395685 4.867233 5.722393 4.890383 6.516175 36 H 6.130329 5.780774 4.311369 6.390268 6.561047 37 H 6.992461 4.639001 5.928882 5.348564 7.579847 38 H 3.676106 5.656103 5.115233 5.628940 3.138568 39 H 4.673284 7.271875 3.372147 7.420726 4.257628 40 H 5.014875 8.509368 2.162193 9.983305 6.292918 41 H 5.752464 9.428399 2.144692 9.837581 5.504520 42 H 1.081204 6.933277 5.138536 8.219863 3.149161 43 H 7.602239 1.080621 9.816624 2.946992 8.460024 44 H 3.135160 8.472853 6.176516 8.523582 1.081474 45 H 8.938769 2.724627 11.328475 2.165072 9.361504 46 H 7.495447 4.041939 8.879624 2.146510 7.179439 47 H 10.709711 5.065161 13.184785 3.407462 10.753472 48 H 9.557864 5.899372 11.170652 3.408667 8.934223 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411082 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137207 8.074162 7.516193 8.389080 33 H 5.701901 5.033310 6.817925 6.267569 7.067053 34 H 7.053727 6.561742 8.284158 7.868302 8.649486 35 H 6.246453 4.652234 7.182033 5.841664 7.013051 36 H 7.700580 6.336372 8.755495 7.577686 8.706249 37 H 6.539003 5.499011 7.627058 6.752643 7.724396 38 H 6.922316 5.333494 7.787602 6.409648 7.568128 39 H 8.795611 7.042523 9.686067 8.119174 9.389361 40 H 11.140728 10.255901 12.380705 11.587575 12.590585 41 H 11.208401 9.504652 12.145444 10.585468 11.866426 42 H 9.152815 8.599528 10.284886 9.794123 10.582124 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590813 8.255327 10.319931 9.086070 10.091693 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387746 3.255225 0.000000 34 H 10.014028 2.600322 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030429 2.473889 4.856454 4.871169 1.774211 38 H 8.739422 4.031682 2.596255 3.461022 3.486425 39 H 10.539903 4.317402 4.524857 4.582934 3.537709 40 H 13.949308 4.492494 6.144178 4.647855 6.435115 41 H 13.012456 5.803939 6.595762 6.117199 5.550279 42 H 11.860678 4.892951 3.583638 2.543196 6.828777 43 H 6.630069 5.142331 4.653329 5.377861 5.923688 44 H 11.080731 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841122 5.852287 7.031754 6.730737 46 H 4.595075 5.568999 4.603962 6.095383 3.760379 47 H 2.674790 8.952423 7.677675 9.100747 8.212669 48 H 2.674674 8.044444 6.794642 8.420426 6.039889 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164098 4.705040 2.406568 0.000000 40 H 4.929333 6.131870 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761512 2.498849 4.299287 42 H 6.394257 7.166107 4.506687 5.344253 4.655054 43 H 6.816022 5.599295 6.650640 8.332471 9.349285 44 H 7.244551 8.325997 3.662062 4.639133 7.108605 45 H 8.028950 6.785727 7.414484 9.288294 11.167966 46 H 5.482127 4.845338 4.478964 6.044088 9.511424 47 H 9.751556 8.559766 8.797392 10.735299 13.276260 48 H 7.808059 7.138991 6.533378 8.108669 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473610 7.597089 0.000000 44 H 5.766182 4.166474 9.281412 0.000000 45 H 11.638148 9.138520 2.245587 10.004392 0.000000 46 H 8.497653 8.098931 4.796304 7.573871 4.297090 47 H 13.190344 11.064197 4.696871 11.209119 2.451696 48 H 10.539234 10.243459 6.345035 9.119129 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639444981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2802 2578. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3432 3129. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000327 -0.000002941 -0.000002016 2 9 0.000000417 -0.000002238 -0.000000568 3 9 -0.000000024 0.000001198 -0.000000193 4 8 -0.000000104 0.000001335 0.000000548 5 7 -0.000000244 -0.000001107 0.000002900 6 7 -0.000000025 -0.000000096 -0.000001193 7 7 -0.000000034 0.000000427 0.000003037 8 7 -0.000000104 -0.000001454 0.000004981 9 7 -0.000000340 0.000002495 0.000000024 10 6 0.000000042 -0.000000023 0.000000011 11 6 0.000000140 -0.000000260 -0.000001431 12 6 0.000000174 -0.000001557 0.000001204 13 6 0.000000076 0.000000341 0.000000040 14 6 0.000000052 0.000001023 -0.000002662 15 6 0.000000308 -0.000001112 -0.000001561 16 6 -0.000000065 -0.000000806 -0.000000514 17 6 -0.000000324 0.000001774 0.000000160 18 6 0.000000159 -0.000001146 -0.000001579 19 6 0.000000043 -0.000000548 -0.000000527 20 6 -0.000000283 0.000002083 0.000000287 21 6 -0.000000197 -0.000001367 0.000003639 22 6 0.000000336 -0.000002607 -0.000001475 23 6 -0.000000165 0.000000930 -0.000000172 24 6 0.000000119 -0.000000269 -0.000001175 25 6 -0.000000260 0.000000104 0.000004879 26 6 0.000000381 -0.000001167 -0.000001023 27 6 -0.000000029 0.000001271 -0.000000754 28 6 0.000000178 -0.000000424 -0.000000855 29 6 -0.000000305 0.000001944 -0.000000406 30 6 -0.000000247 0.000001130 -0.000000510 31 6 -0.000000116 0.000001798 -0.000000220 32 1 0.000000238 -0.000001224 -0.000002022 33 1 0.000000081 -0.000001361 0.000001335 34 1 0.000000214 -0.000002383 0.000000832 35 1 -0.000000109 0.000001915 -0.000002258 36 1 -0.000000029 0.000001440 -0.000002719 37 1 0.000000121 0.000000709 -0.000003825 38 1 -0.000000253 0.000001464 0.000001728 39 1 -0.000000350 0.000002667 0.000000611 40 1 0.000000223 -0.000001457 -0.000000787 41 1 -0.000000382 0.000003230 0.000000469 42 1 0.000000232 -0.000002898 0.000003061 43 1 0.000000539 -0.000003439 -0.000001814 44 1 -0.000000429 0.000000995 0.000005642 45 1 0.000000337 -0.000002373 -0.000001463 46 1 -0.000000155 0.000001891 -0.000000629 47 1 0.000000192 -0.000001091 -0.000000915 48 1 -0.000000354 0.000003183 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000063 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 44 DE= 2.05D-11 DEPred=-1.15D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00056 0.00175 0.00272 0.00319 0.00502 Eigenvalues --- 0.00539 0.01006 0.01235 0.01387 0.01498 Eigenvalues --- 0.01799 0.01850 0.01892 0.02003 0.02068 Eigenvalues --- 0.02095 0.02137 0.02159 0.02161 0.02180 Eigenvalues --- 0.02192 0.02207 0.02209 0.02212 0.02238 Eigenvalues --- 0.02254 0.02269 0.02277 0.02296 0.02474 Eigenvalues --- 0.02518 0.02902 0.03142 0.03877 0.04388 Eigenvalues --- 0.04840 0.04972 0.05289 0.05587 0.05664 Eigenvalues --- 0.05692 0.05783 0.05957 0.06396 0.07192 Eigenvalues --- 0.07354 0.08301 0.08829 0.09306 0.12299 Eigenvalues --- 0.13290 0.14356 0.15090 0.15391 0.15673 Eigenvalues --- 0.15951 0.15995 0.16005 0.16009 0.16023 Eigenvalues --- 0.16033 0.16051 0.16114 0.16447 0.16899 Eigenvalues --- 0.18137 0.18807 0.19581 0.21419 0.21924 Eigenvalues --- 0.22194 0.22489 0.22779 0.23449 0.23566 Eigenvalues --- 0.24035 0.24213 0.24661 0.24829 0.24986 Eigenvalues --- 0.25124 0.25338 0.25853 0.26547 0.26763 Eigenvalues --- 0.27642 0.28346 0.29559 0.30034 0.31030 Eigenvalues --- 0.32230 0.33056 0.33740 0.34425 0.34452 Eigenvalues --- 0.34517 0.34533 0.34760 0.35023 0.35207 Eigenvalues --- 0.35282 0.35400 0.35423 0.35467 0.35516 Eigenvalues --- 0.35585 0.35614 0.35851 0.36079 0.36275 Eigenvalues --- 0.37004 0.41054 0.41724 0.42431 0.42663 Eigenvalues --- 0.43221 0.43363 0.44222 0.45321 0.45973 Eigenvalues --- 0.46323 0.46543 0.47387 0.47647 0.47825 Eigenvalues --- 0.48125 0.48884 0.49271 0.50530 0.52320 Eigenvalues --- 0.53210 0.54490 0.55715 0.56896 0.61153 Eigenvalues --- 0.63530 0.64927 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.82681367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56381 0.43619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45376 -0.00000 0.00000 -0.00000 0.00000 2.45376 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 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0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 -0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 -0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 -0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 -0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 -0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D86 3.13797 0.00000 0.00000 -0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12418 -0.00000 0.00000 -0.00001 -0.00001 -3.12418 D90 0.01759 0.00000 0.00000 -0.00001 -0.00000 0.01759 D91 0.01580 0.00000 0.00000 -0.00001 -0.00000 0.01580 D92 -3.12561 0.00000 0.00000 -0.00001 -0.00000 -3.12562 D93 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D106 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 -0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.852971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699227 2.560510 2 9 0 -3.564196 -1.141112 1.726130 3 9 0 -6.997835 -1.095844 -1.446799 4 8 0 -0.865135 0.299076 -1.248636 5 7 0 -2.138661 2.031013 0.744876 6 7 0 1.551825 -1.018692 0.226082 7 7 0 -1.836886 2.740383 -0.362863 8 7 0 -3.519321 3.728129 0.763267 9 7 0 8.662010 0.908847 -1.677643 10 6 0 -1.555347 -0.206467 -0.134787 11 6 0 -0.883259 -1.559386 0.254232 12 6 0 -1.436206 0.798077 1.034061 13 6 0 -3.029948 -0.451161 -0.476841 14 6 0 -0.800269 -2.502930 -0.946762 15 6 0 0.480484 -1.380412 0.864383 16 6 0 -3.962136 -0.902155 0.458151 17 6 0 -3.507681 -0.230961 -1.770221 18 6 0 2.651603 -0.963640 1.052161 19 6 0 -5.296489 -1.126395 0.164202 20 6 0 -4.838477 -0.442001 -2.116395 21 6 0 -3.143216 2.630379 1.400099 22 6 0 2.402604 -1.301844 2.359315 23 6 0 -5.711757 -0.886711 -1.136770 24 6 0 3.948685 -0.565171 0.487657 25 6 0 -2.694734 3.745793 -0.308759 26 6 0 5.110008 -0.509868 1.272881 27 6 0 4.036700 -0.229477 -0.871106 28 6 0 6.322521 -0.131831 0.722075 29 6 0 5.244338 0.150048 -1.433795 30 6 0 6.396681 0.201010 -0.638255 31 6 0 7.645447 0.591236 -1.211216 32 1 0 -1.524020 -2.012520 1.016878 33 1 0 -0.379388 1.029937 1.189467 34 1 0 -1.852686 0.390290 1.955053 35 1 0 -0.145850 -2.084488 -1.712884 36 1 0 -1.791238 -2.664046 -1.378791 37 1 0 -0.399259 -3.470747 -0.634972 38 1 0 -1.068403 1.252676 -1.303761 39 1 0 -2.801791 0.108790 -2.519683 40 1 0 -5.983365 -1.475436 0.925925 41 1 0 -5.196858 -0.267920 -3.124653 42 1 0 -3.555690 2.243217 2.321496 43 1 0 3.085089 -1.341541 3.196202 44 1 0 -2.716484 4.514499 -1.069156 45 1 0 5.073569 -0.764744 2.326771 46 1 0 3.139877 -0.270733 -1.478721 47 1 0 7.214256 -0.092871 1.338407 48 1 0 5.301298 0.407746 -2.486041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595140 4.267119 6.292462 0.000000 5 N 5.055932 3.613501 6.179987 2.931820 0.000000 6 N 2.560020 5.332805 8.712128 3.122980 4.815552 7 N 5.912222 4.734289 6.521269 2.772882 1.349577 8 N 7.136072 4.963731 6.344696 4.780258 2.187867 9 N 9.345861 12.855665 15.789326 9.556274 11.125752 10 C 3.848774 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363680 2.390151 3.835066 12 C 3.653938 2.961039 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918407 4.078994 6.374932 2.818967 5.020914 15 C 1.746932 4.142380 7.832484 3.015995 4.302561 16 C 5.222131 1.350269 3.589125 3.734635 3.465653 17 C 6.248920 3.613314 3.610235 2.745184 3.649172 18 C 2.535307 6.254749 9.968647 4.388116 5.657650 19 C 6.530301 2.332526 2.343253 4.864667 4.503142 20 C 7.395838 4.108229 2.353443 4.133963 4.646685 21 C 5.937881 3.808893 6.070226 4.200051 1.340778 22 C 1.710430 6.002455 10.143825 5.124293 5.859816 23 C 7.489975 3.587887 1.339347 4.990826 4.982040 24 C 3.975775 7.636027 11.128792 5.189846 6.622848 25 C 7.053746 5.364566 6.576721 4.013809 2.088021 26 C 4.698072 8.708946 12.423361 6.535654 7.699226 27 C 4.973002 8.083955 11.083454 4.944682 6.771728 28 C 6.072588 9.988691 13.530159 7.465372 8.733271 29 C 6.289888 9.446825 12.305414 6.114095 7.924224 30 C 6.761257 10.325245 13.481418 7.288083 8.838214 31 C 8.185533 11.716874 14.742029 8.515677 10.081072 32 H 2.767223 2.329100 6.072285 3.303053 4.099015 33 H 3.256731 3.891589 7.434560 2.591227 2.072404 34 H 3.393054 2.308000 6.344584 3.353684 2.058709 35 H 4.383492 4.939825 6.928053 2.532642 5.191265 36 H 4.786742 3.886290 5.438064 3.107201 5.164712 37 H 3.830525 4.584630 7.059776 3.847752 5.932864 38 H 5.192036 4.597765 6.379198 0.976581 2.438888 39 H 6.457627 4.491152 4.495443 2.324307 3.846041 40 H 6.933696 2.569917 2.608268 5.837284 5.206698 41 H 8.351585 5.192123 2.596954 4.754445 5.441591 42 H 5.843731 3.436309 6.098995 4.874897 2.130430 43 H 2.445228 6.812803 11.103296 6.168670 6.683614 44 H 7.988092 6.365389 7.067427 4.607548 3.129264 45 H 4.428417 8.666800 12.651809 7.013092 7.895247 46 H 4.905285 7.481525 10.171284 4.051881 6.172956 47 H 6.770906 10.836243 14.517122 8.492525 9.609382 48 H 7.114107 9.936717 12.434206 6.290301 8.272051 6 7 8 9 10 6 N 0.000000 7 N 5.095180 0.000000 8 N 6.966879 2.252643 0.000000 9 N 7.608831 10.738249 12.739358 0.000000 10 C 3.231789 2.969041 4.488289 10.393206 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589124 2.425798 3.605261 10.456557 1.545803 13 C 4.669994 3.409155 4.386777 11.831882 1.533403 14 C 3.018422 5.376601 7.010246 10.085094 2.550135 15 C 1.298477 4.884392 6.488903 8.867918 2.553644 16 C 5.520073 4.296375 4.661407 12.930987 2.574527 17 C 5.495848 3.687967 4.700329 12.223302 2.546930 18 C 1.376571 5.989041 7.757349 6.861708 4.436280 19 C 6.849441 5.215230 5.204192 14.225833 3.864169 20 C 6.830501 4.712960 5.236661 13.574994 3.842030 21 C 6.061142 2.196960 1.323656 12.320696 3.595121 22 C 2.314019 6.459344 7.932036 7.769450 4.804766 23 C 7.391509 5.363709 5.451025 14.495577 4.329254 24 C 2.453373 6.717358 8.618556 5.392281 5.550718 25 C 6.404657 1.322755 1.352588 11.785489 4.116895 26 C 3.743709 7.842138 9.627339 4.830638 6.819131 27 C 2.828654 6.601317 8.684887 4.831126 5.640362 28 C 4.877711 8.717948 10.571795 3.509255 7.924683 29 C 4.213763 7.615803 9.717586 3.509376 6.931829 30 C 5.070244 8.620666 10.617530 2.590961 7.978363 31 C 6.464512 9.759773 11.763959 1.162684 9.297830 32 H 3.327744 4.958997 6.082811 10.933894 2.142228 33 H 2.975663 2.731237 4.161859 9.485877 2.159913 34 H 4.070045 3.300896 3.916529 11.136616 2.193617 35 H 2.788837 5.287867 7.162273 9.302671 2.829141 36 H 4.056954 5.499277 6.959497 11.051030 2.764577 37 H 3.249727 6.381140 7.969547 10.118034 3.498893 38 H 3.790136 1.920709 4.050614 9.743662 1.932024 39 H 5.269195 3.536693 4.938849 11.522493 2.709380 40 H 7.581390 6.052056 5.759779 15.064872 4.726809 41 H 7.572041 5.288363 5.822238 13.983806 4.712078 42 H 6.412295 3.226026 2.152757 12.924622 4.004454 43 H 3.358086 7.318120 8.674040 7.740844 5.823876 44 H 7.107201 2.102387 2.149581 11.951616 4.950637 45 H 4.108536 8.202099 9.821824 5.631443 7.093199 46 H 2.446978 5.922847 8.084697 5.650216 4.884201 47 H 5.844444 9.635601 11.407914 3.492276 8.893208 48 H 4.842405 7.804022 9.969267 3.492706 7.274562 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066277 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154841 3.098836 1.395199 3.812304 4.486717 17 C 3.570814 3.635096 1.396263 3.629051 4.916080 18 C 3.672444 4.451309 5.905972 4.275572 2.218719 19 C 4.435334 4.400231 2.450324 4.831676 5.824792 20 C 4.744700 4.799856 2.441106 4.682157 6.169036 21 C 4.896381 2.530849 3.609933 6.111303 5.431818 22 C 3.910831 4.571917 6.187089 4.757220 2.436296 23 C 5.069692 5.082456 2.795945 5.174068 6.526271 24 C 4.938687 5.581581 7.045890 5.325882 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679871 8.326095 6.620459 4.728341 27 C 5.219295 5.885425 7.081109 5.345145 4.121073 28 C 7.360710 7.820480 9.434408 7.690335 5.975667 29 C 6.581721 7.151219 8.351110 6.619121 5.506200 30 C 7.542748 8.031640 9.450541 7.694319 6.305569 31 C 8.916924 9.357375 10.751277 8.998550 7.715710 32 H 1.094319 2.812020 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125480 35 H 2.165421 4.185679 3.537454 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718735 38 H 3.220142 2.409845 2.726631 3.782053 3.746072 39 H 3.762736 3.868984 2.130447 3.647088 4.943982 40 H 5.144832 5.084998 3.426304 5.605995 6.464840 41 H 5.629555 5.707342 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920046 6.387470 5.616456 43 H 4.944738 5.449305 7.188721 5.797325 3.496120 44 H 6.481061 4.458075 5.010676 7.275381 6.979195 45 H 6.356939 6.818408 8.580535 6.945450 4.859430 46 H 4.566111 5.328880 6.253244 4.559652 3.714013 47 H 8.300352 8.701546 10.409957 8.675424 6.872127 48 H 7.044676 7.611665 8.613029 6.933292 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814648 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286144 6.827735 4.503041 4.967813 22 C 6.654629 7.289124 1.372965 8.007830 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918050 7.797890 1.469647 9.267839 9.165723 25 C 4.878307 4.314085 7.253563 5.543558 5.039921 26 C 9.117098 9.143458 2.509658 10.483533 10.510193 27 C 8.136387 7.597769 2.481219 9.433172 8.964635 28 C 10.316842 10.141708 3.778426 11.674835 11.520460 29 C 9.457577 8.766766 3.760659 10.737409 10.123222 30 C 10.474930 9.978192 4.270776 11.795600 11.350204 31 C 11.821716 11.197354 5.699034 13.127671 12.559271 32 H 2.736694 3.857043 4.305487 3.967845 4.823853 33 H 4.135685 4.487297 3.630441 5.466153 5.742718 34 H 2.891524 4.123424 4.789254 4.167405 5.117064 35 H 4.547015 3.839369 4.089928 5.565113 4.988119 36 H 3.345358 3.003214 5.342259 4.126983 3.842813 37 H 4.526221 4.631122 4.294154 5.487944 5.574457 38 H 4.015137 2.892895 4.929591 5.068689 4.212572 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152400 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678399 4.781842 7.101101 4.363323 5.343297 43 H 7.573201 8.328467 2.219827 8.915726 9.582055 44 H 5.764066 4.861777 7.957786 6.324341 5.492400 45 H 9.227925 9.524081 2.744106 10.599322 10.867132 46 H 7.388420 6.654064 2.669062 8.637339 8.005629 47 H 11.240175 11.164343 4.653814 12.608159 12.542963 48 H 9.807921 8.861064 4.628224 11.031341 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831931 2.536958 9.801341 0.000000 25 C 2.089372 7.653764 5.590002 7.959504 0.000000 26 C 8.831368 3.022847 11.093198 1.402964 9.029189 27 C 8.055330 3.775693 9.774198 1.402382 7.837806 28 C 9.883810 4.406272 12.200369 2.424425 9.869624 29 C 9.194241 4.956927 11.009047 2.425332 8.787716 30 C 10.053176 5.215040 12.167412 2.801321 9.763600 31 C 11.285934 6.619655 13.438927 4.229598 10.848272 32 H 4.932055 4.210175 4.841775 5.685542 6.023790 33 H 3.200708 3.813820 6.125282 4.665739 3.870579 34 H 2.644134 4.597199 5.107106 6.059872 4.134403 35 H 6.395689 4.867233 5.722403 4.890390 6.516176 36 H 6.130336 5.780773 4.311376 6.390275 6.561045 37 H 6.992464 4.639002 5.928885 5.348578 7.579847 38 H 3.676108 5.656111 5.115232 5.628936 3.138569 39 H 4.673294 7.271880 3.372147 7.420730 4.257633 40 H 5.014878 8.509360 2.162193 9.983299 6.292913 41 H 5.752474 9.428400 2.144692 9.837586 5.504523 42 H 1.081204 6.933265 5.138549 8.219833 3.149161 43 H 7.602232 1.080621 9.816620 2.946992 8.460028 44 H 3.135160 8.472858 6.176512 8.523567 1.081474 45 H 8.938744 2.724627 11.328471 2.165072 9.361490 46 H 7.495419 4.041940 8.879627 2.146510 7.179413 47 H 10.709675 5.065162 13.184783 3.407462 10.753445 48 H 9.557824 5.899373 11.170655 3.408667 8.934185 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701879 5.033280 6.817898 6.267536 7.067022 34 H 7.053705 6.561718 8.284132 7.868275 8.649458 35 H 6.246460 4.652244 7.182041 5.841676 7.013062 36 H 7.700587 6.336381 8.755503 7.577696 8.706259 37 H 6.539016 5.499030 7.627075 6.752664 7.724417 38 H 6.922313 5.333483 7.787595 6.409634 7.568116 39 H 8.795615 7.042526 9.686070 8.119178 9.389364 40 H 11.140719 10.255897 12.380697 11.587570 12.590578 41 H 11.208405 9.504659 12.145449 10.585475 11.866432 42 H 9.152782 8.599495 10.284846 9.794083 10.582081 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590797 8.255302 10.319908 9.086038 10.091662 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387711 3.255228 0.000000 34 H 10.013998 2.600324 1.779291 0.000000 35 H 8.253210 3.058780 4.263546 4.742528 0.000000 36 H 9.983784 2.497023 4.715377 4.521865 1.776177 37 H 9.030452 2.473889 4.856453 4.871169 1.774211 38 H 8.739408 4.031682 2.596255 3.461022 3.486424 39 H 10.539905 4.317397 4.524858 4.582936 3.537713 40 H 13.949301 4.492492 6.144176 4.647854 6.435125 41 H 13.012462 5.803934 6.595763 6.117200 5.550288 42 H 11.860631 4.892955 3.583635 2.543196 6.828782 43 H 6.630069 5.142330 4.653331 5.377854 5.923687 44 H 11.080694 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841122 5.852271 7.031734 6.730741 46 H 4.595075 5.569001 4.603932 6.095361 3.760391 47 H 2.674790 8.952424 7.677650 9.100721 8.212677 48 H 2.674674 8.044445 6.794606 8.420398 6.039903 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983571 4.817236 0.000000 39 H 3.164091 4.705038 2.406569 0.000000 40 H 4.929345 6.131876 6.047391 4.950192 0.000000 41 H 4.515275 6.282800 4.761512 2.498849 4.299288 42 H 6.394267 7.166111 4.506690 5.344264 4.655062 43 H 6.816022 5.599295 6.650649 8.332476 9.349275 44 H 7.244547 8.325996 3.662062 4.639136 7.108599 45 H 8.028955 6.785737 7.414484 9.288298 11.167956 46 H 5.482136 4.845357 4.478951 6.044092 9.511423 47 H 9.751565 8.559783 8.797386 10.735302 13.276250 48 H 7.808071 7.139014 6.533360 8.108672 11.938656 41 42 43 44 45 41 H 0.000000 42 H 6.217699 0.000000 43 H 10.473611 7.597076 0.000000 44 H 5.766182 4.166474 9.281419 0.000000 45 H 11.638150 9.138489 2.245586 10.004382 0.000000 46 H 8.497661 8.098902 4.796304 7.573846 4.297090 47 H 13.190348 11.064155 4.696871 11.209095 2.451697 48 H 10.539242 10.243418 6.345035 9.119091 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2644269652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2442 664. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000475 -0.000002897 -0.000001921 2 9 0.000000269 -0.000002211 -0.000000860 3 9 -0.000000229 0.000001161 -0.000000265 4 8 -0.000000122 0.000001414 0.000000582 5 7 0.000000092 -0.000001068 0.000002578 6 7 0.000000301 -0.000000149 -0.000001310 7 7 -0.000000345 0.000000159 0.000003801 8 7 -0.000000267 -0.000000919 0.000004678 9 7 -0.000000266 0.000002460 0.000000003 10 6 -0.000000100 0.000000103 0.000000072 11 6 0.000000076 -0.000000341 -0.000001576 12 6 0.000000017 -0.000001165 0.000001205 13 6 -0.000000131 0.000000254 0.000000035 14 6 0.000000003 0.000000998 -0.000002662 15 6 0.000000116 -0.000001030 -0.000001447 16 6 0.000000186 -0.000000804 -0.000000354 17 6 -0.000000192 0.000001783 0.000000341 18 6 0.000000186 -0.000001072 -0.000001263 19 6 0.000000155 -0.000000561 -0.000000437 20 6 -0.000000257 0.000002108 0.000000197 21 6 0.000000243 -0.000001987 0.000003448 22 6 0.000000393 -0.000002557 -0.000001782 23 6 -0.000000023 0.000000932 -0.000000135 24 6 0.000000078 -0.000000338 -0.000000964 25 6 -0.000000254 0.000000177 0.000004755 26 6 0.000000267 -0.000001142 -0.000001165 27 6 -0.000000145 0.000001234 -0.000000643 28 6 0.000000038 -0.000000463 -0.000000814 29 6 -0.000000205 0.000001975 -0.000000501 30 6 -0.000000048 0.000001113 -0.000000455 31 6 -0.000000234 0.000001845 -0.000000220 32 1 0.000000255 -0.000001266 -0.000002001 33 1 0.000000086 -0.000001425 0.000001342 34 1 0.000000245 -0.000002398 0.000000800 35 1 -0.000000079 0.000001940 -0.000002283 36 1 -0.000000012 0.000001443 -0.000002712 37 1 0.000000148 0.000000666 -0.000003815 38 1 -0.000000235 0.000001370 0.000001688 39 1 -0.000000374 0.000002684 0.000000603 40 1 0.000000198 -0.000001475 -0.000000791 41 1 -0.000000397 0.000003229 0.000000479 42 1 0.000000105 -0.000002946 0.000003232 43 1 0.000000459 -0.000003479 -0.000001883 44 1 -0.000000448 0.000001045 0.000005651 45 1 0.000000339 -0.000002347 -0.000001481 46 1 -0.000000181 0.000001876 -0.000000652 47 1 0.000000165 -0.000001092 -0.000000954 48 1 -0.000000353 0.000003164 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000043 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 45 DE= -2.14D-11 DEPred=-8.85D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 ITU= 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00168 0.00282 0.00310 0.00497 Eigenvalues --- 0.00538 0.01007 0.01233 0.01381 0.01501 Eigenvalues --- 0.01801 0.01854 0.01898 0.02010 0.02069 Eigenvalues --- 0.02094 0.02137 0.02161 0.02162 0.02180 Eigenvalues --- 0.02194 0.02206 0.02210 0.02213 0.02238 Eigenvalues --- 0.02255 0.02269 0.02277 0.02297 0.02474 Eigenvalues --- 0.02518 0.02892 0.03150 0.03877 0.04375 Eigenvalues --- 0.04842 0.04975 0.05303 0.05586 0.05664 Eigenvalues --- 0.05687 0.05771 0.05933 0.06417 0.07158 Eigenvalues --- 0.07360 0.08295 0.08833 0.09309 0.12320 Eigenvalues --- 0.13285 0.14344 0.15215 0.15364 0.15636 Eigenvalues --- 0.15952 0.15994 0.16005 0.16010 0.16022 Eigenvalues --- 0.16033 0.16063 0.16114 0.16429 0.16881 Eigenvalues --- 0.18172 0.18913 0.19610 0.21407 0.21925 Eigenvalues --- 0.22134 0.22485 0.22771 0.23445 0.23564 Eigenvalues --- 0.24023 0.24227 0.24587 0.24783 0.24985 Eigenvalues --- 0.25141 0.25339 0.25875 0.26596 0.26774 Eigenvalues --- 0.27644 0.28396 0.29551 0.30012 0.31071 Eigenvalues --- 0.32248 0.33045 0.33738 0.34426 0.34452 Eigenvalues --- 0.34513 0.34531 0.34757 0.35033 0.35233 Eigenvalues --- 0.35282 0.35399 0.35425 0.35468 0.35517 Eigenvalues --- 0.35600 0.35615 0.35851 0.36070 0.36263 Eigenvalues --- 0.36982 0.41054 0.41742 0.42394 0.42651 Eigenvalues --- 0.43235 0.43372 0.44249 0.45280 0.45953 Eigenvalues --- 0.46327 0.46535 0.47388 0.47645 0.47812 Eigenvalues --- 0.48144 0.48910 0.49227 0.50585 0.52306 Eigenvalues --- 0.53176 0.54467 0.55689 0.56916 0.61179 Eigenvalues --- 0.63513 0.64863 1.26840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.86666806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62956 0.37044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45376 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89637 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 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1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 -0.00000 0.00000 0.00000 2.12501 A64 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 0.00000 2.11046 A73 2.07377 0.00000 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-3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000008 0.000004 NO Predicted change in Energy=-2.919684D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699214 2.560514 2 9 0 -3.564197 -1.141118 1.726127 3 9 0 -6.997831 -1.095852 -1.446807 4 8 0 -0.865134 0.299083 -1.248631 5 7 0 -2.138668 2.031014 0.744881 6 7 0 1.551827 -1.018690 0.226082 7 7 0 -1.836889 2.740387 -0.362855 8 7 0 -3.519333 3.728126 0.763269 9 7 0 8.662015 0.908828 -1.677651 10 6 0 -1.555348 -0.206463 -0.134784 11 6 0 -0.883258 -1.559382 0.254234 12 6 0 -1.436211 0.798078 1.034067 13 6 0 -3.029948 -0.451160 -0.476841 14 6 0 -0.800267 -2.502925 -0.946760 15 6 0 0.480486 -1.380406 0.864385 16 6 0 -3.962136 -0.902160 0.458148 17 6 0 -3.507679 -0.230958 -1.770222 18 6 0 2.651604 -0.963635 1.052161 19 6 0 -5.296488 -1.126403 0.164196 20 6 0 -4.838474 -0.442001 -2.116398 21 6 0 -3.143228 2.630376 1.400100 22 6 0 2.402604 -1.301831 2.359317 23 6 0 -5.711754 -0.886716 -1.136776 24 6 0 3.948687 -0.565170 0.487656 25 6 0 -2.694740 3.745794 -0.308753 26 6 0 5.110011 -0.509868 1.272879 27 6 0 4.036702 -0.229480 -0.871108 28 6 0 6.322524 -0.131835 0.722072 29 6 0 5.244341 0.150040 -1.433799 30 6 0 6.396684 0.201001 -0.638260 31 6 0 7.645451 0.591221 -1.211222 32 1 0 -1.524018 -2.012516 1.016880 33 1 0 -0.379394 1.029940 1.189476 34 1 0 -1.852693 0.390289 1.955056 35 1 0 -0.145850 -2.084481 -1.712883 36 1 0 -1.791236 -2.664043 -1.378789 37 1 0 -0.399255 -3.470742 -0.634972 38 1 0 -1.068402 1.252684 -1.303753 39 1 0 -2.801789 0.108797 -2.519682 40 1 0 -5.983363 -1.475447 0.925918 41 1 0 -5.196854 -0.267917 -3.124656 42 1 0 -3.555706 2.243211 2.321494 43 1 0 3.085089 -1.341524 3.196205 44 1 0 -2.716488 4.514502 -1.069149 45 1 0 5.073572 -0.764741 2.326770 46 1 0 3.139879 -0.270735 -1.478722 47 1 0 7.214260 -0.092877 1.338403 48 1 0 5.301302 0.407734 -2.486045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595135 4.267119 6.292463 0.000000 5 N 5.055926 3.613503 6.179988 2.931819 0.000000 6 N 2.560020 5.332807 8.712128 3.122980 4.815558 7 N 5.912214 4.734292 6.521273 2.772881 1.349577 8 N 7.136067 4.963733 6.344694 4.780256 2.187867 9 N 9.345861 12.855670 15.789326 9.556276 11.125768 10 C 3.848771 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653933 2.961039 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417632 2.906574 14 C 3.918409 4.078989 6.374928 2.818968 5.020913 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248919 3.613314 3.610235 2.745186 3.649171 18 C 2.535307 6.254751 9.968647 4.388114 5.657654 19 C 6.530301 2.332526 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133965 4.646685 21 C 5.937877 3.808895 6.070224 4.200049 1.340778 22 C 1.710430 6.002456 10.143826 5.124288 5.859814 23 C 7.489975 3.587887 1.339347 4.990828 4.982041 24 C 3.975775 7.636030 11.128793 5.189845 6.622856 25 C 7.053738 5.364569 6.576723 4.013807 2.088021 26 C 4.698073 8.708949 12.423362 6.535654 7.699235 27 C 4.973002 8.083958 11.083454 4.944683 6.771739 28 C 6.072589 9.988696 13.530160 7.465373 8.733282 29 C 6.289889 9.446829 12.305413 6.114097 7.924237 30 C 6.761257 10.325249 13.481418 7.288084 8.838228 31 C 8.185533 11.716878 14.742029 8.515679 10.081088 32 H 2.767223 2.329097 6.072286 3.303053 4.099014 33 H 3.256722 3.891588 7.434560 2.591227 2.072404 34 H 3.393051 2.308000 6.344583 3.353684 2.058709 35 H 4.383495 4.939820 6.928047 2.532643 5.191265 36 H 4.786744 3.886283 5.438059 3.107205 5.164711 37 H 3.830530 4.584625 7.059772 3.847753 5.932863 38 H 5.192029 4.597766 6.379201 0.976581 2.438887 39 H 6.457626 4.491152 4.495443 2.324309 3.846039 40 H 6.933697 2.569917 2.608268 5.837285 5.206700 41 H 8.351585 5.192123 2.596954 4.754447 5.441590 42 H 5.843729 3.436309 6.098989 4.874895 2.130430 43 H 2.445228 6.812804 11.103297 6.168664 6.683610 44 H 7.988084 6.365392 7.067431 4.607546 3.129264 45 H 4.428417 8.666804 12.651810 7.013090 7.895253 46 H 4.905285 7.481528 10.171283 4.051883 6.172967 47 H 6.770906 10.836248 14.517124 8.492525 9.609393 48 H 7.114107 9.936720 12.434205 6.290304 8.272066 6 7 8 9 10 6 N 0.000000 7 N 5.095184 0.000000 8 N 6.966886 2.252643 0.000000 9 N 7.608830 10.738262 12.739379 0.000000 10 C 3.231791 2.969041 4.488288 10.393211 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589131 2.425797 3.605261 10.456570 1.545803 13 C 4.669995 3.409157 4.386775 11.831885 1.533403 14 C 3.018420 5.376602 7.010243 10.085090 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520074 4.296378 4.661407 12.930990 2.574527 17 C 5.495849 3.687968 4.700325 12.223303 2.546930 18 C 1.376571 5.989041 7.757354 6.861708 4.436282 19 C 6.849442 5.215234 5.204192 14.225835 3.864169 20 C 6.830501 4.712963 5.236657 13.574994 3.842030 21 C 6.061150 2.196960 1.323656 12.320716 3.595120 22 C 2.314018 6.459338 7.932035 7.769450 4.804764 23 C 7.391510 5.363712 5.451023 14.495578 4.329255 24 C 2.453372 6.717363 8.618566 5.392281 5.550721 25 C 6.404662 1.322755 1.352588 11.785506 4.116894 26 C 3.743709 7.842143 9.627351 4.830638 6.819134 27 C 2.828654 6.601325 8.684900 4.831126 5.640366 28 C 4.877711 8.717956 10.571810 3.509255 7.924686 29 C 4.213763 7.615815 9.717602 3.509376 6.931833 30 C 5.070244 8.620676 10.617547 2.590961 7.978367 31 C 6.464512 9.759785 11.763978 1.162684 9.297834 32 H 3.327744 4.958996 6.082810 10.933894 2.142227 33 H 2.975672 2.731236 4.161860 9.485893 2.159913 34 H 4.070053 3.300896 3.916529 11.136630 2.193617 35 H 2.788836 5.287867 7.162270 9.302668 2.829140 36 H 4.056953 5.499279 6.959494 11.051026 2.764578 37 H 3.249722 6.381140 7.969546 10.118025 3.498893 38 H 3.790137 1.920709 4.050612 9.743667 1.932024 39 H 5.269195 3.536693 4.938843 11.522494 2.709381 40 H 7.581391 6.052061 5.759781 15.064875 4.726809 41 H 7.572041 5.288365 5.822233 13.983805 4.712078 42 H 6.412304 3.226026 2.152757 12.924645 4.004452 43 H 3.358086 7.318112 8.674037 7.740844 5.823874 44 H 7.107204 2.102387 2.149581 11.951632 4.950636 45 H 4.108536 8.202102 9.821833 5.631443 7.093201 46 H 2.446978 5.922857 8.084709 5.650215 4.884205 47 H 5.844444 9.635608 11.407930 3.492276 8.893211 48 H 4.842405 7.804036 9.969285 3.492705 7.274566 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486717 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451314 5.905973 4.275572 2.218719 19 C 4.435333 4.400231 2.450324 4.831671 5.824792 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896380 2.530850 3.609931 6.111301 5.431820 22 C 3.910831 4.571916 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581589 7.045892 5.325880 3.582590 25 C 5.634120 3.475067 4.213673 6.560684 6.142983 26 C 6.169148 6.679879 8.326097 6.620458 4.728341 27 C 5.219295 5.885435 7.081111 5.345142 4.121073 28 C 7.360710 7.820490 9.434410 7.690333 5.975667 29 C 6.581721 7.151231 8.351112 6.619118 5.506200 30 C 7.542748 8.031652 9.450543 7.694315 6.305569 31 C 8.916924 9.357388 10.751280 8.998546 7.715710 32 H 1.094319 2.812018 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440970 37 H 2.162925 4.699339 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746070 39 H 3.762737 3.868984 2.130447 3.647090 4.943982 40 H 5.144830 5.084998 3.426304 5.605990 6.464840 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920043 6.387467 5.616459 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481060 4.458074 5.010676 7.275380 6.979193 45 H 6.356939 6.818414 8.580536 6.945449 4.859430 46 H 4.566111 5.328890 6.253245 4.559649 3.714013 47 H 8.300352 8.701556 10.409960 8.675421 6.872128 48 H 7.044675 7.611678 8.613032 6.933287 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286140 6.827742 4.503040 4.967808 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918052 7.797891 1.469648 9.267840 9.165723 25 C 4.878309 4.314084 7.253566 5.543561 5.039921 26 C 9.117101 9.143459 2.509659 10.483535 10.510194 27 C 8.136389 7.597769 2.481219 9.433173 8.964634 28 C 10.316845 10.141709 3.778426 11.674838 11.520461 29 C 9.457579 8.766767 3.760659 10.737410 10.123222 30 C 10.474933 9.978193 4.270776 11.795601 11.350204 31 C 11.821719 11.197356 5.699034 13.127673 12.559271 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135684 4.487298 3.630447 5.466153 5.742718 34 H 2.891523 4.123423 4.789261 4.167404 5.117063 35 H 4.547010 3.839366 4.089928 5.565107 4.988115 36 H 3.345351 3.003215 5.342259 4.126976 3.842811 37 H 4.526217 4.631122 4.294152 5.487940 5.574456 38 H 4.015139 2.892898 4.929589 5.068692 4.212576 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152400 3.866126 8.651043 1.083443 3.410934 41 H 3.842301 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781836 7.101110 4.363319 5.343290 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764069 4.861777 7.957786 6.324345 5.492402 45 H 9.227927 9.524082 2.744105 10.599324 10.867133 46 H 7.388421 6.654065 2.669063 8.637339 8.005628 47 H 11.240178 11.164344 4.653814 12.608162 12.542964 48 H 9.807924 8.861065 4.628224 11.031342 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831942 2.536958 9.801341 0.000000 25 C 2.089372 7.653760 5.590004 7.959510 0.000000 26 C 8.831380 3.022847 11.093199 1.402964 9.029196 27 C 8.055343 3.775693 9.774198 1.402382 7.837816 28 C 9.883825 4.406272 12.200370 2.424425 9.869634 29 C 9.194257 4.956927 11.009047 2.425332 8.787730 30 C 10.053193 5.215040 12.167413 2.801321 9.763613 31 C 11.285953 6.619655 13.438928 4.229598 10.848287 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200708 3.813817 6.125282 4.665749 3.870579 34 H 2.644134 4.597201 5.107105 6.059882 4.134403 35 H 6.395687 4.867235 5.722397 4.890389 6.516175 36 H 6.130332 5.780775 4.311372 6.390274 6.561045 37 H 6.992463 4.639004 5.928882 5.348573 7.579846 38 H 3.676106 5.656104 5.115235 5.628936 3.138567 39 H 4.673289 7.271878 3.372147 7.420730 4.257630 40 H 5.014878 8.509361 2.162193 9.983301 6.292918 41 H 5.752469 9.428399 2.144692 9.837585 5.504522 42 H 1.081204 6.933269 5.138543 8.219846 3.149161 43 H 7.602231 1.080621 9.816620 2.946992 8.460022 44 H 3.135159 8.472852 6.176516 8.523571 1.081474 45 H 8.938755 2.724627 11.328473 2.165072 9.361495 46 H 7.495431 4.041940 8.879626 2.146511 7.179423 47 H 10.709690 5.065162 13.184784 3.407462 10.753455 48 H 9.557842 5.899373 11.170655 3.408667 8.934200 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701889 5.033294 6.817910 6.267551 7.067036 34 H 7.053715 6.561729 8.284144 7.868288 8.649471 35 H 6.246459 4.652242 7.182040 5.841672 7.013059 36 H 7.700586 6.336379 8.755501 7.577693 8.706256 37 H 6.539012 5.499023 7.627069 6.752656 7.724409 38 H 6.922313 5.333486 7.787596 6.409638 7.568120 39 H 8.795615 7.042527 9.686071 8.119178 9.389364 40 H 11.140722 10.255898 12.380699 11.587572 12.590580 41 H 11.208404 9.504657 12.145448 10.585473 11.866431 42 H 9.152797 8.599509 10.284864 9.794101 10.582100 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590802 8.255311 10.319916 9.086050 10.091674 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387727 3.255226 0.000000 34 H 10.014012 2.600322 1.779291 0.000000 35 H 8.253206 3.058780 4.263549 4.742529 0.000000 36 H 9.983781 2.497023 4.715378 4.521863 1.776177 37 H 9.030443 2.473889 4.856453 4.871169 1.774211 38 H 8.739413 4.031681 2.596254 3.461022 3.486425 39 H 10.539906 4.317399 4.524859 4.582936 3.537712 40 H 13.949303 4.492491 6.144176 4.647853 6.435119 41 H 13.012461 5.803936 6.595763 6.117199 5.550284 42 H 11.860652 4.892953 3.583636 2.543197 6.828780 43 H 6.630069 5.142330 4.653327 5.377855 5.923690 44 H 11.080709 6.955247 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852278 7.031743 6.730741 46 H 4.595074 5.569001 4.603946 6.095372 3.760388 47 H 2.674790 8.952424 7.677661 9.100733 8.212676 48 H 2.674674 8.044445 6.794623 8.420411 6.039899 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705040 2.406572 0.000000 40 H 4.929337 6.131871 6.047394 4.950192 0.000000 41 H 4.515275 6.282799 4.761516 2.498849 4.299288 42 H 6.394262 7.166110 4.506688 5.344259 4.655059 43 H 6.816023 5.599298 6.650641 8.332474 9.349276 44 H 7.244548 8.325995 3.662060 4.639133 7.108604 45 H 8.028954 6.785734 7.414482 9.288298 11.167959 46 H 5.482134 4.845351 4.478956 6.044092 9.511423 47 H 9.751563 8.559777 8.797386 10.735302 13.276253 48 H 7.808068 7.139005 6.533367 8.108672 11.938657 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473610 7.597078 0.000000 44 H 5.766182 4.166474 9.281411 0.000000 45 H 11.638150 9.138503 2.245587 10.004385 0.000000 46 H 8.497660 8.098915 4.796305 7.573855 4.297090 47 H 13.190348 11.064173 4.696871 11.209104 2.451697 48 H 10.539241 10.243437 6.345036 9.119106 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643001319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2652 655. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1448 402. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000543 -0.000002888 -0.000001892 2 9 0.000000231 -0.000002208 -0.000000851 3 9 -0.000000196 0.000001187 -0.000000243 4 8 -0.000000260 0.000001362 0.000000542 5 7 0.000000085 -0.000000957 0.000002548 6 7 0.000000302 -0.000000123 -0.000001348 7 7 -0.000000378 0.000000092 0.000003835 8 7 -0.000000181 -0.000000852 0.000004795 9 7 -0.000000303 0.000002446 0.000000036 10 6 -0.000000053 0.000000090 0.000000164 11 6 0.000000063 -0.000000411 -0.000001670 12 6 -0.000000028 -0.000001097 0.000001229 13 6 -0.000000112 0.000000300 -0.000000051 14 6 0.000000020 0.000000990 -0.000002662 15 6 0.000000076 -0.000000991 -0.000001442 16 6 0.000000210 -0.000000800 -0.000000341 17 6 -0.000000123 0.000001773 0.000000421 18 6 0.000000199 -0.000001033 -0.000001167 19 6 0.000000173 -0.000000540 -0.000000423 20 6 -0.000000237 0.000002104 0.000000191 21 6 0.000000228 -0.000002138 0.000003486 22 6 0.000000414 -0.000002574 -0.000001873 23 6 -0.000000075 0.000000908 -0.000000151 24 6 0.000000125 -0.000000373 -0.000000930 25 6 -0.000000296 0.000000179 0.000004641 26 6 0.000000054 -0.000001149 -0.000001259 27 6 -0.000000198 0.000001183 -0.000000589 28 6 0.000000007 -0.000000510 -0.000000687 29 6 -0.000000321 0.000001973 -0.000000558 30 6 -0.000000100 0.000001088 -0.000000376 31 6 0.000000065 0.000001971 -0.000000379 32 1 0.000000271 -0.000001316 -0.000001981 33 1 0.000000088 -0.000001446 0.000001335 34 1 0.000000255 -0.000002380 0.000000767 35 1 -0.000000078 0.000001949 -0.000002267 36 1 -0.000000001 0.000001450 -0.000002702 37 1 0.000000148 0.000000662 -0.000003807 38 1 -0.000000248 0.000001371 0.000001659 39 1 -0.000000340 0.000002689 0.000000585 40 1 0.000000195 -0.000001462 -0.000000806 41 1 -0.000000405 0.000003224 0.000000479 42 1 0.000000116 -0.000002913 0.000003214 43 1 0.000000453 -0.000003512 -0.000001885 44 1 -0.000000447 0.000001058 0.000005630 45 1 0.000000365 -0.000002351 -0.000001462 46 1 -0.000000178 0.000001874 -0.000000618 47 1 0.000000198 -0.000001077 -0.000000979 48 1 -0.000000327 0.000003183 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000053 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 46 DE= -5.28D-11 DEPred=-2.92D-12 R= 1.81D+01 Trust test= 1.81D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 ITU= -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00173 0.00273 0.00316 0.00501 Eigenvalues --- 0.00537 0.01009 0.01235 0.01384 0.01499 Eigenvalues --- 0.01800 0.01854 0.01895 0.02002 0.02068 Eigenvalues --- 0.02094 0.02137 0.02160 0.02162 0.02181 Eigenvalues --- 0.02193 0.02207 0.02210 0.02213 0.02238 Eigenvalues --- 0.02255 0.02269 0.02277 0.02298 0.02474 Eigenvalues --- 0.02518 0.02903 0.03168 0.03882 0.04485 Eigenvalues --- 0.04844 0.04975 0.05280 0.05586 0.05667 Eigenvalues --- 0.05688 0.05789 0.05961 0.06406 0.07162 Eigenvalues --- 0.07366 0.08304 0.08826 0.09310 0.12309 Eigenvalues --- 0.13287 0.14387 0.15137 0.15357 0.15611 Eigenvalues --- 0.15957 0.15993 0.16005 0.16010 0.16021 Eigenvalues --- 0.16033 0.16068 0.16119 0.16427 0.16842 Eigenvalues --- 0.18199 0.18879 0.19605 0.21411 0.21925 Eigenvalues --- 0.22240 0.22485 0.22760 0.23442 0.23563 Eigenvalues --- 0.24018 0.24238 0.24596 0.24761 0.24982 Eigenvalues --- 0.25137 0.25352 0.25874 0.26628 0.26755 Eigenvalues --- 0.27683 0.28343 0.29573 0.30083 0.31055 Eigenvalues --- 0.32283 0.33068 0.33739 0.34427 0.34452 Eigenvalues --- 0.34513 0.34533 0.34759 0.35051 0.35217 Eigenvalues --- 0.35279 0.35400 0.35431 0.35470 0.35520 Eigenvalues --- 0.35599 0.35620 0.35852 0.36071 0.36263 Eigenvalues --- 0.37007 0.41159 0.41736 0.42339 0.42642 Eigenvalues --- 0.43247 0.43408 0.44212 0.45301 0.46040 Eigenvalues --- 0.46324 0.46538 0.47382 0.47647 0.47799 Eigenvalues --- 0.48156 0.48915 0.49256 0.50670 0.52365 Eigenvalues --- 0.53130 0.54467 0.55696 0.56887 0.61106 Eigenvalues --- 0.63499 0.64861 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.43513021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.96129337D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 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-0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.013755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699263 2.560501 2 9 0 -3.564191 -1.141099 1.726138 3 9 0 -6.997845 -1.095834 -1.446774 4 8 0 -0.865139 0.299060 -1.248650 5 7 0 -2.138643 2.031014 0.744861 6 7 0 1.551821 -1.018695 0.226082 7 7 0 -1.836872 2.740375 -0.362884 8 7 0 -3.519290 3.728141 0.763255 9 7 0 8.661998 0.908893 -1.677623 10 6 0 -1.555347 -0.206474 -0.134794 11 6 0 -0.883263 -1.559394 0.254227 12 6 0 -1.436194 0.798075 1.034048 13 6 0 -3.029951 -0.451163 -0.476839 14 6 0 -0.800275 -2.502940 -0.946766 15 6 0 0.480481 -1.380425 0.864379 16 6 0 -3.962136 -0.902148 0.458160 17 6 0 -3.507689 -0.230970 -1.770219 18 6 0 2.651599 -0.963653 1.052160 19 6 0 -5.296492 -1.126384 0.164219 20 6 0 -4.838488 -0.442006 -2.116385 21 6 0 -3.143188 2.630392 1.400089 22 6 0 2.402602 -1.301875 2.359310 23 6 0 -5.711765 -0.886706 -1.136753 24 6 0 3.948679 -0.565173 0.487661 25 6 0 -2.694712 3.745792 -0.308778 26 6 0 5.110003 -0.509875 1.272884 27 6 0 4.036692 -0.229461 -0.871098 28 6 0 6.322514 -0.131826 0.722083 29 6 0 5.244329 0.150076 -1.433783 30 6 0 6.396672 0.201032 -0.638243 31 6 0 7.645436 0.591271 -1.211199 32 1 0 -1.524026 -2.012525 1.016873 33 1 0 -0.379374 1.029928 1.189448 34 1 0 -1.852671 0.390294 1.955044 35 1 0 -0.145853 -2.084502 -1.712887 36 1 0 -1.791244 -2.664053 -1.378797 37 1 0 -0.399270 -3.470759 -0.634974 38 1 0 -1.068403 1.252661 -1.303779 39 1 0 -2.801801 0.108773 -2.519686 40 1 0 -5.983365 -1.475416 0.925948 41 1 0 -5.196873 -0.267929 -3.124642 42 1 0 -3.555657 2.243238 2.321492 43 1 0 3.085088 -1.341583 3.196195 44 1 0 -2.716462 4.514494 -1.069180 45 1 0 5.073565 -0.764764 2.326772 46 1 0 3.139869 -0.270714 -1.478713 47 1 0 7.214249 -0.092871 1.338415 48 1 0 5.301288 0.407786 -2.486026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744705 4.675404 0.000000 4 O 4.595154 4.267119 6.292461 0.000000 5 N 5.055950 3.613501 6.179991 2.931819 0.000000 6 N 2.560020 5.332798 8.712129 3.122981 4.815535 7 N 5.912242 4.734288 6.521270 2.772880 1.349577 8 N 7.136090 4.963735 6.344708 4.780259 2.187867 9 N 9.345861 12.855651 15.789329 9.556268 11.125711 10 C 3.848783 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086887 6.363679 2.390151 3.835066 12 C 3.653955 2.961039 6.377565 2.405376 1.448173 13 C 5.008012 2.369501 4.135282 2.417631 2.906576 14 C 3.918399 4.079002 6.374938 2.818963 5.020914 15 C 1.746932 4.142376 7.832482 3.016000 4.302559 16 C 5.222129 1.350269 3.589125 3.734634 3.465655 17 C 6.248923 3.613314 3.610235 2.745184 3.649175 18 C 2.535307 6.254740 9.968646 4.388123 5.657639 19 C 6.530296 2.332525 2.343253 4.864666 4.503144 20 C 7.395838 4.108229 2.353443 4.133962 4.646689 21 C 5.937896 3.808897 6.070237 4.200051 1.340778 22 C 1.710429 6.002447 10.143822 5.124305 5.859821 23 C 7.489972 3.587887 1.339347 4.990826 4.982043 24 C 3.975775 7.636016 11.128793 5.189848 6.622827 25 C 7.053765 5.364567 6.576727 4.013809 2.088021 26 C 4.698072 8.708933 12.423360 6.535659 7.699208 27 C 4.973001 8.083944 11.083457 4.944677 6.771694 28 C 6.072588 9.988678 13.530160 7.465374 8.733246 29 C 6.289888 9.446812 12.305417 6.114088 7.924185 30 C 6.761257 10.325231 13.481420 7.288080 8.838180 31 C 8.185533 11.716860 14.742032 8.515673 10.081034 32 H 2.767221 2.329102 6.072279 3.303053 4.099019 33 H 3.256753 3.891588 7.434561 2.591227 2.072404 34 H 3.393067 2.308000 6.344584 3.353684 2.058709 35 H 4.383485 4.939832 6.928065 2.532638 5.191263 36 H 4.786736 3.886303 5.438072 3.107193 5.164713 37 H 3.830511 4.584636 7.059779 3.847749 5.932864 38 H 5.192054 4.597765 6.379198 0.976581 2.438887 39 H 6.457632 4.491152 4.495443 2.324306 3.846044 40 H 6.933690 2.569917 2.608267 5.837283 5.206700 41 H 8.351585 5.192123 2.596954 4.754444 5.441595 42 H 5.843743 3.436315 6.099008 4.874898 2.130430 43 H 2.445228 6.812795 11.103292 6.168684 6.683624 44 H 7.988113 6.365389 7.067432 4.607547 3.129264 45 H 4.428417 8.666789 12.651806 7.013100 7.895237 46 H 4.905284 7.481515 10.171288 4.051871 6.172919 47 H 6.770906 10.836230 14.517122 8.492528 9.609359 48 H 7.114107 9.936704 12.434211 6.290289 8.272006 6 7 8 9 10 6 N 0.000000 7 N 5.095167 0.000000 8 N 6.966862 2.252643 0.000000 9 N 7.608831 10.738210 12.739302 0.000000 10 C 3.231784 2.969040 4.488291 10.393196 0.000000 11 C 2.494550 4.447270 5.930074 10.046716 1.559945 12 C 3.589108 2.425797 3.605261 10.456526 1.545803 13 C 4.669992 3.409155 4.386784 11.831877 1.533403 14 C 3.018428 5.376598 7.010249 10.085106 2.550135 15 C 1.298477 4.884392 6.488901 8.867918 2.553645 16 C 5.520069 4.296374 4.661414 12.930978 2.574527 17 C 5.495850 3.687968 4.700339 12.223303 2.546930 18 C 1.376571 5.989035 7.757336 6.861709 4.436279 19 C 6.849439 5.215230 5.204201 14.225828 3.864169 20 C 6.830503 4.712962 5.236673 13.574998 3.842029 21 C 6.061124 2.196959 1.323656 12.320644 3.595123 22 C 2.314018 6.459354 7.932039 7.769450 4.804770 23 C 7.391510 5.363709 5.451036 14.495578 4.329254 24 C 2.453372 6.717342 8.618530 5.392282 5.550714 25 C 6.404643 1.322755 1.352588 11.785440 4.116896 26 C 3.743708 7.842126 9.627315 4.830638 6.819128 27 C 2.828653 6.601285 8.684848 4.831127 5.640353 28 C 4.877711 8.717928 10.571761 3.509255 7.924677 29 C 4.213762 7.615766 9.717538 3.509377 6.931818 30 C 5.070244 8.620634 10.617485 2.590961 7.978354 31 C 6.464512 9.759737 11.763908 1.162684 9.297820 32 H 3.327745 4.958998 6.082816 10.933896 2.142228 33 H 2.975642 2.731238 4.161858 9.485839 2.159912 34 H 4.070028 3.300896 3.916529 11.136583 2.193617 35 H 2.788842 5.287863 7.162275 9.302682 2.829141 36 H 4.056959 5.499272 6.959502 11.051041 2.764576 37 H 3.249738 6.381138 7.969551 10.118056 3.498893 38 H 3.790133 1.920708 4.050614 9.743647 1.932024 39 H 5.269198 3.536695 4.938858 11.522498 2.709380 40 H 7.581387 6.052056 5.759787 15.064865 4.726809 41 H 7.572045 5.288365 5.822251 13.983815 4.712078 42 H 6.412276 3.226026 2.152757 12.924569 4.004457 43 H 3.358086 7.318136 8.674048 7.740844 5.823882 44 H 7.107188 2.102387 2.149581 11.951566 4.950637 45 H 4.108536 8.202097 9.821809 5.631443 7.093199 46 H 2.446977 5.922810 8.084656 5.650217 4.884189 47 H 5.844444 9.635585 11.407883 3.492276 8.893203 48 H 4.842404 7.803975 9.969211 3.492707 7.274548 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901886 3.066281 0.000000 15 C 1.504697 2.906594 3.871114 2.486086 0.000000 16 C 3.154841 3.098836 1.395199 3.812311 4.486714 17 C 3.570813 3.635098 1.396262 3.629052 4.916081 18 C 3.672445 4.451299 5.905971 4.275575 2.218719 19 C 4.435334 4.400232 2.450323 4.831683 5.824790 20 C 4.744698 4.799858 2.441106 4.682160 6.169037 21 C 4.896383 2.530849 3.609939 6.111306 5.431814 22 C 3.910831 4.571921 6.187090 4.757217 2.436296 23 C 5.069691 5.082457 2.795945 5.174074 6.526270 24 C 4.938687 5.581563 7.045888 5.325888 3.582590 25 C 5.634122 3.475067 4.213676 6.560684 6.142984 26 C 6.169148 6.679856 8.326093 6.620463 4.728341 27 C 5.219295 5.885397 7.081104 5.345155 4.121072 28 C 7.360710 7.820460 9.434404 7.690342 5.975667 29 C 6.581721 7.151188 8.351104 6.619133 5.506199 30 C 7.542748 8.031613 9.450536 7.694329 6.305568 31 C 8.916924 9.357346 10.751272 8.998561 7.715711 32 H 1.094319 2.812024 2.633788 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149907 2.579694 34 H 2.762936 1.089940 2.829857 4.230702 3.125475 35 H 2.165421 4.185676 3.537461 1.091009 2.744143 36 H 2.170591 4.234880 2.691617 1.092990 3.440970 37 H 2.162925 4.699339 4.007923 1.093020 2.718735 38 H 3.220142 2.409846 2.726631 3.782049 3.746077 39 H 3.762734 3.868985 2.130447 3.647086 4.943984 40 H 5.144832 5.084998 3.426304 5.606004 6.464837 41 H 5.629553 5.707344 3.426366 5.391521 7.027253 42 H 5.086776 2.870215 3.920054 6.387476 5.616451 43 H 4.944737 5.449313 7.188723 5.797320 3.496120 44 H 6.481061 4.458075 5.010678 7.275380 6.979195 45 H 6.356940 6.818399 8.580534 6.945452 4.859430 46 H 4.566111 5.328849 6.253238 4.559664 3.714012 47 H 8.300352 8.701528 10.409954 8.675429 6.872127 48 H 7.044676 7.611630 8.613023 6.933305 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640640 6.814651 0.000000 19 C 1.384626 2.782738 7.999191 0.000000 20 C 2.758261 1.391184 8.149429 2.424726 0.000000 21 C 3.746564 4.286152 6.827720 4.503049 4.967823 22 C 6.654625 7.289127 1.372965 8.007825 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918044 7.797893 1.469647 9.267834 9.165726 25 C 4.878310 4.314090 7.253556 5.543562 5.039928 26 C 9.117091 9.143461 2.509658 10.483528 10.510196 27 C 8.136380 7.597770 2.481218 9.433169 8.964638 28 C 10.316834 10.141710 3.778426 11.674830 11.520463 29 C 9.457569 8.766767 3.760659 10.737405 10.123226 30 C 10.474923 9.978194 4.270776 11.795595 11.350208 31 C 11.821708 11.197356 5.699035 13.127666 12.559275 32 H 2.736691 3.857038 4.305487 3.967841 4.823847 33 H 4.135684 4.487298 3.630428 5.466153 5.742719 34 H 2.891523 4.123424 4.789240 4.167405 5.117065 35 H 4.547023 3.839376 4.089930 5.565123 4.988128 36 H 3.345368 3.003213 5.342262 4.126995 3.842814 37 H 4.526225 4.631121 4.294159 5.487949 5.574457 38 H 4.015137 2.892895 4.929596 5.068689 4.212572 39 H 3.352001 1.084161 6.606644 3.866839 2.148047 40 H 2.152401 3.866126 8.651036 1.083443 3.410934 41 H 3.842302 2.165450 8.917859 3.400511 1.084124 42 H 3.678409 4.781852 7.101083 4.363335 5.343309 43 H 7.573196 8.328471 2.219827 8.915721 9.582056 44 H 5.764068 4.861782 7.957780 6.324344 5.492406 45 H 9.227918 9.524085 2.744105 10.599315 10.867135 46 H 7.388414 6.654065 2.669062 8.637336 8.005632 47 H 11.240167 11.164346 4.653813 12.608153 12.542966 48 H 9.807914 8.861064 4.628224 11.031337 10.182035 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040152 8.845211 0.000000 24 C 7.831905 2.536957 9.801341 0.000000 25 C 2.089372 7.653773 5.590008 7.959484 0.000000 26 C 8.831342 3.022847 11.093196 1.402964 9.029172 27 C 8.055292 3.775693 9.774199 1.402382 7.837771 28 C 9.883777 4.406272 12.200368 2.424425 9.869598 29 C 9.194196 4.956927 11.009048 2.425332 8.787673 30 C 10.053134 5.215040 12.167412 2.801321 9.763562 31 C 11.285887 6.619656 13.438928 4.229598 10.848227 32 H 4.932060 4.210174 4.841770 5.685542 6.023793 33 H 3.200706 3.813826 6.125283 4.665715 3.870580 34 H 2.644133 4.597197 5.107106 6.059851 4.134403 35 H 6.395691 4.867229 5.722414 4.890395 6.516175 36 H 6.130342 5.780771 4.311384 6.390280 6.561044 37 H 6.992468 4.638996 5.928888 5.348589 7.579847 38 H 3.676108 5.656125 5.115232 5.628934 3.138568 39 H 4.673301 7.271886 3.372147 7.420736 4.257639 40 H 5.014885 8.509353 2.162193 9.983293 6.292917 41 H 5.752485 9.428403 2.144692 9.837591 5.504530 42 H 1.081204 6.933261 5.138561 8.219804 3.149161 43 H 7.602236 1.080621 9.816617 2.946992 8.460043 44 H 3.135160 8.472869 6.176517 8.523549 1.081474 45 H 8.938727 2.724627 11.328469 2.165072 9.361484 46 H 7.495379 4.041939 8.879629 2.146510 7.179374 47 H 10.709643 5.065162 13.184781 3.407462 10.753422 48 H 9.557773 5.899373 11.170657 3.408668 8.934132 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411082 2.410197 1.402420 1.401205 0.000000 31 C 3.716398 3.716491 2.451647 2.451431 1.428278 32 H 6.806896 6.137209 8.074163 7.516195 8.389082 33 H 5.701861 5.033245 6.817874 6.267497 7.066988 34 H 7.053686 6.561690 8.284109 7.868244 8.649429 35 H 6.246463 4.652254 7.182047 5.841686 7.013070 36 H 7.700591 6.336389 8.755508 7.577706 8.706267 37 H 6.539025 5.499048 7.627087 6.752685 7.724435 38 H 6.922314 5.333470 7.787591 6.409617 7.568105 39 H 8.795621 7.042530 9.686076 8.119181 9.389368 40 H 11.140711 10.255892 12.380688 11.587565 12.590571 41 H 11.208410 9.504665 12.145455 10.585482 11.866439 42 H 9.152752 8.599456 10.284809 9.794038 10.582036 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590783 8.255268 10.319884 9.085994 10.091624 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788927 0.000000 33 H 8.387675 3.255232 0.000000 34 H 10.013967 2.600330 1.779291 0.000000 35 H 8.253220 3.058780 4.263538 4.742527 0.000000 36 H 9.983794 2.497024 4.715374 4.521869 1.776177 37 H 9.030472 2.473888 4.856449 4.871171 1.774212 38 H 8.739394 4.031682 2.596257 3.461023 3.486420 39 H 10.539910 4.317391 4.524860 4.582937 3.537717 40 H 13.949294 4.492489 6.144176 4.647853 6.435136 41 H 13.012470 5.803927 6.595764 6.117201 5.550296 42 H 11.860581 4.892962 3.583632 2.543196 6.828786 43 H 6.630070 5.142328 4.653343 5.377855 5.923681 44 H 11.080649 6.955250 4.765037 5.186626 7.111198 45 H 4.579365 6.841122 5.852262 7.031721 6.730742 46 H 4.595075 5.569001 4.603892 6.095332 3.760403 47 H 2.674790 8.952424 7.677628 9.100699 8.212681 48 H 2.674674 8.044446 6.794563 8.420365 6.039916 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983563 4.817234 0.000000 39 H 3.164082 4.705034 2.406570 0.000000 40 H 4.929359 6.131882 6.047391 4.950192 0.000000 41 H 4.515273 6.282799 4.761512 2.498849 4.299288 42 H 6.394279 7.166118 4.506691 5.344273 4.655073 43 H 6.816017 5.599286 6.650666 8.332484 9.349266 44 H 7.244544 8.325995 3.662061 4.639141 7.108601 45 H 8.028956 6.785741 7.414491 9.288305 11.167947 46 H 5.482146 4.845379 4.478932 6.044094 9.511419 47 H 9.751570 8.559794 8.797384 10.735309 13.276241 48 H 7.808083 7.139039 6.533337 8.108673 11.938652 41 42 43 44 45 41 H 0.000000 42 H 6.217711 0.000000 43 H 10.473614 7.597075 0.000000 44 H 5.766189 4.166474 9.281436 0.000000 45 H 11.638155 9.138467 2.245587 10.004378 0.000000 46 H 8.497667 8.098863 4.796304 7.573807 4.297090 47 H 13.190355 11.064118 4.696871 11.209074 2.451696 48 H 10.539250 10.243368 6.345036 9.119036 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760680 0.0622963 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2646028338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 809 236. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000345 -0.000002874 -0.000001988 2 9 0.000000355 -0.000002240 -0.000000649 3 9 -0.000000121 0.000001178 -0.000000237 4 8 -0.000000066 0.000001362 0.000000611 5 7 -0.000000237 -0.000000920 0.000002769 6 7 -0.000000125 -0.000000248 -0.000001188 7 7 -0.000000052 0.000000460 0.000003212 8 7 -0.000000149 -0.000001345 0.000004885 9 7 -0.000000280 0.000002458 -0.000000004 10 6 0.000000021 0.000000022 -0.000000061 11 6 0.000000198 -0.000000347 -0.000001363 12 6 0.000000196 -0.000001502 0.000001173 13 6 0.000000025 0.000000341 0.000000045 14 6 0.000000038 0.000001053 -0.000002661 15 6 0.000000290 -0.000001019 -0.000001668 16 6 0.000000059 -0.000000794 -0.000000424 17 6 -0.000000317 0.000001803 0.000000186 18 6 0.000000180 -0.000001044 -0.000001546 19 6 -0.000000040 -0.000000576 -0.000000578 20 6 -0.000000276 0.000002089 0.000000268 21 6 -0.000000179 -0.000001646 0.000003685 22 6 0.000000344 -0.000002616 -0.000001504 23 6 -0.000000023 0.000000922 -0.000000112 24 6 0.000000027 -0.000000265 -0.000001230 25 6 -0.000000198 0.000000052 0.000004829 26 6 0.000000442 -0.000001145 -0.000001040 27 6 0.000000017 0.000001301 -0.000000747 28 6 0.000000188 -0.000000361 -0.000001072 29 6 -0.000000059 0.000001948 -0.000000274 30 6 -0.000000130 0.000001142 -0.000000623 31 6 -0.000000502 0.000001736 -0.000000059 32 1 0.000000267 -0.000001241 -0.000002015 33 1 0.000000102 -0.000001394 0.000001345 34 1 0.000000208 -0.000002386 0.000000820 35 1 -0.000000113 0.000001903 -0.000002260 36 1 -0.000000022 0.000001432 -0.000002723 37 1 0.000000130 0.000000697 -0.000003828 38 1 -0.000000280 0.000001447 0.000001723 39 1 -0.000000363 0.000002696 0.000000618 40 1 0.000000228 -0.000001473 -0.000000785 41 1 -0.000000386 0.000003229 0.000000494 42 1 0.000000188 -0.000002907 0.000003082 43 1 0.000000566 -0.000003461 -0.000001762 44 1 -0.000000425 0.000001001 0.000005666 45 1 0.000000316 -0.000002372 -0.000001389 46 1 -0.000000166 0.000001870 -0.000000632 47 1 0.000000157 -0.000001105 -0.000000918 48 1 -0.000000377 0.000003138 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005666 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000064 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 47 DE= 1.46D-11 DEPred=-6.01D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 ITU= 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00172 0.00285 0.00310 0.00498 Eigenvalues --- 0.00539 0.01009 0.01233 0.01390 0.01502 Eigenvalues --- 0.01803 0.01856 0.01901 0.02005 0.02069 Eigenvalues --- 0.02096 0.02137 0.02161 0.02164 0.02180 Eigenvalues --- 0.02195 0.02206 0.02211 0.02215 0.02239 Eigenvalues --- 0.02256 0.02269 0.02277 0.02299 0.02474 Eigenvalues --- 0.02518 0.02897 0.03182 0.03885 0.04368 Eigenvalues --- 0.04851 0.04982 0.05306 0.05587 0.05666 Eigenvalues --- 0.05692 0.05769 0.05924 0.06441 0.07140 Eigenvalues --- 0.07360 0.08307 0.08836 0.09312 0.12325 Eigenvalues --- 0.13303 0.14392 0.15182 0.15333 0.15580 Eigenvalues --- 0.15955 0.15993 0.16005 0.16010 0.16021 Eigenvalues --- 0.16033 0.16074 0.16122 0.16410 0.16846 Eigenvalues --- 0.18230 0.18915 0.19643 0.21409 0.21926 Eigenvalues --- 0.22151 0.22480 0.22760 0.23434 0.23555 Eigenvalues --- 0.24017 0.24241 0.24629 0.24746 0.24982 Eigenvalues --- 0.25148 0.25364 0.25896 0.26683 0.26790 Eigenvalues --- 0.27678 0.28362 0.29575 0.30094 0.31116 Eigenvalues --- 0.32320 0.33055 0.33742 0.34427 0.34453 Eigenvalues --- 0.34511 0.34535 0.34760 0.35041 0.35238 Eigenvalues --- 0.35279 0.35400 0.35428 0.35471 0.35520 Eigenvalues --- 0.35607 0.35617 0.35852 0.36073 0.36262 Eigenvalues --- 0.37004 0.41147 0.41779 0.42414 0.42639 Eigenvalues --- 0.43242 0.43402 0.44233 0.45278 0.46033 Eigenvalues --- 0.46318 0.46542 0.47376 0.47650 0.47791 Eigenvalues --- 0.48171 0.48947 0.49242 0.50696 0.52355 Eigenvalues --- 0.53168 0.54484 0.55693 0.56911 0.61145 Eigenvalues --- 0.63536 0.64821 1.26827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.18720070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.25539318D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84347 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79357 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89637 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81115 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00001 -0.98434 D11 1.10212 -0.00000 0.00000 -0.00001 -0.00001 1.10211 D12 -3.12183 -0.00000 0.00000 -0.00001 -0.00001 -3.12184 D13 2.11273 -0.00000 0.00000 -0.00001 -0.00001 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00001 -0.00001 -2.08402 D15 -0.02477 -0.00000 0.00000 -0.00001 -0.00001 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00001 -0.00001 -3.12417 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13786 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92487 -0.00000 0.00000 -0.00002 -0.00002 -0.92489 D31 1.24386 -0.00000 0.00000 -0.00002 -0.00002 1.24384 D32 -2.99115 -0.00000 0.00000 -0.00002 -0.00002 -2.99118 D33 -2.99538 -0.00000 0.00000 -0.00002 -0.00002 -2.99540 D34 -0.82665 -0.00000 0.00000 -0.00002 -0.00002 -0.82667 D35 1.22152 -0.00000 0.00000 -0.00002 -0.00002 1.22150 D36 1.17175 0.00000 0.00000 -0.00002 -0.00002 1.17173 D37 -2.94270 -0.00000 0.00000 -0.00002 -0.00002 -2.94272 D38 -0.89453 0.00000 0.00000 -0.00002 -0.00002 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01914 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09613 -0.00000 0.00000 -0.00001 -0.00001 -3.09614 D49 0.04932 0.00000 0.00000 -0.00001 -0.00001 0.04931 D50 1.12639 -0.00000 0.00000 -0.00001 -0.00001 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00001 -0.00001 -2.01134 D52 -0.98665 0.00000 0.00000 -0.00001 -0.00001 -0.98666 D53 2.15880 0.00000 0.00000 -0.00001 -0.00001 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06933 0.00000 0.00000 -0.00000 -0.00000 -1.06933 D58 3.11120 0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11719 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06335 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91649 -0.00000 0.00000 -0.00006 -0.00006 1.91643 D64 -1.25242 -0.00000 0.00000 -0.00005 -0.00005 -1.25248 D65 -2.18630 -0.00000 0.00000 -0.00006 -0.00006 -2.18636 D66 0.92797 -0.00000 0.00000 -0.00005 -0.00005 0.92792 D67 -0.12138 -0.00000 0.00000 -0.00006 -0.00006 -0.12144 D68 2.99289 -0.00000 0.00000 -0.00005 -0.00005 2.99284 D69 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12419 0.00000 0.00000 -0.00006 -0.00006 -3.12425 D90 0.01759 -0.00000 0.00000 -0.00006 -0.00006 0.01753 D91 0.01579 -0.00000 0.00000 -0.00007 -0.00007 0.01573 D92 -3.12562 -0.00000 0.00000 -0.00007 -0.00007 -3.12569 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D102 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000544 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.835204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699154 2.560516 2 9 0 -3.564203 -1.141162 1.726104 3 9 0 -6.997817 -1.095868 -1.446851 4 8 0 -0.865133 0.299127 -1.248604 5 7 0 -2.138705 2.031010 0.744924 6 7 0 1.551837 -1.018682 0.226072 7 7 0 -1.836923 2.740406 -0.362795 8 7 0 -3.519390 3.728106 0.763328 9 7 0 8.662053 0.908718 -1.677683 10 6 0 -1.555353 -0.206446 -0.134772 11 6 0 -0.883250 -1.559363 0.254228 12 6 0 -1.436237 0.798078 1.034096 13 6 0 -3.029947 -0.451152 -0.476846 14 6 0 -0.800252 -2.502891 -0.946778 15 6 0 0.480492 -1.380382 0.864379 16 6 0 -3.962136 -0.902182 0.458128 17 6 0 -3.507672 -0.230928 -1.770225 18 6 0 2.651611 -0.963610 1.052154 19 6 0 -5.296484 -1.126433 0.164163 20 6 0 -4.838463 -0.441978 -2.116415 21 6 0 -3.143279 2.630348 1.400144 22 6 0 2.402606 -1.301776 2.359317 23 6 0 -5.711744 -0.886724 -1.136807 24 6 0 3.948698 -0.565167 0.487645 25 6 0 -2.694787 3.745803 -0.308684 26 6 0 5.110003 -0.509774 1.272891 27 6 0 4.036740 -0.229593 -0.871146 28 6 0 6.322523 -0.131769 0.722079 29 6 0 5.244386 0.149897 -1.433842 30 6 0 6.396710 0.200947 -0.638281 31 6 0 7.645483 0.591137 -1.211248 32 1 0 -1.524005 -2.012513 1.016869 33 1 0 -0.379424 1.029949 1.189519 34 1 0 -1.852723 0.390269 1.955075 35 1 0 -0.145840 -2.084433 -1.712897 36 1 0 -1.791220 -2.664012 -1.378808 37 1 0 -0.399232 -3.470708 -0.635002 38 1 0 -1.068411 1.252726 -1.303712 39 1 0 -2.801781 0.108851 -2.519673 40 1 0 -5.983360 -1.475502 0.925872 41 1 0 -5.196838 -0.267877 -3.124671 42 1 0 -3.555762 2.243162 2.321527 43 1 0 3.085088 -1.341457 3.196207 44 1 0 -2.716535 4.514524 -1.069067 45 1 0 5.073542 -0.764548 2.326805 46 1 0 3.139932 -0.270918 -1.478779 47 1 0 7.214243 -0.092739 1.338428 48 1 0 5.301367 0.407499 -2.486111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595108 4.267119 6.292465 0.000000 5 N 5.055886 3.613507 6.179984 2.931819 0.000000 6 N 2.560021 5.332819 8.712130 3.122985 4.815593 7 N 5.912170 4.734297 6.521273 2.772882 1.349577 8 N 7.136026 4.963740 6.344687 4.780256 2.187867 9 N 9.345860 12.855704 15.789337 9.556306 11.125869 10 C 3.848751 2.893447 5.668601 1.404503 2.473939 11 C 2.830175 3.086879 6.363680 2.390151 3.835066 12 C 3.653896 2.961041 6.377561 2.405375 1.448173 13 C 5.007999 2.369500 4.135282 2.417633 2.906572 14 C 3.918427 4.078974 6.374919 2.818974 5.020914 15 C 1.746932 4.142386 7.832486 3.015984 4.302565 16 C 5.222128 1.350269 3.589125 3.734636 3.465655 17 C 6.248911 3.613314 3.610235 2.745188 3.649165 18 C 2.535307 6.254764 9.968649 4.388107 5.657674 19 C 6.530303 2.332526 2.343253 4.864669 4.503143 20 C 7.395835 4.108229 2.353443 4.133967 4.646679 21 C 5.937839 3.808900 6.070216 4.200048 1.340778 22 C 1.710429 6.002463 10.143828 5.124266 5.859798 23 C 7.489976 3.587887 1.339347 4.990829 4.982037 24 C 3.975775 7.636049 11.128796 5.189850 6.622901 25 C 7.053694 5.364576 6.576721 4.013808 2.088021 26 C 4.698071 8.708956 12.423357 6.535634 7.699228 27 C 4.973003 8.083997 11.083470 4.944732 6.771864 28 C 6.072587 9.988708 13.530159 7.465364 8.733300 29 C 6.289890 9.446869 12.305431 6.114148 7.924371 30 C 6.761257 10.325277 13.481426 7.288106 8.838309 31 C 8.185532 11.716910 14.742039 8.515707 10.081180 32 H 2.767227 2.329093 6.072295 3.303054 4.099011 33 H 3.256673 3.891589 7.434559 2.591227 2.072404 34 H 3.393022 2.308002 6.344580 3.353684 2.058709 35 H 4.383509 4.939807 6.928032 2.532648 5.191269 36 H 4.786759 3.886260 5.438047 3.107215 5.164709 37 H 3.830562 4.584610 7.059765 3.847756 5.932863 38 H 5.191994 4.597768 6.379203 0.976581 2.438886 39 H 6.457615 4.491152 4.495443 2.324312 3.846032 40 H 6.933702 2.569918 2.608268 5.837286 5.206702 41 H 8.351582 5.192123 2.596954 4.754449 5.441583 42 H 5.843697 3.436313 6.098978 4.874894 2.130430 43 H 2.445227 6.812811 11.103300 6.168640 6.683588 44 H 7.988039 6.365399 7.067431 4.607547 3.129263 45 H 4.428414 8.666794 12.651797 7.013047 7.895189 46 H 4.905289 7.481580 10.171308 4.051972 6.173147 47 H 6.770904 10.836253 14.517117 8.492503 9.609381 48 H 7.114109 9.936772 12.434230 6.290381 8.272246 6 7 8 9 10 6 N 0.000000 7 N 5.095214 0.000000 8 N 6.966921 2.252643 0.000000 9 N 7.608832 10.738366 12.739507 0.000000 10 C 3.231805 2.969042 4.488287 10.393245 0.000000 11 C 2.494549 4.447272 5.930071 10.046717 1.559945 12 C 3.589165 2.425797 3.605261 10.456647 1.545803 13 C 4.670003 3.409157 4.386773 11.831911 1.533403 14 C 3.018406 5.376605 7.010242 10.085064 2.550135 15 C 1.298477 4.884390 6.488908 8.867920 2.553644 16 C 5.520083 4.296381 4.661408 12.931017 2.574526 17 C 5.495852 3.687965 4.700316 12.223321 2.546931 18 C 1.376571 5.989053 7.757376 6.861708 4.436286 19 C 6.849448 5.215237 5.204191 14.225856 3.864169 20 C 6.830502 4.712960 5.236647 13.575006 3.842030 21 C 6.061186 2.196960 1.323656 12.320832 3.595119 22 C 2.314019 6.459313 7.932019 7.769449 4.804754 23 C 7.391513 5.363712 5.451016 14.495593 4.329254 24 C 2.453373 6.717401 8.618616 5.392281 5.550735 25 C 6.404693 1.322755 1.352588 11.785627 4.116895 26 C 3.743710 7.842124 9.627342 4.830638 6.819127 27 C 2.828656 6.601456 8.685044 4.831126 5.640415 28 C 4.877713 8.717964 10.571830 3.509255 7.924689 29 C 4.213765 7.615958 9.717763 3.509375 6.931884 30 C 5.070246 8.620757 10.617645 2.590961 7.978395 31 C 6.464514 9.759880 11.764095 1.162684 9.297866 32 H 3.327742 4.958995 6.082808 10.933892 2.142228 33 H 2.975717 2.731235 4.161859 9.485982 2.159914 34 H 4.070088 3.300896 3.916529 11.136706 2.193617 35 H 2.788822 5.287873 7.162271 9.302643 2.829141 36 H 4.056942 5.499282 6.959488 11.051002 2.764577 37 H 3.249700 6.381143 7.969544 10.117976 3.498893 38 H 3.790150 1.920709 4.050612 9.743723 1.932024 39 H 5.269197 3.536687 4.938832 11.522509 2.709382 40 H 7.581398 6.052065 5.759783 15.064898 4.726809 41 H 7.572041 5.288360 5.822220 13.983812 4.712078 42 H 6.412342 3.226026 2.152757 12.924760 4.004450 43 H 3.358087 7.318080 8.674013 7.740842 5.823862 44 H 7.107233 2.102387 2.149581 11.951758 4.950637 45 H 4.108536 8.202023 9.821756 5.631443 7.093172 46 H 2.446981 5.923054 8.084912 5.650214 4.884282 47 H 5.844446 9.635583 11.407913 3.492277 8.893202 48 H 4.842407 7.804236 9.969505 3.492705 7.274635 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066269 0.000000 15 C 1.504697 2.906604 3.871116 2.486086 0.000000 16 C 3.154838 3.098836 1.395199 3.812288 4.486721 17 C 3.570818 3.635094 1.396263 3.629050 4.916080 18 C 3.672444 4.451334 5.905976 4.275567 2.218719 19 C 4.435332 4.400230 2.450324 4.831658 5.824796 20 C 4.744703 4.799853 2.441106 4.682153 6.169037 21 C 4.896380 2.530849 3.609927 6.111298 5.431825 22 C 3.910831 4.571905 6.187084 4.757230 2.436296 23 C 5.069692 5.082453 2.795945 5.174056 6.526273 24 C 4.938688 5.581629 7.045902 5.325868 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679878 8.326091 6.620465 4.728341 27 C 5.219297 5.885536 7.081146 5.345100 4.121075 28 C 7.360711 7.820507 9.434411 7.690333 5.975668 29 C 6.581723 7.151335 8.351149 6.619076 5.506202 30 C 7.542750 8.031716 9.450563 7.694294 6.305570 31 C 8.916926 9.357459 10.751303 8.998522 7.715712 32 H 1.094319 2.812014 2.633798 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149918 2.579704 34 H 2.762937 1.089940 2.829855 4.230699 3.125494 35 H 2.165422 4.185685 3.537443 1.091009 2.744145 36 H 2.170591 4.234876 2.691603 1.092990 3.440969 37 H 2.162924 4.699340 4.007916 1.093020 2.718735 38 H 3.220142 2.409844 2.726634 3.782059 3.746063 39 H 3.762742 3.868981 2.130448 3.647096 4.943981 40 H 5.144829 5.084998 3.426304 5.605975 6.464845 41 H 5.629559 5.707339 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920038 6.387462 5.616467 43 H 4.944738 5.449286 7.188714 5.797338 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979192 45 H 6.356940 6.818367 8.580513 6.945476 4.859429 46 H 4.566115 5.329036 6.253300 4.559581 3.714017 47 H 8.300353 8.701550 10.409952 8.675432 6.872128 48 H 7.044678 7.611814 8.613084 6.933229 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640654 6.814647 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758262 1.391184 8.149425 2.424726 0.000000 21 C 3.746557 4.286131 6.827766 4.503038 4.967798 22 C 6.654632 7.289116 1.372965 8.007835 8.555963 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918065 7.797894 1.469648 9.267850 9.165724 25 C 4.878312 4.314078 7.253580 5.543563 5.039915 26 C 9.117101 9.143447 2.509658 10.483535 10.510184 27 C 8.136422 7.597795 2.481219 9.433199 8.964654 28 C 10.316851 10.141703 3.778426 11.674842 11.520455 29 C 9.457614 8.766795 3.760660 10.737438 10.123244 30 C 10.474955 9.978206 4.270776 11.795619 11.350213 31 C 11.821744 11.197371 5.699034 13.127693 12.559282 32 H 2.736697 3.857055 4.305486 3.967851 4.823865 33 H 4.135684 4.487296 3.630471 5.466152 5.742716 34 H 2.891522 4.123420 4.789287 4.167402 5.117060 35 H 4.546997 3.839360 4.089924 5.565092 4.988105 36 H 3.345333 3.003217 5.342255 4.126957 3.842809 37 H 4.526207 4.631124 4.294144 5.487929 5.574456 38 H 4.015140 2.892897 4.929586 5.068693 4.212576 39 H 3.352001 1.084161 6.606633 3.866839 2.148046 40 H 2.152401 3.866126 8.651052 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678394 4.781826 7.101139 4.363314 5.343278 43 H 7.573203 8.328458 2.219828 8.915732 9.582049 44 H 5.764073 4.861772 7.957796 6.324349 5.492397 45 H 9.227913 9.524056 2.744105 10.599312 10.867111 46 H 7.388469 6.654110 2.669064 8.637377 8.005662 47 H 11.240176 11.164330 4.653813 12.608160 12.542951 48 H 9.807971 8.861109 4.628225 11.031379 10.182064 21 22 23 24 25 21 C 0.000000 22 C 6.865745 0.000000 23 C 5.040132 8.845215 0.000000 24 C 7.831993 2.536957 9.801346 0.000000 25 C 2.089372 7.653737 5.590002 7.959553 0.000000 26 C 8.831377 3.022845 11.093194 1.402964 9.029178 27 C 8.055476 3.775694 9.774218 1.402382 7.837958 28 C 9.883849 4.406270 12.200369 2.424425 9.869646 29 C 9.194403 4.956927 11.009069 2.425332 8.787888 30 C 10.053285 5.215039 12.167424 2.801321 9.763705 31 C 11.286060 6.619654 13.438941 4.229598 10.848397 32 H 4.932049 4.210177 4.841785 5.685541 6.023788 33 H 3.200708 3.813799 6.125281 4.665798 3.870578 34 H 2.644134 4.597200 5.107102 6.059925 4.134402 35 H 6.395688 4.867243 5.722384 4.890378 6.516179 36 H 6.130325 5.780782 4.311360 6.390263 6.561045 37 H 6.992460 4.639020 5.928876 5.348551 7.579847 38 H 3.676106 5.656078 5.115236 5.628951 3.138568 39 H 4.673279 7.271867 3.372147 7.420730 4.257621 40 H 5.014878 8.509370 2.162193 9.983313 6.292922 41 H 5.752457 9.428394 2.144692 9.837583 5.504513 42 H 1.081204 6.933265 5.138533 8.219900 3.149161 43 H 7.602213 1.080621 9.816621 2.946992 8.459990 44 H 3.135160 8.472825 6.176515 8.523611 1.081474 45 H 8.938690 2.724624 11.328457 2.165072 9.361410 46 H 7.495618 4.041943 8.879659 2.146511 7.179631 47 H 10.709681 5.065159 13.184777 3.407462 10.753429 48 H 9.558037 5.899373 11.170687 3.408667 8.934424 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385297 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516191 8.389079 33 H 5.701886 5.033418 6.817931 6.267676 7.067113 34 H 7.053722 6.561823 8.284168 7.868385 8.649536 35 H 6.246468 4.652198 7.182041 5.841630 7.013039 36 H 7.700593 6.336342 8.755502 7.577656 8.706237 37 H 6.539026 5.498949 7.627068 6.752581 7.724369 38 H 6.922290 5.333569 7.787591 6.409725 7.568162 39 H 8.795599 7.042553 9.686061 8.119207 9.389374 40 H 11.140726 10.255924 12.380707 11.587600 12.590599 41 H 11.208391 9.504672 12.145439 10.585490 11.866435 42 H 9.152802 8.599637 10.284894 9.794241 10.582192 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590778 8.255455 10.319923 9.086214 10.091767 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396423 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387811 3.255219 0.000000 34 H 10.014083 2.600316 1.779291 0.000000 35 H 8.253183 3.058780 4.263561 4.742532 0.000000 36 H 9.983759 2.497023 4.715381 4.521856 1.776177 37 H 9.030398 2.473889 4.856458 4.871167 1.774211 38 H 8.739463 4.031681 2.596254 3.461021 3.486431 39 H 10.539920 4.317410 4.524858 4.582933 3.537711 40 H 13.949325 4.492495 6.144176 4.647852 6.435103 41 H 13.012467 5.803948 6.595761 6.117195 5.550276 42 H 11.860758 4.892948 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653301 5.377849 5.923699 44 H 11.080822 6.955247 4.765035 5.186625 7.111204 45 H 4.579365 6.841125 5.852220 7.031709 6.730768 46 H 4.595074 5.568997 4.604122 6.095500 3.760312 47 H 2.674790 8.952425 7.677654 9.100737 8.212687 48 H 2.674674 8.044441 6.794784 8.420535 6.039838 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983582 4.817240 0.000000 39 H 3.164107 4.705047 2.406571 0.000000 40 H 4.929314 6.131857 6.047396 4.950192 0.000000 41 H 4.515277 6.282802 4.761515 2.498848 4.299288 42 H 6.394250 7.166105 4.506688 5.344248 4.655056 43 H 6.816032 5.599318 6.650611 8.332461 9.349286 44 H 7.244551 8.325997 3.662061 4.639125 7.108610 45 H 8.028978 6.785784 7.414421 9.288266 11.167953 46 H 5.482076 4.845235 4.479095 6.044141 9.511458 47 H 9.751573 8.559795 8.797360 10.735283 13.276256 48 H 7.808014 7.138901 6.533495 8.108719 11.938693 41 42 43 44 45 41 H 0.000000 42 H 6.217678 0.000000 43 H 10.473604 7.597069 0.000000 44 H 5.766174 4.166474 9.281374 0.000000 45 H 11.638126 9.138448 2.245582 10.004291 0.000000 46 H 8.497688 8.099089 4.796307 7.574069 4.297091 47 H 13.190331 11.064173 4.696867 11.209070 2.451696 48 H 10.539269 10.243621 6.345036 9.119343 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760696 0.0622955 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631731635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2621 2168. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 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 0.000000423 -0.000002775 -0.000001920 2 9 0.000000241 -0.000002252 -0.000000675 3 9 -0.000000049 0.000001200 -0.000000212 4 8 -0.000000469 0.000001291 0.000000644 5 7 0.000000220 -0.000001249 0.000002743 6 7 -0.000000023 -0.000000136 -0.000001138 7 7 -0.000000284 0.000000249 0.000003641 8 7 0.000000046 -0.000001052 0.000004816 9 7 -0.000000265 0.000002479 0.000000030 10 6 0.000000187 0.000000045 -0.000000037 11 6 0.000000156 -0.000000483 -0.000001581 12 6 0.000000029 -0.000001193 0.000001279 13 6 -0.000000057 0.000000347 0.000000078 14 6 -0.000000006 0.000000939 -0.000002621 15 6 0.000000309 -0.000000933 -0.000001692 16 6 0.000000148 -0.000000768 -0.000000524 17 6 -0.000000212 0.000001752 0.000000320 18 6 0.000000195 -0.000000942 -0.000001291 19 6 0.000000159 -0.000000535 -0.000000464 20 6 -0.000000201 0.000002091 0.000000245 21 6 -0.000000075 -0.000001701 0.000003401 22 6 0.000000420 -0.000002756 -0.000001726 23 6 -0.000000214 0.000000903 -0.000000205 24 6 0.000000146 -0.000000376 -0.000001023 25 6 -0.000000532 0.000000258 0.000004710 26 6 0.000000156 -0.000001145 -0.000001224 27 6 -0.000000212 0.000001188 -0.000000653 28 6 0.000000034 -0.000000507 -0.000000897 29 6 -0.000000111 0.000002000 -0.000000364 30 6 -0.000000074 0.000001139 -0.000000500 31 6 -0.000000165 0.000001869 -0.000000273 32 1 0.000000216 -0.000001314 -0.000001997 33 1 0.000000073 -0.000001398 0.000001295 34 1 0.000000216 -0.000002375 0.000000819 35 1 -0.000000071 0.000001979 -0.000002263 36 1 0.000000003 0.000001433 -0.000002710 37 1 0.000000153 0.000000686 -0.000003832 38 1 -0.000000237 0.000001376 0.000001632 39 1 -0.000000285 0.000002695 0.000000588 40 1 0.000000220 -0.000001453 -0.000000796 41 1 -0.000000398 0.000003223 0.000000501 42 1 0.000000157 -0.000002943 0.000003183 43 1 0.000000530 -0.000003509 -0.000001886 44 1 -0.000000436 0.000001025 0.000005646 45 1 0.000000316 -0.000002378 -0.000001414 46 1 -0.000000214 0.000001901 -0.000000567 47 1 0.000000177 -0.000001084 -0.000000979 48 1 -0.000000342 0.000003191 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000063 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 48 DE= 8.64D-12 DEPred=-2.84D-11 R=-3.05D-01 Trust test=-3.05D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 ITU= 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00182 0.00277 0.00318 0.00504 Eigenvalues --- 0.00539 0.01010 0.01234 0.01384 0.01498 Eigenvalues --- 0.01801 0.01858 0.01895 0.01997 0.02067 Eigenvalues --- 0.02095 0.02137 0.02162 0.02162 0.02180 Eigenvalues --- 0.02193 0.02207 0.02210 0.02214 0.02239 Eigenvalues --- 0.02256 0.02269 0.02277 0.02299 0.02474 Eigenvalues --- 0.02518 0.02899 0.03192 0.03890 0.04570 Eigenvalues --- 0.04853 0.04984 0.05288 0.05587 0.05671 Eigenvalues --- 0.05679 0.05797 0.05949 0.06422 0.07144 Eigenvalues --- 0.07292 0.08315 0.08832 0.09311 0.12319 Eigenvalues --- 0.13251 0.14377 0.15139 0.15324 0.15563 Eigenvalues --- 0.15955 0.15992 0.16005 0.16010 0.16021 Eigenvalues --- 0.16034 0.16078 0.16126 0.16410 0.16807 Eigenvalues --- 0.18257 0.18871 0.19622 0.21411 0.21930 Eigenvalues --- 0.22134 0.22474 0.22745 0.23436 0.23544 Eigenvalues --- 0.24014 0.24260 0.24553 0.24737 0.24981 Eigenvalues --- 0.25150 0.25385 0.25890 0.26706 0.26802 Eigenvalues --- 0.27718 0.28395 0.29594 0.30128 0.31118 Eigenvalues --- 0.32310 0.33041 0.33753 0.34428 0.34453 Eigenvalues --- 0.34512 0.34535 0.34765 0.35049 0.35227 Eigenvalues --- 0.35277 0.35401 0.35425 0.35474 0.35521 Eigenvalues --- 0.35605 0.35623 0.35852 0.36075 0.36268 Eigenvalues --- 0.37028 0.41142 0.41796 0.42413 0.42629 Eigenvalues --- 0.43268 0.43417 0.44203 0.45271 0.46054 Eigenvalues --- 0.46324 0.46556 0.47374 0.47650 0.47783 Eigenvalues --- 0.48159 0.48914 0.49301 0.50816 0.52323 Eigenvalues --- 0.53186 0.54500 0.55692 0.56895 0.61084 Eigenvalues --- 0.63560 0.64767 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.19227825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30944 0.69056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 0.00000 1.89111 A36 1.98261 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-0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-4.224879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699197 2.560517 2 9 0 -3.564201 -1.141128 1.726122 3 9 0 -6.997825 -1.095858 -1.446823 4 8 0 -0.865133 0.299095 -1.248622 5 7 0 -2.138679 2.031014 0.744892 6 7 0 1.551829 -1.018686 0.226082 7 7 0 -1.836898 2.740393 -0.362839 8 7 0 -3.519351 3.728120 0.763281 9 7 0 8.662024 0.908799 -1.677663 10 6 0 -1.555349 -0.206458 -0.134779 11 6 0 -0.883256 -1.559376 0.254236 12 6 0 -1.436219 0.798080 1.034075 13 6 0 -3.029947 -0.451157 -0.476842 14 6 0 -0.800262 -2.502916 -0.946761 15 6 0 0.480488 -1.380398 0.864386 16 6 0 -3.962136 -0.902164 0.458143 17 6 0 -3.507675 -0.230951 -1.770223 18 6 0 2.651606 -0.963628 1.052161 19 6 0 -5.296487 -1.126411 0.164186 20 6 0 -4.838469 -0.441997 -2.116404 21 6 0 -3.143244 2.630369 1.400109 22 6 0 2.402606 -1.301817 2.359318 23 6 0 -5.711750 -0.886720 -1.136787 24 6 0 3.948690 -0.565169 0.487654 25 6 0 -2.694754 3.745796 -0.308737 26 6 0 5.110012 -0.509852 1.272879 27 6 0 4.036709 -0.229501 -0.871116 28 6 0 6.322526 -0.131827 0.722070 29 6 0 5.244350 0.150011 -1.433809 30 6 0 6.396690 0.200986 -0.638267 31 6 0 7.645459 0.591199 -1.211231 32 1 0 -1.524015 -2.012514 1.016881 33 1 0 -0.379403 1.029944 1.189488 34 1 0 -1.852702 0.390286 1.955062 35 1 0 -0.145847 -2.084469 -1.712883 36 1 0 -1.791231 -2.664036 -1.378789 37 1 0 -0.399247 -3.470732 -0.634974 38 1 0 -1.068404 1.252695 -1.303742 39 1 0 -2.801784 0.108809 -2.519679 40 1 0 -5.983363 -1.475461 0.925903 41 1 0 -5.196846 -0.267910 -3.124663 42 1 0 -3.555725 2.243198 2.321500 43 1 0 3.085091 -1.341508 3.196206 44 1 0 -2.716501 4.514507 -1.069129 45 1 0 5.073569 -0.764706 2.326775 46 1 0 3.139888 -0.270768 -1.478733 47 1 0 7.214259 -0.092857 1.338403 48 1 0 5.301314 0.407688 -2.486060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430604 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055918 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712127 3.122980 4.815567 7 N 5.912204 4.734293 6.521274 2.772882 1.349577 8 N 7.136059 4.963733 6.344691 4.780255 2.187867 9 N 9.345861 12.855680 15.789326 9.556283 11.125795 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653925 2.961040 6.377564 2.405375 1.448173 13 C 5.008008 2.369501 4.135282 2.417632 2.906573 14 C 3.918413 4.078986 6.374924 2.818970 5.020913 15 C 1.746932 4.142384 7.832484 3.015990 4.302563 16 C 5.222133 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254757 9.968648 4.388112 5.657661 19 C 6.530304 2.332526 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133964 4.646684 21 C 5.937870 3.808894 6.070221 4.200048 1.340778 22 C 1.710430 6.002462 10.143828 5.124283 5.859813 23 C 7.489977 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636037 11.128793 5.189846 6.622870 25 C 7.053729 5.364570 6.576723 4.013807 2.088021 26 C 4.698072 8.708955 12.423361 6.535650 7.699239 27 C 4.973002 8.083968 11.083455 4.944693 6.771767 28 C 6.072588 9.988703 13.530160 7.465371 8.733292 29 C 6.289889 9.446839 12.305414 6.114107 7.924268 30 C 6.761257 10.325258 13.481418 7.288089 8.838250 31 C 8.185532 11.716888 14.742029 8.515685 10.081113 32 H 2.767225 2.329098 6.072289 3.303054 4.099013 33 H 3.256711 3.891589 7.434560 2.591227 2.072404 34 H 3.393046 2.308001 6.344583 3.353684 2.058709 35 H 4.383498 4.939817 6.928040 2.532644 5.191266 36 H 4.786747 3.886276 5.438054 3.107209 5.164711 37 H 3.830536 4.584622 7.059770 3.847754 5.932863 38 H 5.192021 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324309 3.846037 40 H 6.933701 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441589 42 H 5.843724 3.436307 6.098984 4.874894 2.130430 43 H 2.445228 6.812810 11.103300 6.168659 6.683608 44 H 7.988074 6.365393 7.067432 4.607547 3.129264 45 H 4.428417 8.666807 12.651809 7.013082 7.895247 46 H 4.905286 7.481539 10.171285 4.051900 6.173004 47 H 6.770906 10.836254 14.517123 8.492521 9.609398 48 H 7.114108 9.936732 12.434206 6.290319 8.272105 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966895 2.252643 0.000000 9 N 7.608831 10.738289 12.739414 0.000000 10 C 3.231794 2.969042 4.488287 10.393219 0.000000 11 C 2.494550 4.447272 5.930071 10.046715 1.559945 12 C 3.589140 2.425797 3.605261 10.456591 1.545803 13 C 4.669996 3.409158 4.386773 11.831891 1.533403 14 C 3.018416 5.376603 7.010242 10.085082 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296379 4.661406 12.930997 2.574527 17 C 5.495848 3.687968 4.700322 12.223305 2.546930 18 C 1.376571 5.989045 7.757362 6.861708 4.436283 19 C 6.849443 5.215236 5.204190 14.225839 3.864169 20 C 6.830500 4.712964 5.236653 13.574993 3.842030 21 C 6.061160 2.196960 1.323656 12.320748 3.595119 22 C 2.314019 6.459334 7.932035 7.769450 4.804763 23 C 7.391510 5.363713 5.451020 14.495579 4.329254 24 C 2.453373 6.717373 8.618581 5.392281 5.550725 25 C 6.404670 1.322755 1.352588 11.785538 4.116894 26 C 3.743709 7.842144 9.627357 4.830638 6.819134 27 C 2.828654 6.601354 8.684933 4.831126 5.640376 28 C 4.877712 8.717963 10.571823 3.509255 7.924688 29 C 4.213763 7.615847 9.717640 3.509376 6.931844 30 C 5.070244 8.620697 10.617575 2.590961 7.978374 31 C 6.464512 9.759810 11.764011 1.162684 9.297842 32 H 3.327743 4.958996 6.082808 10.933893 2.142228 33 H 2.975684 2.731235 4.161860 9.485917 2.159913 34 H 4.070062 3.300896 3.916529 11.136651 2.193617 35 H 2.788832 5.287869 7.162270 9.302660 2.829140 36 H 4.056950 5.499281 6.959492 11.051019 2.764578 37 H 3.249715 6.381142 7.969545 10.118010 3.498893 38 H 3.790139 1.920709 4.050611 9.743681 1.932024 39 H 5.269193 3.536693 4.938840 11.522494 2.709380 40 H 7.581393 6.052062 5.759779 15.064880 4.726809 41 H 7.572039 5.288365 5.822229 13.983802 4.712078 42 H 6.412314 3.226026 2.152757 12.924678 4.004450 43 H 3.358086 7.318107 8.674037 7.740844 5.823872 44 H 7.107211 2.102387 2.149581 11.951665 4.950636 45 H 4.108536 8.202091 9.821827 5.631443 7.093197 46 H 2.446979 5.922897 8.084751 5.650215 4.884220 47 H 5.844444 9.635610 11.407937 3.492276 8.893211 48 H 4.842405 7.804079 9.969334 3.492705 7.274581 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570815 3.635096 1.396263 3.629049 4.916079 18 C 3.672444 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744700 4.799856 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609928 6.111299 5.431821 22 C 3.910831 4.571916 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174062 6.526271 24 C 4.938687 5.581601 7.045894 5.325876 3.582590 25 C 5.634121 3.475066 4.213672 6.560685 6.142983 26 C 6.169148 6.679884 8.326097 6.620456 4.728341 27 C 5.219295 5.885458 7.081117 5.345132 4.121073 28 C 7.360710 7.820499 9.434411 7.690330 5.975667 29 C 6.581721 7.151255 8.351119 6.619107 5.506200 30 C 7.542748 8.031670 9.450547 7.694309 6.305569 31 C 8.916924 9.357407 10.751285 8.998538 7.715711 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084998 3.426304 5.605985 6.464843 41 H 5.629556 5.707341 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920039 6.387464 5.616461 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481060 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818410 8.580533 6.945452 4.859429 46 H 4.566112 5.328921 6.253255 4.559635 3.714014 47 H 8.300352 8.701561 10.409960 8.675420 6.872128 48 H 7.044676 7.611708 8.613041 6.933274 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814647 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746555 4.286136 6.827750 4.503038 4.967805 22 C 6.654633 7.289121 1.372965 8.007834 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918056 7.797890 1.469647 9.267843 9.165721 25 C 4.878310 4.314082 7.253571 5.543561 5.039920 26 C 9.117103 9.143456 2.509659 10.483537 10.510191 27 C 8.136396 7.597772 2.481219 9.433178 8.964635 28 C 10.316848 10.141707 3.778426 11.674840 11.520458 29 C 9.457587 8.766770 3.760659 10.737415 10.123223 30 C 10.474939 9.978194 4.270776 11.795605 11.350204 31 C 11.821726 11.197357 5.699034 13.127677 12.559270 32 H 2.736695 3.857048 4.305487 3.967848 4.823858 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891524 4.123423 4.789270 4.167405 5.117063 35 H 4.547006 3.839362 4.089926 5.565101 4.988110 36 H 3.345346 3.003216 5.342257 4.126970 3.842810 37 H 4.526215 4.631122 4.294148 5.487937 5.574456 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678393 4.781832 7.101121 4.363315 5.343285 43 H 7.573204 8.328464 2.219827 8.915731 9.582054 44 H 5.764070 4.861776 7.957790 6.324346 5.492401 45 H 9.227928 9.524077 2.744105 10.599324 10.867128 46 H 7.388430 6.654070 2.669063 8.637345 8.005631 47 H 11.240180 11.164341 4.653814 12.608164 12.542960 48 H 9.807933 8.861071 4.628224 11.031348 10.182033 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831958 2.536958 9.801342 0.000000 25 C 2.089372 7.653757 5.590004 7.959523 0.000000 26 C 8.831388 3.022847 11.093198 1.402964 9.029198 27 C 8.055374 3.775693 9.774200 1.402382 7.837848 28 C 9.883839 4.406272 12.200370 2.424425 9.869644 29 C 9.194292 4.956927 11.009049 2.425332 8.787766 30 C 10.053220 5.215040 12.167414 2.801321 9.763638 31 C 11.285983 6.619655 13.438929 4.229598 10.848317 32 H 4.932051 4.210176 4.841779 5.685542 6.023788 33 H 3.200709 3.813816 6.125282 4.665763 3.870579 34 H 2.644134 4.597204 5.107105 6.059895 4.134403 35 H 6.395686 4.867236 5.722392 4.890385 6.516176 36 H 6.130330 5.780775 4.311367 6.390270 6.561046 37 H 6.992461 4.639005 5.928880 5.348565 7.579846 38 H 3.676106 5.656099 5.115235 5.628940 3.138567 39 H 4.673285 7.271875 3.372147 7.420727 4.257628 40 H 5.014876 8.509366 2.162193 9.983305 6.292918 41 H 5.752465 9.428398 2.144692 9.837582 5.504520 42 H 1.081204 6.933273 5.138538 8.219864 3.149161 43 H 7.602232 1.080621 9.816622 2.946992 8.460018 44 H 3.135160 8.472848 6.176516 8.523583 1.081474 45 H 8.938751 2.724626 11.328471 2.165072 9.361485 46 H 7.495471 4.041940 8.879630 2.146510 7.179466 47 H 10.709699 5.065161 13.184783 3.407462 10.753459 48 H 9.557886 5.899373 11.170658 3.408667 8.934249 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701894 5.033323 6.817921 6.267581 7.067057 34 H 7.053722 6.561751 8.284155 7.868311 8.649489 35 H 6.246459 4.652232 7.182037 5.841662 7.013052 36 H 7.700585 6.336370 8.755499 7.577684 8.706250 37 H 6.539010 5.499005 7.627064 6.752638 7.724396 38 H 6.922310 5.333503 7.787597 6.409657 7.568130 39 H 8.795610 7.042528 9.686066 8.119180 9.389363 40 H 11.140725 10.255903 12.380703 11.587578 12.590585 41 H 11.208400 9.504656 12.145444 10.585472 11.866428 42 H 9.152807 8.599540 10.284880 9.794135 10.582127 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590803 8.255342 10.319924 9.086087 10.091698 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387750 3.255224 0.000000 34 H 10.014031 2.600320 1.779291 0.000000 35 H 8.253199 3.058780 4.263552 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521861 1.776177 37 H 9.030429 2.473890 4.856454 4.871168 1.774211 38 H 8.739425 4.031682 2.596254 3.461022 3.486427 39 H 10.539906 4.317402 4.524858 4.582935 3.537710 40 H 13.949309 4.492493 6.144177 4.647854 6.435113 41 H 13.012458 5.803939 6.595762 6.117199 5.550279 42 H 11.860683 4.892950 3.583637 2.543196 6.828778 43 H 6.630069 5.142331 4.653324 5.377857 5.923691 44 H 11.080738 6.955247 4.765035 5.186625 7.111200 45 H 4.579365 6.841122 5.852273 7.031742 6.730744 46 H 4.595074 5.569000 4.603984 6.095399 3.760372 47 H 2.674790 8.952424 7.677667 9.100740 8.212675 48 H 2.674673 8.044444 6.794659 8.420439 6.039885 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164099 4.705041 2.406571 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515275 6.282799 4.761515 2.498849 4.299288 42 H 6.394257 7.166107 4.506688 5.344254 4.655056 43 H 6.816024 5.599300 6.650635 8.332471 9.349282 44 H 7.244550 8.325996 3.662061 4.639132 7.108605 45 H 8.028957 6.785739 7.414472 9.288290 11.167961 46 H 5.482122 4.845326 4.478983 6.044098 9.511429 47 H 9.751562 8.559775 8.797384 10.735297 13.276257 48 H 7.808055 7.138981 6.533393 8.108678 11.938663 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473609 7.597083 0.000000 44 H 5.766181 4.166474 9.281405 0.000000 45 H 11.638144 9.138502 2.245586 10.004372 0.000000 46 H 8.497660 8.098952 4.796305 7.573898 4.297090 47 H 13.190343 11.064185 4.696871 11.209105 2.451697 48 H 10.539241 10.243479 6.345036 9.119157 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639800123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2278 1737. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 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 0.000000461 -0.000002909 -0.000001908 2 9 0.000000294 -0.000002235 -0.000000704 3 9 -0.000000095 0.000001190 -0.000000217 4 8 -0.000000239 0.000001325 0.000000554 5 7 -0.000000036 -0.000001016 0.000002756 6 7 0.000000213 -0.000000142 -0.000001303 7 7 -0.000000234 0.000000248 0.000003539 8 7 -0.000000173 -0.000001132 0.000004938 9 7 -0.000000256 0.000002450 -0.000000001 10 6 -0.000000013 0.000000016 0.000000139 11 6 0.000000078 -0.000000351 -0.000001678 12 6 0.000000061 -0.000001280 0.000001249 13 6 -0.000000031 0.000000337 -0.000000052 14 6 0.000000032 0.000000998 -0.000002658 15 6 0.000000180 -0.000000999 -0.000001465 16 6 0.000000102 -0.000000801 -0.000000449 17 6 -0.000000195 0.000001780 0.000000341 18 6 0.000000183 -0.000001079 -0.000001299 19 6 0.000000121 -0.000000551 -0.000000465 20 6 -0.000000241 0.000002098 0.000000241 21 6 0.000000047 -0.000001852 0.000003488 22 6 0.000000398 -0.000002557 -0.000001740 23 6 -0.000000146 0.000000909 -0.000000171 24 6 0.000000120 -0.000000333 -0.000001023 25 6 -0.000000268 0.000000182 0.000004674 26 6 0.000000120 -0.000001143 -0.000001144 27 6 -0.000000139 0.000001199 -0.000000686 28 6 0.000000089 -0.000000444 -0.000000828 29 6 -0.000000235 0.000001936 -0.000000440 30 6 -0.000000062 0.000001129 -0.000000494 31 6 -0.000000175 0.000001881 -0.000000226 32 1 0.000000251 -0.000001291 -0.000001994 33 1 0.000000073 -0.000001401 0.000001338 34 1 0.000000240 -0.000002377 0.000000791 35 1 -0.000000092 0.000001943 -0.000002258 36 1 -0.000000008 0.000001448 -0.000002701 37 1 0.000000140 0.000000677 -0.000003814 38 1 -0.000000242 0.000001405 0.000001674 39 1 -0.000000340 0.000002685 0.000000600 40 1 0.000000214 -0.000001470 -0.000000803 41 1 -0.000000402 0.000003232 0.000000477 42 1 0.000000166 -0.000002900 0.000003121 43 1 0.000000476 -0.000003484 -0.000001871 44 1 -0.000000440 0.000001061 0.000005616 45 1 0.000000357 -0.000002342 -0.000001457 46 1 -0.000000180 0.000001869 -0.000000605 47 1 0.000000180 -0.000001077 -0.000000943 48 1 -0.000000353 0.000003162 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000026 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 49 DE= 3.82D-11 DEPred=-4.22D-11 R=-9.04D-01 Trust test=-9.04D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 ITU= -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00166 0.00280 0.00307 0.00502 Eigenvalues --- 0.00538 0.01010 0.01233 0.01404 0.01502 Eigenvalues --- 0.01803 0.01859 0.01903 0.02004 0.02067 Eigenvalues --- 0.02093 0.02138 0.02162 0.02163 0.02180 Eigenvalues --- 0.02195 0.02206 0.02210 0.02215 0.02239 Eigenvalues --- 0.02257 0.02269 0.02277 0.02300 0.02475 Eigenvalues --- 0.02518 0.02897 0.03207 0.03892 0.04412 Eigenvalues --- 0.04854 0.04987 0.05307 0.05589 0.05671 Eigenvalues --- 0.05686 0.05785 0.05927 0.06456 0.07134 Eigenvalues --- 0.07348 0.08320 0.08839 0.09312 0.12330 Eigenvalues --- 0.13214 0.14343 0.15202 0.15296 0.15541 Eigenvalues --- 0.15956 0.15991 0.16005 0.16010 0.16020 Eigenvalues --- 0.16033 0.16085 0.16124 0.16389 0.16794 Eigenvalues --- 0.18286 0.18939 0.19708 0.21417 0.21937 Eigenvalues --- 0.22048 0.22472 0.22755 0.23432 0.23539 Eigenvalues --- 0.24016 0.24259 0.24577 0.24727 0.24981 Eigenvalues --- 0.25155 0.25385 0.25899 0.26779 0.26824 Eigenvalues --- 0.27701 0.28467 0.29585 0.30107 0.31170 Eigenvalues --- 0.32335 0.33006 0.33756 0.34427 0.34452 Eigenvalues --- 0.34510 0.34536 0.34764 0.35043 0.35244 Eigenvalues --- 0.35278 0.35401 0.35428 0.35477 0.35526 Eigenvalues --- 0.35611 0.35620 0.35852 0.36063 0.36264 Eigenvalues --- 0.37018 0.41111 0.41803 0.42434 0.42628 Eigenvalues --- 0.43261 0.43466 0.44202 0.45266 0.45969 Eigenvalues --- 0.46317 0.46550 0.47377 0.47649 0.47780 Eigenvalues --- 0.48177 0.48938 0.49271 0.50820 0.52289 Eigenvalues --- 0.53211 0.54507 0.55674 0.56915 0.61097 Eigenvalues --- 0.63572 0.64756 1.26818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.46137455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60398 0.39602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 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D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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=-9.154520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699208 2.560508 2 9 0 -3.564199 -1.141131 1.726121 3 9 0 -6.997830 -1.095853 -1.446816 4 8 0 -0.865137 0.299096 -1.248626 5 7 0 -2.138676 2.031013 0.744895 6 7 0 1.551829 -1.018686 0.226077 7 7 0 -1.836899 2.740393 -0.362836 8 7 0 -3.519345 3.728122 0.763293 9 7 0 8.662028 0.908799 -1.677654 10 6 0 -1.555350 -0.206458 -0.134782 11 6 0 -0.883256 -1.559377 0.254228 12 6 0 -1.436217 0.798077 1.034074 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800262 -2.502913 -0.946772 15 6 0 0.480487 -1.380402 0.864379 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507680 -0.230948 -1.770221 18 6 0 2.651605 -0.963631 1.052157 19 6 0 -5.296488 -1.126410 0.164189 20 6 0 -4.838474 -0.441992 -2.116401 21 6 0 -3.143237 2.630368 1.400117 22 6 0 2.402605 -1.301827 2.359313 23 6 0 -5.711754 -0.886716 -1.136782 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694753 3.745798 -0.308728 26 6 0 5.110003 -0.509820 1.272888 27 6 0 4.036718 -0.229532 -0.871124 28 6 0 6.322518 -0.131794 0.722081 29 6 0 5.244360 0.149980 -1.433815 30 6 0 6.396692 0.200987 -0.638263 31 6 0 7.645461 0.591199 -1.211225 32 1 0 -1.524015 -2.012518 1.016871 33 1 0 -0.379400 1.029941 1.189484 34 1 0 -1.852697 0.390282 1.955061 35 1 0 -0.145846 -2.084463 -1.712892 36 1 0 -1.791231 -2.664032 -1.378802 37 1 0 -0.399247 -3.470731 -0.634989 38 1 0 -1.068409 1.252696 -1.303744 39 1 0 -2.801789 0.108814 -2.519679 40 1 0 -5.983363 -1.475461 0.925908 41 1 0 -5.196853 -0.267903 -3.124658 42 1 0 -3.555714 2.243197 2.321510 43 1 0 3.085090 -1.341525 3.196200 44 1 0 -2.716502 4.514510 -1.069120 45 1 0 5.073552 -0.764645 2.326790 46 1 0 3.139903 -0.270824 -1.478748 47 1 0 7.214245 -0.092798 1.338422 48 1 0 5.301330 0.407631 -2.486071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595132 4.267119 6.292462 0.000000 5 N 5.055919 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332810 8.712129 3.122983 4.815564 7 N 5.912207 4.734293 6.521272 2.772882 1.349577 8 N 7.136059 4.963736 6.344696 4.780257 2.187867 9 N 9.345860 12.855680 15.789333 9.556290 11.125795 10 C 3.848768 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835067 12 C 3.653926 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222130 1.350269 3.589125 3.734634 3.465655 17 C 6.248917 3.613314 3.610235 2.745184 3.649171 18 C 2.535307 6.254754 9.968648 4.388116 5.657658 19 C 6.530301 2.332525 2.343253 4.864666 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646684 21 C 5.937869 3.808897 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124287 5.859812 23 C 7.489974 3.587887 1.339347 4.990826 4.982041 24 C 3.975775 7.636034 11.128795 5.189850 6.622866 25 C 7.053731 5.364571 6.576724 4.013808 2.088021 26 C 4.698071 8.708946 12.423358 6.535647 7.699218 27 C 4.973002 8.083973 11.083464 4.944708 6.771785 28 C 6.072588 9.988695 13.530159 7.465370 8.733274 29 C 6.289889 9.446844 12.305424 6.114122 7.924284 30 C 6.761257 10.325257 13.481423 7.288095 8.838248 31 C 8.185532 11.716887 14.742036 8.515692 10.081112 32 H 2.767224 2.329099 6.072287 3.303053 4.099015 33 H 3.256715 3.891590 7.434560 2.591227 2.072404 34 H 3.393045 2.308002 6.344584 3.353684 2.058709 35 H 4.383497 4.939820 6.928046 2.532642 5.191265 36 H 4.786747 3.886282 5.438059 3.107205 5.164712 37 H 3.830535 4.584626 7.059773 3.847752 5.932864 38 H 5.192024 4.597767 6.379199 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324307 3.846038 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441590 42 H 5.843722 3.436311 6.098991 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168664 6.683610 44 H 7.988077 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666792 12.651801 7.013072 7.895210 46 H 4.905286 7.481551 10.171298 4.051927 6.173041 47 H 6.770905 10.836243 14.517119 8.492516 9.609369 48 H 7.114108 9.936742 12.434221 6.290340 8.272134 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608832 10.738293 12.739413 0.000000 10 C 3.231794 2.969042 4.488289 10.393222 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589137 2.425797 3.605261 10.456590 1.545803 13 C 4.669997 3.409157 4.386777 11.831896 1.533403 14 C 3.018417 5.376602 7.010245 10.085083 2.550135 15 C 1.298477 4.884392 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661409 12.930999 2.574527 17 C 5.495850 3.687968 4.700326 12.223313 2.546930 18 C 1.376571 5.989045 7.757358 6.861708 4.436283 19 C 6.849444 5.215234 5.204194 14.225843 3.864169 20 C 6.830501 4.712962 5.236658 13.575002 3.842029 21 C 6.061156 2.196960 1.323656 12.320745 3.595120 22 C 2.314019 6.459336 7.932033 7.769449 4.804763 23 C 7.391511 5.363712 5.451024 14.495586 4.329254 24 C 2.453373 6.717373 8.618577 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785541 4.116895 26 C 3.743709 7.842124 9.627329 4.830638 6.819127 27 C 2.828654 6.601377 8.684954 4.831126 5.640386 28 C 4.877712 8.717947 10.571798 3.509255 7.924683 29 C 4.213764 7.615869 9.717659 3.509376 6.931853 30 C 5.070245 8.620700 10.617572 2.590961 7.978376 31 C 6.464513 9.759813 11.764009 1.162684 9.297845 32 H 3.327743 4.958997 6.082811 10.933894 2.142228 33 H 2.975679 2.731236 4.161859 9.485914 2.159913 34 H 4.070058 3.300896 3.916529 11.136648 2.193617 35 H 2.788832 5.287867 7.162271 9.302661 2.829140 36 H 4.056951 5.499280 6.959495 11.051020 2.764578 37 H 3.249717 6.381141 7.969547 10.118010 3.498893 38 H 3.790141 1.920710 4.050613 9.743689 1.932024 39 H 5.269196 3.536692 4.938844 11.522503 2.709380 40 H 7.581393 6.052061 5.759783 15.064883 4.726809 41 H 7.572041 5.288364 5.822234 13.983813 4.712078 42 H 6.412309 3.226026 2.152757 12.924672 4.004452 43 H 3.358086 7.318112 8.674037 7.740843 5.823874 44 H 7.107211 2.102387 2.149581 11.951670 4.950637 45 H 4.108536 8.202056 9.821780 5.631443 7.093184 46 H 2.446979 5.922942 8.084794 5.650216 4.884239 47 H 5.844445 9.635583 11.407899 3.492276 8.893202 48 H 4.842406 7.804116 9.969370 3.492706 7.274595 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098837 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435334 4.400232 2.450323 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581598 7.045895 5.325877 3.582590 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679866 8.326092 6.620464 4.728341 27 C 5.219296 5.885471 7.081127 5.345125 4.121074 28 C 7.360711 7.820484 9.434408 7.690337 5.975667 29 C 6.581722 7.151266 8.351129 6.619101 5.506201 30 C 7.542749 8.031668 9.450551 7.694310 6.305569 31 C 8.916925 9.357406 10.751289 8.998539 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762937 1.089940 2.829857 4.230701 3.125485 35 H 2.165421 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144831 5.084999 3.426304 5.605990 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920043 6.387468 5.616459 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481061 4.458075 5.010678 7.275382 6.979194 45 H 6.356939 6.818380 8.580522 6.945465 4.859429 46 H 4.566113 5.328949 6.253272 4.559619 3.714014 47 H 8.300353 8.701539 10.409953 8.675430 6.872127 48 H 7.044677 7.611728 8.613056 6.933263 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286140 6.827745 4.503042 4.967809 22 C 6.654630 7.289122 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918055 7.797893 1.469647 9.267843 9.165724 25 C 4.878311 4.314084 7.253570 5.543562 5.039921 26 C 9.117097 9.143453 2.509658 10.483532 10.510189 27 C 8.136403 7.597783 2.481219 9.433185 8.964646 28 C 10.316843 10.141706 3.778426 11.674837 11.520458 29 C 9.457594 8.766782 3.760659 10.737423 10.123235 30 C 10.474940 9.978200 4.270776 11.795608 11.350210 31 C 11.821728 11.197364 5.699034 13.127680 12.559278 32 H 2.736694 3.857046 4.305487 3.967847 4.823856 33 H 4.135685 4.487297 3.630451 5.466153 5.742717 34 H 2.891524 4.123423 4.789265 4.167405 5.117064 35 H 4.547010 3.839365 4.089927 5.565106 4.988114 36 H 3.345351 3.003216 5.342258 4.126976 3.842812 37 H 4.526218 4.631123 4.294149 5.487941 5.574457 38 H 4.015138 2.892895 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781837 7.101114 4.363321 5.343291 43 H 7.573202 8.328465 2.219827 8.915728 9.582054 44 H 5.764070 4.861777 7.957790 6.324346 5.492402 45 H 9.227915 9.524068 2.744105 10.599314 10.867121 46 H 7.388444 6.654089 2.669063 8.637358 8.005648 47 H 11.240172 11.164337 4.653813 12.608157 12.542957 48 H 9.807945 8.861088 4.628225 11.031360 10.182050 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831952 2.536957 9.801344 0.000000 25 C 2.089372 7.653758 5.590005 7.959522 0.000000 26 C 8.831361 3.022846 11.093195 1.402964 9.029175 27 C 8.055391 3.775693 9.774209 1.402382 7.837872 28 C 9.883815 4.406271 12.200368 2.424425 9.869624 29 C 9.194307 4.956927 11.009059 2.425332 8.787789 30 C 10.053216 5.215040 12.167419 2.801321 9.763639 31 C 11.285980 6.619655 13.438935 4.229598 10.848319 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813816 6.125282 4.665758 3.870579 34 H 2.644134 4.597200 5.107106 6.059889 4.134403 35 H 6.395687 4.867235 5.722397 4.890386 6.516176 36 H 6.130333 5.780775 4.311372 6.390270 6.561046 37 H 6.992464 4.639004 5.928883 5.348566 7.579847 38 H 3.676107 5.656103 5.115233 5.628944 3.138568 39 H 4.673288 7.271876 3.372147 7.420732 4.257630 40 H 5.014880 8.509363 2.162193 9.983304 6.292919 41 H 5.752469 9.428398 2.144692 9.837586 5.504522 42 H 1.081204 6.933267 5.138545 8.219856 3.149161 43 H 7.602231 1.080621 9.816621 2.946992 8.460021 44 H 3.135160 8.472850 6.176516 8.523583 1.081474 45 H 8.938706 2.724625 11.328462 2.165072 9.361443 46 H 7.495507 4.041941 8.879645 2.146510 7.179513 47 H 10.709663 5.065160 13.184778 3.407462 10.753426 48 H 9.557915 5.899373 11.170673 3.408667 8.934289 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701873 5.033336 6.817903 6.267591 7.067054 34 H 7.053703 6.561760 8.284139 7.868319 8.649485 35 H 6.246466 4.652224 7.182044 5.841656 7.013053 36 H 7.700592 6.336364 8.755505 7.577679 8.706251 37 H 6.539023 5.498992 7.627075 6.752627 7.724397 38 H 6.922302 5.333524 7.787592 6.409676 7.568136 39 H 8.795608 7.042542 9.686067 8.119194 9.389371 40 H 11.140719 10.255909 12.380699 11.587584 12.590586 41 H 11.208399 9.504668 12.145446 10.585486 11.866436 42 H 9.152779 8.599553 10.284855 9.794147 10.582120 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590781 8.255370 10.319905 9.086113 10.091702 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387747 3.255226 0.000000 34 H 10.014028 2.600323 1.779291 0.000000 35 H 8.253200 3.058780 4.263549 4.742529 0.000000 36 H 9.983775 2.497023 4.715378 4.521864 1.776177 37 H 9.030429 2.473889 4.856453 4.871170 1.774211 38 H 8.739432 4.031682 2.596255 3.461022 3.486424 39 H 10.539914 4.317400 4.524858 4.582935 3.537711 40 H 13.949311 4.492492 6.144177 4.647855 6.435118 41 H 13.012468 5.803937 6.595762 6.117199 5.550283 42 H 11.860676 4.892954 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653326 5.377855 5.923689 44 H 11.080743 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852238 7.031712 6.730756 46 H 4.595074 5.568999 4.604014 6.095421 3.760354 47 H 2.674790 8.952425 7.677641 9.100717 8.212685 48 H 2.674674 8.044444 6.794680 8.420455 6.039874 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164096 4.705040 2.406569 0.000000 40 H 4.929337 6.131872 6.047393 4.950192 0.000000 41 H 4.515276 6.282800 4.761513 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344258 4.655062 43 H 6.816023 5.599298 6.650641 8.332473 9.349278 44 H 7.244550 8.325996 3.662061 4.639133 7.108605 45 H 8.028968 6.785762 7.414454 9.288283 11.167950 46 H 5.482108 4.845298 4.479020 6.044118 9.511440 47 H 9.751571 8.559792 8.797372 10.735294 13.276249 48 H 7.808046 7.138962 6.533422 8.108697 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473609 7.597078 0.000000 44 H 5.766182 4.166474 9.281410 0.000000 45 H 11.638138 9.138456 2.245583 10.004331 0.000000 46 H 8.497678 8.098984 4.796305 7.573949 4.297090 47 H 13.190341 11.064147 4.696869 11.209072 2.451697 48 H 10.539260 10.243504 6.345035 9.119202 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637567751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000441 -0.000002937 -0.000001959 2 9 0.000000314 -0.000002214 -0.000000789 3 9 -0.000000167 0.000001180 -0.000000238 4 8 -0.000000090 0.000001407 0.000000558 5 7 -0.000000047 -0.000000961 0.000002590 6 7 0.000000134 -0.000000190 -0.000001288 7 7 -0.000000255 0.000000250 0.000003521 8 7 -0.000000203 -0.000001067 0.000004745 9 7 -0.000000277 0.000002467 0.000000001 10 6 -0.000000044 0.000000038 0.000000048 11 6 0.000000108 -0.000000318 -0.000001501 12 6 0.000000071 -0.000001277 0.000001204 13 6 -0.000000076 0.000000298 0.000000008 14 6 0.000000035 0.000001021 -0.000002670 15 6 0.000000178 -0.000001008 -0.000001497 16 6 0.000000133 -0.000000805 -0.000000345 17 6 -0.000000231 0.000001789 0.000000292 18 6 0.000000179 -0.000001084 -0.000001347 19 6 0.000000084 -0.000000553 -0.000000484 20 6 -0.000000266 0.000002095 0.000000226 21 6 0.000000074 -0.000001880 0.000003594 22 6 0.000000375 -0.000002539 -0.000001690 23 6 -0.000000056 0.000000917 -0.000000149 24 6 0.000000074 -0.000000314 -0.000001053 25 6 -0.000000216 0.000000096 0.000004826 26 6 0.000000290 -0.000001151 -0.000001130 27 6 -0.000000086 0.000001255 -0.000000703 28 6 0.000000100 -0.000000440 -0.000000884 29 6 -0.000000188 0.000001972 -0.000000411 30 6 -0.000000089 0.000001128 -0.000000501 31 6 -0.000000272 0.000001818 -0.000000174 32 1 0.000000268 -0.000001271 -0.000001997 33 1 0.000000094 -0.000001424 0.000001351 34 1 0.000000229 -0.000002392 0.000000793 35 1 -0.000000096 0.000001923 -0.000002267 36 1 -0.000000024 0.000001445 -0.000002712 37 1 0.000000134 0.000000682 -0.000003811 38 1 -0.000000248 0.000001411 0.000001688 39 1 -0.000000359 0.000002678 0.000000605 40 1 0.000000205 -0.000001471 -0.000000791 41 1 -0.000000396 0.000003226 0.000000480 42 1 0.000000130 -0.000002921 0.000003191 43 1 0.000000495 -0.000003471 -0.000001834 44 1 -0.000000433 0.000001014 0.000005651 45 1 0.000000352 -0.000002371 -0.000001446 46 1 -0.000000179 0.000001879 -0.000000633 47 1 0.000000167 -0.000001103 -0.000000942 48 1 -0.000000368 0.000003171 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001528 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 0.000000026 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 50 DE= -6.28D-11 DEPred=-9.15D-12 R= 6.86D+00 Trust test= 6.86D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 ITU= 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00174 0.00280 0.00311 0.00497 Eigenvalues --- 0.00539 0.01011 0.01234 0.01400 0.01502 Eigenvalues --- 0.01804 0.01860 0.01901 0.01997 0.02069 Eigenvalues --- 0.02099 0.02138 0.02161 0.02163 0.02180 Eigenvalues --- 0.02195 0.02206 0.02210 0.02216 0.02239 Eigenvalues --- 0.02257 0.02269 0.02277 0.02300 0.02474 Eigenvalues --- 0.02518 0.02904 0.03215 0.03893 0.04474 Eigenvalues --- 0.04855 0.04991 0.05322 0.05591 0.05669 Eigenvalues --- 0.05699 0.05779 0.05935 0.06459 0.07127 Eigenvalues --- 0.07368 0.08325 0.08840 0.09309 0.12315 Eigenvalues --- 0.13312 0.14387 0.15090 0.15277 0.15537 Eigenvalues --- 0.15956 0.15992 0.16005 0.16011 0.16020 Eigenvalues --- 0.16033 0.16079 0.16129 0.16401 0.16784 Eigenvalues --- 0.18310 0.18857 0.19675 0.21407 0.21922 Eigenvalues --- 0.22089 0.22470 0.22744 0.23427 0.23553 Eigenvalues --- 0.24009 0.24271 0.24635 0.24719 0.24980 Eigenvalues --- 0.25152 0.25405 0.25897 0.26713 0.26844 Eigenvalues --- 0.27737 0.28357 0.29607 0.30172 0.31130 Eigenvalues --- 0.32343 0.33035 0.33759 0.34427 0.34452 Eigenvalues --- 0.34510 0.34537 0.34770 0.35049 0.35234 Eigenvalues --- 0.35276 0.35402 0.35430 0.35476 0.35522 Eigenvalues --- 0.35607 0.35626 0.35851 0.36063 0.36266 Eigenvalues --- 0.37049 0.41101 0.41818 0.42492 0.42626 Eigenvalues --- 0.43282 0.43459 0.44188 0.45269 0.46065 Eigenvalues --- 0.46312 0.46546 0.47372 0.47652 0.47777 Eigenvalues --- 0.48186 0.48912 0.49298 0.50846 0.52321 Eigenvalues --- 0.53197 0.54498 0.55690 0.56922 0.61092 Eigenvalues --- 0.63569 0.64781 1.26823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.54903247D-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: 0.71099 0.28901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 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1.98260 0.00000 -0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 -0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 -0.00000 -0.00000 1.92677 A55 2.14386 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 -0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A70 2.10207 0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10211 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04303 -0.00000 0.00000 -0.00000 0.00000 0.04303 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00000 0.00000 -3.13787 D24 0.00519 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 -0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 -0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 -0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 0.00000 -0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 -0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 -0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 -0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 -0.00000 -0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 -0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 -0.00000 -0.00000 -0.00000 -1.02528 D63 1.91646 0.00000 -0.00000 -0.00001 -0.00001 1.91645 D64 -1.25245 0.00000 -0.00000 -0.00000 -0.00001 -1.25246 D65 -2.18633 0.00000 -0.00000 -0.00001 -0.00001 -2.18634 D66 0.92794 -0.00000 -0.00000 -0.00000 -0.00001 0.92794 D67 -0.12141 0.00000 -0.00000 -0.00001 -0.00001 -0.12142 D68 2.99287 -0.00000 -0.00000 -0.00000 -0.00001 2.99286 D69 -0.00192 -0.00000 0.00000 -0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 -0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 0.00000 -0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12422 0.00000 0.00001 0.00000 0.00001 -3.12421 D90 0.01755 0.00000 0.00001 0.00000 0.00001 0.01756 D91 0.01575 0.00000 0.00001 0.00000 0.00001 0.01577 D92 -3.12566 0.00000 0.00001 0.00000 0.00001 -3.12565 D93 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D106 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.691318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699193 2.560513 2 9 0 -3.564200 -1.141135 1.726118 3 9 0 -6.997826 -1.095859 -1.446824 4 8 0 -0.865135 0.299101 -1.248621 5 7 0 -2.138682 2.031013 0.744898 6 7 0 1.551831 -1.018685 0.226078 7 7 0 -1.836902 2.740395 -0.362831 8 7 0 -3.519355 3.728119 0.763293 9 7 0 8.662031 0.908785 -1.677663 10 6 0 -1.555350 -0.206456 -0.134779 11 6 0 -0.883255 -1.559374 0.254231 12 6 0 -1.436221 0.798078 1.034078 13 6 0 -3.029948 -0.451156 -0.476842 14 6 0 -0.800261 -2.502911 -0.946768 15 6 0 0.480488 -1.380397 0.864382 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507677 -0.230946 -1.770222 18 6 0 2.651607 -0.963626 1.052158 19 6 0 -5.296486 -1.126415 0.164183 20 6 0 -4.838470 -0.441992 -2.116404 21 6 0 -3.143247 2.630366 1.400118 22 6 0 2.402605 -1.301813 2.359316 23 6 0 -5.711751 -0.886720 -1.136788 24 6 0 3.948691 -0.565169 0.487652 25 6 0 -2.694758 3.745798 -0.308725 26 6 0 5.110007 -0.509828 1.272885 27 6 0 4.036718 -0.229527 -0.871124 28 6 0 6.322523 -0.131806 0.722076 29 6 0 5.244360 0.149981 -1.433816 30 6 0 6.396694 0.200980 -0.638267 31 6 0 7.645464 0.591188 -1.211232 32 1 0 -1.524013 -2.012515 1.016875 33 1 0 -0.379405 1.029944 1.189492 34 1 0 -1.852704 0.390282 1.955063 35 1 0 -0.145846 -2.084460 -1.712889 36 1 0 -1.791229 -2.664031 -1.378797 37 1 0 -0.399244 -3.470727 -0.634985 38 1 0 -1.068407 1.252701 -1.303738 39 1 0 -2.801786 0.108818 -2.519678 40 1 0 -5.983362 -1.475469 0.925900 41 1 0 -5.196848 -0.267902 -3.124662 42 1 0 -3.555727 2.243193 2.321508 43 1 0 3.085090 -1.341504 3.196204 44 1 0 -2.716507 4.514511 -1.069116 45 1 0 5.073558 -0.764658 2.326786 46 1 0 3.139901 -0.270813 -1.478746 47 1 0 7.214251 -0.092816 1.338415 48 1 0 5.301329 0.407636 -2.486072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055912 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712128 3.122983 4.815571 7 N 5.912199 4.734294 6.521274 2.772881 1.349577 8 N 7.136053 4.963736 6.344694 4.780256 2.187867 9 N 9.345860 12.855684 15.789331 9.556290 11.125808 10 C 3.848764 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653920 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918415 4.078985 6.374925 2.818970 5.020913 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388113 5.657662 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937864 3.808897 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124281 5.859810 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636037 11.128794 5.189848 6.622873 25 C 7.053723 5.364572 6.576724 4.013807 2.088021 26 C 4.698072 8.708951 12.423359 6.535646 7.699230 27 C 4.973002 8.083974 11.083461 4.944705 6.771789 28 C 6.072588 9.988700 13.530159 7.465370 8.733287 29 C 6.289889 9.446845 12.305421 6.114120 7.924291 30 C 6.761257 10.325260 13.481421 7.288095 8.838259 31 C 8.185532 11.716891 14.742034 8.515692 10.081124 32 H 2.767225 2.329096 6.072289 3.303053 4.099013 33 H 3.256705 3.891589 7.434560 2.591227 2.072404 34 H 3.393041 2.308001 6.344583 3.353684 2.058709 35 H 4.383500 4.939816 6.928041 2.532644 5.191265 36 H 4.786749 3.886275 5.438055 3.107208 5.164711 37 H 3.830540 4.584621 7.059770 3.847754 5.932864 38 H 5.192017 4.597767 6.379202 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324309 3.846037 40 H 6.933699 2.569917 2.608268 5.837285 5.206702 41 H 8.351583 5.192123 2.596954 4.754447 5.441588 42 H 5.843718 3.436311 6.098986 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168657 6.683604 44 H 7.988068 6.365395 7.067433 4.607546 3.129264 45 H 4.428416 8.666799 12.651804 7.013073 7.895224 46 H 4.905286 7.481550 10.171294 4.051922 6.173041 47 H 6.770905 10.836249 14.517120 8.492516 9.609385 48 H 7.114108 9.936742 12.434216 6.290337 8.272139 6 7 8 9 10 6 N 0.000000 7 N 5.095195 0.000000 8 N 6.966898 2.252643 0.000000 9 N 7.608831 10.738304 12.739429 0.000000 10 C 3.231796 2.969042 4.488288 10.393225 0.000000 11 C 2.494550 4.447271 5.930071 10.046716 1.559945 12 C 3.589143 2.425797 3.605261 10.456600 1.545803 13 C 4.669998 3.409157 4.386775 11.831896 1.533403 14 C 3.018415 5.376603 7.010243 10.085079 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296380 4.661409 12.931001 2.574527 17 C 5.495850 3.687967 4.700322 12.223311 2.546930 18 C 1.376571 5.989046 7.757363 6.861708 4.436284 19 C 6.849444 5.215236 5.204193 14.225844 3.864169 20 C 6.830501 4.712963 5.236654 13.575000 3.842030 21 C 6.061163 2.196960 1.323656 12.320761 3.595119 22 C 2.314018 6.459331 7.932031 7.769449 4.804761 23 C 7.391511 5.363713 5.451022 14.495584 4.329254 24 C 2.453373 6.717378 8.618585 5.392281 5.550727 25 C 6.404673 1.322755 1.352588 11.785554 4.116895 26 C 3.743709 7.842133 9.627344 4.830638 6.819130 27 C 2.828654 6.601379 8.684959 4.831126 5.640386 28 C 4.877712 8.717957 10.571815 3.509255 7.924687 29 C 4.213764 7.615873 9.717667 3.509376 6.931854 30 C 5.070245 8.620708 10.617585 2.590961 7.978378 31 C 6.464512 9.759823 11.764024 1.162684 9.297847 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975688 2.731235 4.161860 9.485927 2.159913 34 H 4.070065 3.300896 3.916529 11.136659 2.193617 35 H 2.788831 5.287868 7.162270 9.302658 2.829140 36 H 4.056949 5.499280 6.959493 11.051017 2.764578 37 H 3.249713 6.381141 7.969545 10.118004 3.498893 38 H 3.790142 1.920709 4.050612 9.743691 1.932024 39 H 5.269196 3.536691 4.938840 11.522501 2.709380 40 H 7.581394 6.052063 5.759783 15.064884 4.726809 41 H 7.572041 5.288364 5.822230 13.983809 4.712078 42 H 6.412317 3.226026 2.152757 12.924690 4.004451 43 H 3.358086 7.318103 8.674031 7.740843 5.823871 44 H 7.107214 2.102387 2.149581 11.951682 4.950636 45 H 4.108536 8.202067 9.821798 5.631443 7.093188 46 H 2.446979 5.922939 8.084793 5.650215 4.884237 47 H 5.844445 9.635596 11.407919 3.492276 8.893207 48 H 4.842405 7.804118 9.969375 3.492705 7.274595 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581604 7.045896 5.325875 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169148 6.679877 8.326095 6.620461 4.728341 27 C 5.219295 5.885476 7.081125 5.345124 4.121074 28 C 7.360711 7.820495 9.434410 7.690333 5.975667 29 C 6.581722 7.151272 8.351128 6.619100 5.506201 30 C 7.542749 8.031677 9.450552 7.694307 6.305569 31 C 8.916924 9.357416 10.751290 8.998536 7.715711 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746068 39 H 3.762739 3.868983 2.130447 3.647092 4.943981 40 H 5.144830 5.084998 3.426304 5.605985 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387466 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818392 8.580526 6.945461 4.859429 46 H 4.566112 5.328950 6.253269 4.559620 3.714014 47 H 8.300353 8.701551 10.409956 8.675426 6.872128 48 H 7.044676 7.611733 8.613054 6.933263 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286137 6.827751 4.503041 4.967806 22 C 6.654631 7.289121 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797892 1.469647 9.267844 9.165724 25 C 4.878311 4.314082 7.253571 5.543563 5.039920 26 C 9.117100 9.143454 2.509658 10.483535 10.510189 27 C 8.136403 7.597781 2.481219 9.433184 8.964643 28 C 10.316847 10.141706 3.778426 11.674839 11.520458 29 C 9.457594 8.766779 3.760659 10.737422 10.123232 30 C 10.474942 9.978199 4.270776 11.795609 11.350208 31 C 11.821730 11.197362 5.699034 13.127681 12.559276 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742718 34 H 2.891523 4.123422 4.789271 4.167404 5.117062 35 H 4.547005 3.839363 4.089927 5.565101 4.988111 36 H 3.345346 3.003216 5.342257 4.126970 3.842811 37 H 4.526214 4.631123 4.294148 5.487937 5.574456 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101121 4.363319 5.343287 43 H 7.573202 8.328463 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227920 9.524071 2.744105 10.599318 10.867123 46 H 7.388442 6.654084 2.669063 8.637355 8.005643 47 H 11.240176 11.164338 4.653813 12.608160 12.542958 48 H 9.807944 8.861084 4.628225 11.031358 10.182045 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831962 2.536957 9.801343 0.000000 25 C 2.089372 7.653753 5.590005 7.959527 0.000000 26 C 8.831376 3.022846 11.093196 1.402964 9.029186 27 C 8.055397 3.775693 9.774206 1.402382 7.837874 28 C 9.883832 4.406271 12.200369 2.424425 9.869637 29 C 9.194316 4.956927 11.009057 2.425332 8.787794 30 C 10.053229 5.215040 12.167418 2.801321 9.763649 31 C 11.285995 6.619655 13.438934 4.229598 10.848331 32 H 4.932052 4.210176 4.841779 5.685542 6.023789 33 H 3.200708 3.813812 6.125282 4.665767 3.870579 34 H 2.644134 4.597201 5.107104 6.059898 4.134403 35 H 6.395687 4.867237 5.722392 4.890385 6.516176 36 H 6.130331 5.780776 4.311368 6.390269 6.561046 37 H 6.992462 4.639007 5.928880 5.348563 7.579846 38 H 3.676106 5.656097 5.115235 5.628943 3.138567 39 H 4.673285 7.271874 3.372147 7.420730 4.257627 40 H 5.014879 8.509365 2.162193 9.983306 6.292920 41 H 5.752466 9.428397 2.144692 9.837584 5.504520 42 H 1.081204 6.933269 5.138541 8.219867 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460013 44 H 3.135160 8.472844 6.176517 8.523587 1.081474 45 H 8.938724 2.724625 11.328465 2.165072 9.361457 46 H 7.495508 4.041941 8.879640 2.146511 7.179510 47 H 10.709683 5.065161 13.184781 3.407462 10.753442 48 H 9.557921 5.899373 11.170669 3.408667 8.934292 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701886 5.033343 6.817916 6.267600 7.067066 34 H 7.053716 6.561766 8.284152 7.868326 8.649495 35 H 6.246463 4.652223 7.182041 5.841655 7.013051 36 H 7.700589 6.336364 8.755501 7.577678 8.706248 37 H 6.539017 5.498991 7.627068 6.752624 7.724392 38 H 6.922304 5.333521 7.787594 6.409675 7.568138 39 H 8.795608 7.042538 9.686067 8.119191 9.389369 40 H 11.140723 10.255909 12.380702 11.587583 12.590588 41 H 11.208399 9.504664 12.145445 10.585481 11.866433 42 H 9.152796 8.599561 10.284873 9.794157 10.582135 43 H 2.913955 4.322643 4.250371 5.322036 5.296146 44 H 9.590791 8.255370 10.319917 9.086117 10.091711 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387759 3.255223 0.000000 34 H 10.014039 2.600320 1.779291 0.000000 35 H 8.253197 3.058780 4.263552 4.742530 0.000000 36 H 9.983772 2.497023 4.715379 4.521861 1.776177 37 H 9.030424 2.473889 4.856454 4.871169 1.774211 38 H 8.739434 4.031682 2.596255 3.461022 3.486426 39 H 10.539912 4.317403 4.524858 4.582934 3.537711 40 H 13.949312 4.492492 6.144176 4.647853 6.435113 41 H 13.012464 5.803940 6.595762 6.117198 5.550280 42 H 11.860693 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653320 5.377854 5.923692 44 H 11.080754 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852252 7.031726 6.730753 46 H 4.595074 5.568999 4.604018 6.095424 3.760355 47 H 2.674790 8.952424 7.677656 9.100732 8.212681 48 H 2.674674 8.044443 6.794688 8.420461 6.039873 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164099 4.705042 2.406571 0.000000 40 H 4.929329 6.131867 6.047395 4.950192 0.000000 41 H 4.515276 6.282800 4.761515 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655059 43 H 6.816025 5.599302 6.650633 8.332470 9.349280 44 H 7.244550 8.325996 3.662060 4.639131 7.108607 45 H 8.028964 6.785755 7.414457 9.288284 11.167955 46 H 5.482110 4.845301 4.479015 6.044113 9.511438 47 H 9.751567 8.559784 8.797375 10.735294 13.276253 48 H 7.808045 7.138961 6.533420 8.108693 11.938672 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766180 4.166474 9.281400 0.000000 45 H 11.638140 9.138477 2.245584 10.004344 0.000000 46 H 8.497672 8.098986 4.796305 7.573944 4.297090 47 H 13.190341 11.064169 4.696869 11.209087 2.451697 48 H 10.539254 10.243511 6.345036 9.119204 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637689788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2158 1029. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000454 -0.000002902 -0.000001977 2 9 0.000000271 -0.000002223 -0.000000762 3 9 -0.000000131 0.000001189 -0.000000227 4 8 -0.000000247 0.000001342 0.000000554 5 7 0.000000126 -0.000001056 0.000002583 6 7 -0.000000006 -0.000000174 -0.000001254 7 7 -0.000000355 0.000000247 0.000003670 8 7 -0.000000135 -0.000000940 0.000004746 9 7 -0.000000310 0.000002450 0.000000033 10 6 0.000000023 0.000000041 0.000000124 11 6 0.000000165 -0.000000384 -0.000001539 12 6 0.000000037 -0.000001225 0.000001243 13 6 -0.000000067 0.000000330 -0.000000041 14 6 0.000000034 0.000001001 -0.000002651 15 6 0.000000197 -0.000000962 -0.000001561 16 6 0.000000156 -0.000000800 -0.000000383 17 6 -0.000000196 0.000001775 0.000000339 18 6 0.000000212 -0.000001047 -0.000001302 19 6 0.000000115 -0.000000545 -0.000000465 20 6 -0.000000236 0.000002095 0.000000226 21 6 0.000000070 -0.000001944 0.000003539 22 6 0.000000401 -0.000002594 -0.000001695 23 6 -0.000000112 0.000000918 -0.000000171 24 6 0.000000101 -0.000000344 -0.000001044 25 6 -0.000000305 0.000000149 0.000004725 26 6 0.000000214 -0.000001135 -0.000001162 27 6 -0.000000129 0.000001226 -0.000000712 28 6 0.000000088 -0.000000443 -0.000000877 29 6 -0.000000197 0.000001958 -0.000000416 30 6 -0.000000117 0.000001103 -0.000000434 31 6 -0.000000109 0.000001896 -0.000000279 32 1 0.000000264 -0.000001291 -0.000002012 33 1 0.000000063 -0.000001417 0.000001330 34 1 0.000000240 -0.000002375 0.000000780 35 1 -0.000000091 0.000001938 -0.000002264 36 1 -0.000000012 0.000001442 -0.000002711 37 1 0.000000137 0.000000676 -0.000003820 38 1 -0.000000253 0.000001379 0.000001685 39 1 -0.000000333 0.000002685 0.000000597 40 1 0.000000206 -0.000001463 -0.000000798 41 1 -0.000000402 0.000003223 0.000000483 42 1 0.000000131 -0.000002920 0.000003202 43 1 0.000000517 -0.000003501 -0.000001833 44 1 -0.000000444 0.000001029 0.000005648 45 1 0.000000341 -0.000002357 -0.000001420 46 1 -0.000000190 0.000001864 -0.000000608 47 1 0.000000168 -0.000001078 -0.000000958 48 1 -0.000000352 0.000003165 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001527 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 0.000000026 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 51 DE= 4.55D-12 DEPred=-1.69D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 ITU= -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00172 0.00278 0.00313 0.00500 Eigenvalues --- 0.00537 0.01011 0.01232 0.01403 0.01502 Eigenvalues --- 0.01803 0.01861 0.01900 0.01998 0.02068 Eigenvalues --- 0.02095 0.02138 0.02161 0.02164 0.02181 Eigenvalues --- 0.02195 0.02205 0.02210 0.02216 0.02239 Eigenvalues --- 0.02258 0.02269 0.02277 0.02302 0.02474 Eigenvalues --- 0.02518 0.02903 0.03226 0.03899 0.04517 Eigenvalues --- 0.04859 0.04993 0.05323 0.05591 0.05673 Eigenvalues --- 0.05699 0.05792 0.05950 0.06458 0.07126 Eigenvalues --- 0.07344 0.08329 0.08844 0.09313 0.12326 Eigenvalues --- 0.13307 0.14351 0.15155 0.15252 0.15507 Eigenvalues --- 0.15957 0.15990 0.16005 0.16011 0.16019 Eigenvalues --- 0.16032 0.16089 0.16130 0.16379 0.16786 Eigenvalues --- 0.18333 0.18924 0.19713 0.21406 0.21937 Eigenvalues --- 0.22071 0.22468 0.22738 0.23427 0.23542 Eigenvalues --- 0.24014 0.24281 0.24598 0.24712 0.24979 Eigenvalues --- 0.25159 0.25409 0.25903 0.26729 0.26885 Eigenvalues --- 0.27755 0.28365 0.29613 0.30148 0.31172 Eigenvalues --- 0.32356 0.33013 0.33764 0.34428 0.34452 Eigenvalues --- 0.34508 0.34537 0.34768 0.35053 0.35246 Eigenvalues --- 0.35275 0.35402 0.35430 0.35478 0.35526 Eigenvalues --- 0.35612 0.35626 0.35856 0.36062 0.36264 Eigenvalues --- 0.37054 0.41129 0.41828 0.42490 0.42628 Eigenvalues --- 0.43287 0.43525 0.44204 0.45262 0.46029 Eigenvalues --- 0.46319 0.46550 0.47373 0.47653 0.47774 Eigenvalues --- 0.48189 0.48927 0.49282 0.50936 0.52335 Eigenvalues --- 0.53187 0.54502 0.55682 0.56916 0.61077 Eigenvalues --- 0.63570 0.64720 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.37223317D-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= 6.16727597D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79357 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 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0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.875028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699222 2.560498 2 9 0 -3.564196 -1.141140 1.726118 3 9 0 -6.997834 -1.095843 -1.446811 4 8 0 -0.865139 0.299099 -1.248627 5 7 0 -2.138673 2.031009 0.744903 6 7 0 1.551828 -1.018687 0.226071 7 7 0 -1.836898 2.740392 -0.362827 8 7 0 -3.519336 3.728123 0.763312 9 7 0 8.662031 0.908799 -1.677648 10 6 0 -1.555351 -0.206459 -0.134784 11 6 0 -0.883257 -1.559380 0.254219 12 6 0 -1.436215 0.798071 1.034075 13 6 0 -3.029951 -0.451155 -0.476843 14 6 0 -0.800264 -2.502910 -0.946786 15 6 0 0.480486 -1.380408 0.864371 16 6 0 -3.962136 -0.902167 0.458143 17 6 0 -3.507683 -0.230940 -1.770220 18 6 0 2.651604 -0.963634 1.052152 19 6 0 -5.296489 -1.126409 0.164189 20 6 0 -4.838479 -0.441981 -2.116398 21 6 0 -3.143230 2.630366 1.400131 22 6 0 2.402604 -1.301836 2.359305 23 6 0 -5.711757 -0.886709 -1.136780 24 6 0 3.948688 -0.565170 0.487650 25 6 0 -2.694749 3.745800 -0.308712 26 6 0 5.109989 -0.509767 1.272900 27 6 0 4.036730 -0.229584 -0.871139 28 6 0 6.322506 -0.131742 0.722095 29 6 0 5.244373 0.149928 -1.433827 30 6 0 6.396693 0.200986 -0.638261 31 6 0 7.645464 0.591199 -1.211220 32 1 0 -1.524016 -2.012525 1.016860 33 1 0 -0.379398 1.029933 1.189486 34 1 0 -1.852696 0.390273 1.955061 35 1 0 -0.145847 -2.084457 -1.712904 36 1 0 -1.791232 -2.664025 -1.378817 37 1 0 -0.399250 -3.470730 -0.635008 38 1 0 -1.068410 1.252700 -1.303741 39 1 0 -2.801795 0.108824 -2.519677 40 1 0 -5.983363 -1.475463 0.925908 41 1 0 -5.196860 -0.267887 -3.124654 42 1 0 -3.555704 2.243193 2.321524 43 1 0 3.085089 -1.341541 3.196192 44 1 0 -2.716499 4.514515 -1.069101 45 1 0 5.073527 -0.764547 2.326813 46 1 0 3.139925 -0.270915 -1.478774 47 1 0 7.214223 -0.092703 1.338448 48 1 0 5.301354 0.407539 -2.486093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595132 4.267119 6.292462 0.000000 5 N 5.055918 3.613506 6.179988 2.931819 0.000000 6 N 2.560020 5.332808 8.712130 3.122984 4.815562 7 N 5.912207 4.734294 6.521271 2.772881 1.349577 8 N 7.136058 4.963741 6.344701 4.780258 2.187867 9 N 9.345860 12.855680 15.789340 9.556295 11.125795 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363680 2.390151 3.835067 12 C 3.653926 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906575 14 C 3.918413 4.078989 6.374931 2.818967 5.020914 15 C 1.746932 4.142380 7.832485 3.015993 4.302561 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254751 9.968648 4.388116 5.657654 19 C 6.530298 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133963 4.646684 21 C 5.937867 3.808902 6.070230 4.200050 1.340778 22 C 1.710429 6.002453 10.143825 5.124287 5.859808 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128796 5.189851 6.622862 25 C 7.053730 5.364574 6.576725 4.013808 2.088021 26 C 4.698071 8.708934 12.423353 6.535635 7.699184 27 C 4.973003 8.083981 11.083474 4.944727 6.771815 28 C 6.072587 9.988685 13.530155 7.465361 8.733245 29 C 6.289889 9.446851 12.305436 6.114139 7.924311 30 C 6.761257 10.325256 13.481427 7.288099 8.838247 31 C 8.185532 11.716887 14.742041 8.515697 10.081112 32 H 2.767223 2.329097 6.072287 3.303053 4.099016 33 H 3.256714 3.891589 7.434560 2.591228 2.072404 34 H 3.393044 2.308002 6.344582 3.353684 2.058709 35 H 4.383497 4.939821 6.928050 2.532642 5.191265 36 H 4.786747 3.886283 5.438062 3.107202 5.164711 37 H 3.830536 4.584625 7.059774 3.847751 5.932864 38 H 5.192025 4.597767 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933694 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754445 5.441589 42 H 5.843719 3.436319 6.098997 4.874897 2.130430 43 H 2.445228 6.812802 11.103296 6.168665 6.683607 44 H 7.988076 6.365396 7.067433 4.607547 3.129264 45 H 4.428414 8.666771 12.651789 7.013051 7.895152 46 H 4.905288 7.481568 10.171316 4.051965 6.173102 47 H 6.770904 10.836227 14.517111 8.492500 9.609325 48 H 7.114109 9.936755 12.434239 6.290368 8.272182 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966889 2.252643 0.000000 9 N 7.608833 10.738296 12.739411 0.000000 10 C 3.231794 2.969041 4.488291 10.393225 0.000000 11 C 2.494550 4.447271 5.930074 10.046718 1.559945 12 C 3.589135 2.425797 3.605261 10.456591 1.545803 13 C 4.669997 3.409156 4.386781 11.831899 1.533403 14 C 3.018418 5.376601 7.010247 10.085085 2.550135 15 C 1.298477 4.884391 6.488904 8.867920 2.553644 16 C 5.520076 4.296378 4.661415 12.931002 2.574527 17 C 5.495851 3.687966 4.700330 12.223319 2.546930 18 C 1.376571 5.989042 7.757352 6.861709 4.436282 19 C 6.849443 5.215234 5.204200 14.225847 3.864169 20 C 6.830503 4.712960 5.236663 13.575009 3.842030 21 C 6.061153 2.196959 1.323656 12.320743 3.595122 22 C 2.314019 6.459334 7.932027 7.769449 4.804762 23 C 7.391512 5.363710 5.451030 14.495591 4.329254 24 C 2.453373 6.717370 8.618570 5.392281 5.550725 25 C 6.404666 1.322755 1.352588 11.785542 4.116896 26 C 3.743710 7.842091 9.627287 4.830638 6.819115 27 C 2.828655 6.601413 8.684988 4.831126 5.640401 28 C 4.877713 8.717918 10.571760 3.509255 7.924674 29 C 4.213765 7.615901 9.717691 3.509376 6.931867 30 C 5.070246 8.620701 10.617568 2.590961 7.978378 31 C 6.464514 9.759815 11.764006 1.162684 9.297848 32 H 3.327743 4.958997 6.082814 10.933895 2.142228 33 H 2.975676 2.731237 4.161858 9.485915 2.159913 34 H 4.070056 3.300896 3.916529 11.136648 2.193617 35 H 2.788833 5.287866 7.162273 9.302663 2.829141 36 H 4.056951 5.499277 6.959498 11.051022 2.764577 37 H 3.249719 6.381140 7.969549 10.118013 3.498893 38 H 3.790141 1.920708 4.050613 9.743693 1.932024 39 H 5.269198 3.536690 4.938847 11.522512 2.709380 40 H 7.581393 6.052061 5.759789 15.064885 4.726809 41 H 7.572044 5.288362 5.822238 13.983822 4.712078 42 H 6.412306 3.226026 2.152757 12.924668 4.004455 43 H 3.358086 7.318111 8.674032 7.740842 5.823873 44 H 7.107209 2.102387 2.149581 11.951672 4.950637 45 H 4.108536 8.201997 9.821707 5.631443 7.093162 46 H 2.446980 5.923012 8.084863 5.650215 4.884268 47 H 5.844446 9.635536 11.407839 3.492276 8.893187 48 H 4.842406 7.804173 9.969428 3.492706 7.274617 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526546 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486717 17 C 3.570815 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451314 5.905973 4.275571 2.218719 19 C 4.435334 4.400231 2.450323 4.831673 5.824793 20 C 4.744701 4.799855 2.441106 4.682158 6.169037 21 C 4.896383 2.530849 3.609936 6.111304 5.431819 22 C 3.910831 4.571912 6.187086 4.757223 2.436296 23 C 5.069692 5.082455 2.795945 5.174067 6.526271 24 C 4.938688 5.581594 7.045896 5.325879 3.582591 25 C 5.634122 3.475067 4.213676 6.560685 6.142984 26 C 6.169149 6.679841 8.326083 6.620477 4.728341 27 C 5.219297 5.885495 7.081140 5.345114 4.121075 28 C 7.360712 7.820463 9.434401 7.690348 5.975668 29 C 6.581723 7.151286 8.351141 6.619093 5.506202 30 C 7.542751 8.031667 9.450553 7.694312 6.305570 31 C 8.916927 9.357406 10.751292 8.998542 7.715712 32 H 1.094319 2.812020 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579698 34 H 2.762937 1.089940 2.829856 4.230701 3.125484 35 H 2.165422 4.185680 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782053 3.746070 39 H 3.762738 3.868983 2.130447 3.647091 4.943983 40 H 5.144831 5.084998 3.426304 5.605992 6.464841 41 H 5.629556 5.707341 3.426366 5.391521 7.027253 42 H 5.086775 2.870215 3.920049 6.387472 5.616459 43 H 4.944737 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458075 5.010679 7.275381 6.979193 45 H 6.356940 6.818336 8.580504 6.945486 4.859429 46 H 4.566114 5.328996 6.253296 4.559594 3.714016 47 H 8.300354 8.701506 10.409940 8.675447 6.872128 48 H 7.044678 7.611764 8.613076 6.933248 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758262 1.391184 8.149427 2.424726 0.000000 21 C 3.746564 4.286144 6.827739 4.503047 4.967813 22 C 6.654628 7.289122 1.372965 8.007829 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918054 7.797895 1.469648 9.267843 9.165727 25 C 4.878313 4.314085 7.253565 5.543565 5.039923 26 C 9.117087 9.143446 2.509658 10.483524 10.510183 27 C 8.136413 7.597797 2.481219 9.433195 8.964659 28 C 10.316836 10.141701 3.778426 11.674830 11.520455 29 C 9.457604 8.766796 3.760660 10.737433 10.123249 30 C 10.474942 9.978205 4.270776 11.795610 11.350215 31 C 11.821730 11.197370 5.699035 13.127683 12.559285 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630447 5.466152 5.742717 34 H 2.891523 4.123422 4.789261 4.167404 5.117062 35 H 4.547012 3.839369 4.089928 5.565109 4.988118 36 H 3.345353 3.003216 5.342259 4.126978 3.842813 37 H 4.526218 4.631123 4.294153 5.487941 5.574458 38 H 4.015138 2.892896 4.929591 5.068691 4.212573 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917856 3.400511 1.084124 42 H 3.678406 4.781842 7.101107 4.363329 5.343297 43 H 7.573199 8.328465 2.219827 8.915726 9.582053 44 H 5.764073 4.861778 7.957786 6.324348 5.492403 45 H 9.227897 9.524054 2.744105 10.599298 10.867108 46 H 7.388464 6.654114 2.669064 8.637376 8.005670 47 H 11.240159 11.164327 4.653813 12.608145 12.542949 48 H 9.807962 8.861110 4.628225 11.031376 10.182071 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040145 8.845213 0.000000 24 C 7.831946 2.536957 9.801345 0.000000 25 C 2.089372 7.653754 5.590006 7.959517 0.000000 26 C 8.831322 3.022845 11.093189 1.402964 9.029135 27 C 8.055421 3.775694 9.774220 1.402382 7.837908 28 C 9.883781 4.406270 12.200364 2.424425 9.869589 29 C 9.194334 4.956927 11.009071 2.425332 8.787823 30 C 10.053211 5.215039 12.167423 2.801321 9.763638 31 C 11.285977 6.619654 13.438940 4.229598 10.848319 32 H 4.932057 4.210175 4.841777 5.685542 6.023792 33 H 3.200706 3.813812 6.125282 4.665754 3.870579 34 H 2.644133 4.597197 5.107104 6.059886 4.134403 35 H 6.395689 4.867236 5.722401 4.890388 6.516176 36 H 6.130336 5.780776 4.311374 6.390272 6.561046 37 H 6.992466 4.639008 5.928884 5.348571 7.579847 38 H 3.676107 5.656103 5.115234 5.628944 3.138568 39 H 4.673291 7.271877 3.372147 7.420735 4.257631 40 H 5.014885 8.509360 2.162193 9.983303 6.292922 41 H 5.752473 9.428399 2.144692 9.837589 5.504523 42 H 1.081204 6.933260 5.138551 8.219848 3.149161 43 H 7.602225 1.080621 9.816619 2.946991 8.460019 44 H 3.135160 8.472846 6.176517 8.523579 1.081474 45 H 8.938639 2.724623 11.328449 2.165072 9.361375 46 H 7.495569 4.041942 8.879664 2.146511 7.179586 47 H 10.709609 5.065159 13.184770 3.407462 10.753370 48 H 9.557965 5.899373 11.170691 3.408667 8.934352 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806898 6.137207 8.074165 7.516193 8.389082 33 H 5.701843 5.033363 6.817878 6.267614 7.067052 34 H 7.053680 6.561780 8.284119 7.868336 8.649484 35 H 6.246478 4.652212 7.182055 5.841647 7.013056 36 H 7.700603 6.336355 8.755515 7.577671 8.706253 37 H 6.539047 5.498973 7.627095 6.752612 7.724400 38 H 6.922282 5.333551 7.787576 6.409701 7.568139 39 H 8.795602 7.042558 9.686064 8.119210 9.389377 40 H 11.140711 10.255918 12.380692 11.587592 12.590588 41 H 11.208395 9.504682 12.145444 10.585500 11.866443 42 H 9.152740 8.599580 10.284820 9.794171 10.582115 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590740 8.255408 10.319869 9.086151 10.091701 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387747 3.255226 0.000000 34 H 10.014027 2.600324 1.779291 0.000000 35 H 8.253202 3.058780 4.263548 4.742529 0.000000 36 H 9.983777 2.497023 4.715377 4.521864 1.776177 37 H 9.030433 2.473889 4.856453 4.871170 1.774211 38 H 8.739436 4.031682 2.596256 3.461022 3.486424 39 H 10.539922 4.317400 4.524858 4.582934 3.537714 40 H 13.949313 4.492492 6.144176 4.647853 6.435121 41 H 13.012476 5.803937 6.595762 6.117198 5.550288 42 H 11.860672 4.892958 3.583633 2.543196 6.828783 43 H 6.630067 5.142329 4.653324 5.377853 5.923689 44 H 11.080744 6.955250 4.765036 5.186626 7.111200 45 H 4.579365 6.841125 5.852185 7.031670 6.730776 46 H 4.595074 5.568998 4.604069 6.095462 3.760326 47 H 2.674790 8.952427 7.677603 9.100686 8.212701 48 H 2.674674 8.044443 6.794719 8.420486 6.039857 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983571 4.817236 0.000000 39 H 3.164094 4.705040 2.406569 0.000000 40 H 4.929340 6.131872 6.047393 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394268 7.166114 4.506690 5.344262 4.655070 43 H 6.816024 5.599300 6.650642 8.332474 9.349275 44 H 7.244548 8.325996 3.662061 4.639133 7.108607 45 H 8.028987 6.785801 7.414418 9.288269 11.167934 46 H 5.482087 4.845257 4.479076 6.044147 9.511456 47 H 9.751587 8.559823 8.797345 10.735285 13.276237 48 H 7.808031 7.138934 6.533464 8.108722 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217698 0.000000 43 H 10.473610 7.597071 0.000000 44 H 5.766182 4.166474 9.281408 0.000000 45 H 11.638128 9.138390 2.245580 10.004261 0.000000 46 H 8.497700 8.099040 4.796307 7.574026 4.297090 47 H 13.190335 11.064094 4.696866 11.209014 2.451696 48 H 10.539282 10.243549 6.345036 9.119270 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636062691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3463 3301. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2414 757. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000451 -0.000002870 -0.000001863 2 9 0.000000321 -0.000002243 -0.000000661 3 9 -0.000000116 0.000001188 -0.000000233 4 8 -0.000000141 0.000001375 0.000000604 5 7 -0.000000325 -0.000000849 0.000002882 6 7 0.000000238 -0.000000202 -0.000001281 7 7 -0.000000026 0.000000286 0.000003257 8 7 -0.000000158 -0.000001393 0.000005061 9 7 -0.000000251 0.000002467 -0.000000005 10 6 -0.000000021 0.000000056 -0.000000034 11 6 0.000000088 -0.000000411 -0.000001575 12 6 0.000000134 -0.000001394 0.000001177 13 6 0.000000003 0.000000339 0.000000056 14 6 0.000000015 0.000001020 -0.000002666 15 6 0.000000180 -0.000000989 -0.000001517 16 6 0.000000074 -0.000000783 -0.000000484 17 6 -0.000000249 0.000001786 0.000000265 18 6 0.000000205 -0.000001003 -0.000001356 19 6 0.000000024 -0.000000558 -0.000000540 20 6 -0.000000259 0.000002089 0.000000252 21 6 -0.000000079 -0.000001728 0.000003573 22 6 0.000000358 -0.000002598 -0.000001740 23 6 -0.000000063 0.000000899 -0.000000101 24 6 0.000000075 -0.000000311 -0.000001098 25 6 -0.000000223 0.000000148 0.000004719 26 6 0.000000164 -0.000001175 -0.000001163 27 6 -0.000000087 0.000001244 -0.000000589 28 6 0.000000076 -0.000000476 -0.000000816 29 6 -0.000000211 0.000001980 -0.000000407 30 6 -0.000000106 0.000001145 -0.000000615 31 6 -0.000000269 0.000001827 -0.000000184 32 1 0.000000256 -0.000001286 -0.000001973 33 1 0.000000135 -0.000001406 0.000001340 34 1 0.000000216 -0.000002379 0.000000805 35 1 -0.000000099 0.000001925 -0.000002250 36 1 -0.000000008 0.000001439 -0.000002705 37 1 0.000000140 0.000000684 -0.000003810 38 1 -0.000000266 0.000001442 0.000001677 39 1 -0.000000351 0.000002690 0.000000602 40 1 0.000000226 -0.000001464 -0.000000795 41 1 -0.000000391 0.000003224 0.000000489 42 1 0.000000212 -0.000002876 0.000003031 43 1 0.000000479 -0.000003479 -0.000001851 44 1 -0.000000427 0.000001043 0.000005616 45 1 0.000000357 -0.000002375 -0.000001437 46 1 -0.000000155 0.000001891 -0.000000616 47 1 0.000000207 -0.000001109 -0.000000933 48 1 -0.000000350 0.000003172 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001529 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 0.000000041 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 52 DE= 4.41D-11 DEPred=-6.88D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 ITU= 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00174 0.00281 0.00312 0.00505 Eigenvalues --- 0.00537 0.01012 0.01232 0.01400 0.01501 Eigenvalues --- 0.01804 0.01862 0.01904 0.01997 0.02069 Eigenvalues --- 0.02097 0.02138 0.02162 0.02164 0.02180 Eigenvalues --- 0.02195 0.02206 0.02210 0.02216 0.02239 Eigenvalues --- 0.02258 0.02269 0.02277 0.02302 0.02474 Eigenvalues --- 0.02518 0.02903 0.03234 0.03899 0.04513 Eigenvalues --- 0.04858 0.04995 0.05334 0.05590 0.05671 Eigenvalues --- 0.05699 0.05782 0.05934 0.06477 0.07116 Eigenvalues --- 0.07347 0.08331 0.08851 0.09311 0.12336 Eigenvalues --- 0.13304 0.14386 0.15153 0.15221 0.15499 Eigenvalues --- 0.15957 0.15991 0.16005 0.16011 0.16019 Eigenvalues --- 0.16033 0.16089 0.16132 0.16376 0.16789 Eigenvalues --- 0.18356 0.18901 0.19710 0.21398 0.21932 Eigenvalues --- 0.22071 0.22466 0.22734 0.23421 0.23534 Eigenvalues --- 0.24015 0.24282 0.24649 0.24707 0.24979 Eigenvalues --- 0.25162 0.25420 0.25914 0.26754 0.26900 Eigenvalues --- 0.27770 0.28386 0.29623 0.30172 0.31207 Eigenvalues --- 0.32398 0.33029 0.33767 0.34428 0.34452 Eigenvalues --- 0.34507 0.34540 0.34770 0.35050 0.35260 Eigenvalues --- 0.35274 0.35403 0.35431 0.35480 0.35528 Eigenvalues --- 0.35617 0.35630 0.35855 0.36058 0.36270 Eigenvalues --- 0.37058 0.41121 0.41832 0.42520 0.42623 Eigenvalues --- 0.43293 0.43528 0.44202 0.45270 0.46080 Eigenvalues --- 0.46328 0.46551 0.47371 0.47655 0.47773 Eigenvalues --- 0.48213 0.48949 0.49294 0.50959 0.52323 Eigenvalues --- 0.53216 0.54507 0.55693 0.56942 0.61124 Eigenvalues --- 0.63583 0.64748 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.14950100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30406 0.69594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 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-3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-1.367754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699221 2.560505 2 9 0 -3.564197 -1.141128 1.726123 3 9 0 -6.997833 -1.095847 -1.446809 4 8 0 -0.865137 0.299092 -1.248630 5 7 0 -2.138670 2.031012 0.744892 6 7 0 1.551827 -1.018688 0.226076 7 7 0 -1.836894 2.740390 -0.362841 8 7 0 -3.519334 3.728125 0.763292 9 7 0 8.662024 0.908814 -1.677648 10 6 0 -1.555350 -0.206461 -0.134784 11 6 0 -0.883257 -1.559381 0.254226 12 6 0 -1.436213 0.798075 1.034071 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800265 -2.502917 -0.946774 15 6 0 0.480486 -1.380407 0.864377 16 6 0 -3.962136 -0.902163 0.458146 17 6 0 -3.507682 -0.230949 -1.770221 18 6 0 2.651604 -0.963635 1.052156 19 6 0 -5.296488 -1.126405 0.164193 20 6 0 -4.838477 -0.441991 -2.116398 21 6 0 -3.143228 2.630371 1.400117 22 6 0 2.402604 -1.301837 2.359310 23 6 0 -5.711756 -0.886712 -1.136777 24 6 0 3.948687 -0.565170 0.487653 25 6 0 -2.694745 3.745798 -0.308732 26 6 0 5.109999 -0.509814 1.272890 27 6 0 4.036717 -0.229535 -0.871124 28 6 0 6.322514 -0.131785 0.722085 29 6 0 5.244358 0.149981 -1.433813 30 6 0 6.396689 0.200994 -0.638260 31 6 0 7.645458 0.591211 -1.211220 32 1 0 -1.524017 -2.012521 1.016869 33 1 0 -0.379396 1.029937 1.189480 34 1 0 -1.852693 0.390281 1.955058 35 1 0 -0.145848 -2.084468 -1.712894 36 1 0 -1.791234 -2.664034 -1.378804 37 1 0 -0.399252 -3.470735 -0.634991 38 1 0 -1.068407 1.252692 -1.303748 39 1 0 -2.801792 0.108811 -2.519680 40 1 0 -5.983363 -1.475455 0.925913 41 1 0 -5.196857 -0.267902 -3.124655 42 1 0 -3.555703 2.243202 2.321510 43 1 0 3.085090 -1.341538 3.196197 44 1 0 -2.716494 4.514509 -1.069124 45 1 0 5.073548 -0.764638 2.326793 46 1 0 3.139903 -0.270831 -1.478750 47 1 0 7.214240 -0.092784 1.338427 48 1 0 5.301330 0.407631 -2.486070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595135 4.267119 6.292462 0.000000 5 N 5.055924 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332807 8.712129 3.122982 4.815559 7 N 5.912213 4.734292 6.521272 2.772881 1.349577 8 N 7.136064 4.963737 6.344699 4.780257 2.187867 9 N 9.345860 12.855675 15.789333 9.556287 11.125782 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374929 2.818967 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302561 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254751 9.968648 4.388116 5.657654 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937873 3.808898 6.070228 4.200050 1.340778 22 C 1.710429 6.002455 10.143825 5.124289 5.859813 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128794 5.189849 6.622859 25 C 7.053736 5.364571 6.576725 4.013808 2.088021 26 C 4.698071 8.708941 12.423357 6.535645 7.699207 27 C 4.973002 8.083971 11.083465 4.944707 6.771779 28 C 6.072588 9.988690 13.530158 7.465367 8.733262 29 C 6.289889 9.446841 12.305426 6.114120 7.924276 30 C 6.761257 10.325253 13.481423 7.288093 8.838237 31 C 8.185532 11.716882 14.742036 8.515689 10.081099 32 H 2.767223 2.329098 6.072286 3.303053 4.099015 33 H 3.256720 3.891589 7.434560 2.591227 2.072404 34 H 3.393049 2.308001 6.344583 3.353684 2.058709 35 H 4.383495 4.939821 6.928049 2.532642 5.191265 36 H 4.786745 3.886284 5.438061 3.107203 5.164712 37 H 3.830531 4.584626 7.059774 3.847752 5.932864 38 H 5.192029 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933696 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754445 5.441590 42 H 5.843726 3.436313 6.098994 4.874896 2.130430 43 H 2.445228 6.812804 11.103297 6.168667 6.683612 44 H 7.988082 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666786 12.651798 7.013070 7.895199 46 H 4.905286 7.481549 10.171301 4.051927 6.173038 47 H 6.770905 10.836237 14.517117 8.492512 9.609356 48 H 7.114108 9.936739 12.434223 6.290338 8.272127 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966887 2.252643 0.000000 9 N 7.608832 10.738280 12.739395 0.000000 10 C 3.231792 2.969041 4.488289 10.393218 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589132 2.425797 3.605261 10.456580 1.545803 13 C 4.669996 3.409157 4.386779 11.831893 1.533403 14 C 3.018419 5.376601 7.010246 10.085087 2.550135 15 C 1.298477 4.884391 6.488904 8.867919 2.553644 16 C 5.520075 4.296378 4.661411 12.930996 2.574527 17 C 5.495850 3.687967 4.700328 12.223312 2.546930 18 C 1.376571 5.989042 7.757353 6.861708 4.436282 19 C 6.849442 5.215234 5.204196 14.225841 3.864169 20 C 6.830502 4.712962 5.236661 13.575002 3.842030 21 C 6.061150 2.196959 1.323656 12.320729 3.595121 22 C 2.314019 6.459338 7.932033 7.769449 4.804764 23 C 7.391511 5.363711 5.451027 14.495585 4.329254 24 C 2.453373 6.717367 8.618568 5.392281 5.550723 25 C 6.404663 1.322755 1.352588 11.785525 4.116895 26 C 3.743709 7.842115 9.627316 4.830638 6.819124 27 C 2.828654 6.601372 8.684946 4.831126 5.640385 28 C 4.877712 8.717935 10.571783 3.509255 7.924680 29 C 4.213764 7.615861 9.717648 3.509376 6.931851 30 C 5.070245 8.620689 10.617557 2.590961 7.978373 31 C 6.464513 9.759801 11.763992 1.162684 9.297841 32 H 3.327743 4.958997 6.082812 10.933894 2.142228 33 H 2.975673 2.731236 4.161859 9.485903 2.159913 34 H 4.070053 3.300896 3.916529 11.136638 2.193617 35 H 2.788834 5.287866 7.162272 9.302666 2.829140 36 H 4.056952 5.499278 6.959497 11.051024 2.764578 37 H 3.249721 6.381140 7.969548 10.118019 3.498893 38 H 3.790139 1.920709 4.050613 9.743682 1.932024 39 H 5.269196 3.536692 4.938846 11.522504 2.709380 40 H 7.581392 6.052060 5.759785 15.064880 4.726809 41 H 7.572042 5.288364 5.822237 13.983814 4.712078 42 H 6.412304 3.226026 2.152757 12.924655 4.004453 43 H 3.358086 7.318115 8.674038 7.740843 5.823875 44 H 7.107206 2.102387 2.149581 11.951653 4.950637 45 H 4.108536 8.202046 9.821765 5.631443 7.093181 46 H 2.446979 5.922939 8.084791 5.650216 4.884239 47 H 5.844445 9.635570 11.407880 3.492276 8.893198 48 H 4.842406 7.804108 9.969360 3.492706 7.274593 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486717 17 C 3.570815 3.635096 1.396263 3.629051 4.916080 18 C 3.672445 4.451314 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450323 4.831672 5.824792 20 C 4.744700 4.799856 2.441106 4.682157 6.169037 21 C 4.896381 2.530849 3.609934 6.111302 5.431819 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526271 24 C 4.938687 5.581592 7.045894 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679858 8.326090 6.620468 4.728341 27 C 5.219296 5.885466 7.081126 5.345127 4.121074 28 C 7.360711 7.820475 9.434405 7.690341 5.975667 29 C 6.581722 7.151259 8.351127 6.619105 5.506201 30 C 7.542749 8.031659 9.450549 7.694314 6.305569 31 C 8.916925 9.357396 10.751286 8.998544 7.715711 32 H 1.094319 2.812020 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579698 34 H 2.762936 1.089940 2.829856 4.230701 3.125483 35 H 2.165422 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629556 5.707342 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920046 6.387470 5.616458 43 H 4.944738 5.449304 7.188720 5.797326 3.496120 44 H 6.481061 4.458074 5.010678 7.275381 6.979194 45 H 6.356940 6.818372 8.580519 6.945469 4.859429 46 H 4.566113 5.328946 6.253273 4.559620 3.714014 47 H 8.300353 8.701528 10.409949 8.675435 6.872128 48 H 7.044677 7.611723 8.613056 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286142 6.827740 4.503044 4.967812 22 C 6.654629 7.289123 1.372965 8.007830 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797893 1.469647 9.267842 9.165725 25 C 4.878311 4.314085 7.253566 5.543563 5.039923 26 C 9.117093 9.143452 2.509658 10.483529 10.510188 27 C 8.136402 7.597784 2.481219 9.433185 8.964648 28 C 10.316840 10.141705 3.778426 11.674834 11.520457 29 C 9.457592 8.766783 3.760659 10.737422 10.123237 30 C 10.474938 9.978200 4.270776 11.795606 11.350210 31 C 11.821725 11.197363 5.699034 13.127678 12.559278 32 H 2.736694 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630447 5.466153 5.742718 34 H 2.891523 4.123423 4.789261 4.167404 5.117063 35 H 4.547011 3.839367 4.089928 5.565109 4.988117 36 H 3.345353 3.003215 5.342259 4.126978 3.842813 37 H 4.526218 4.631122 4.294152 5.487941 5.574457 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678401 4.781840 7.101108 4.363325 5.343295 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764071 4.861778 7.957787 6.324346 5.492403 45 H 9.227911 9.524067 2.744105 10.599310 10.867119 46 H 7.388444 6.654091 2.669063 8.637359 8.005650 47 H 11.240168 11.164335 4.653813 12.608153 12.542956 48 H 9.807944 8.861089 4.628225 11.031360 10.182052 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040143 8.845213 0.000000 24 C 7.831943 2.536957 9.801343 0.000000 25 C 2.089372 7.653759 5.590006 7.959514 0.000000 26 C 8.831348 3.022846 11.093193 1.402964 9.029163 27 C 8.055383 3.775693 9.774210 1.402382 7.837865 28 C 9.883801 4.406271 12.200367 2.424425 9.869610 29 C 9.194297 4.956927 11.009060 2.425332 8.787779 30 C 10.053202 5.215040 12.167418 2.801321 9.763626 31 C 11.285964 6.619655 13.438934 4.229598 10.848304 32 H 4.932055 4.210175 4.841776 5.685542 6.023790 33 H 3.200707 3.813816 6.125282 4.665751 3.870579 34 H 2.644134 4.597200 5.107105 6.059883 4.134403 35 H 6.395688 4.867234 5.722399 4.890388 6.516175 36 H 6.130335 5.780775 4.311373 6.390273 6.561046 37 H 6.992465 4.639004 5.928883 5.348571 7.579847 38 H 3.676107 5.656106 5.115234 5.628941 3.138568 39 H 4.673291 7.271878 3.372147 7.420733 4.257631 40 H 5.014882 8.509361 2.162193 9.983302 6.292919 41 H 5.752472 9.428399 2.144692 9.837587 5.504523 42 H 1.081204 6.933265 5.138548 8.219846 3.149161 43 H 7.602231 1.080621 9.816620 2.946992 8.460024 44 H 3.135160 8.472852 6.176517 8.523576 1.081474 45 H 8.938692 2.724625 11.328460 2.165072 9.361431 46 H 7.495504 4.041941 8.879647 2.146510 7.179510 47 H 10.709646 5.065160 13.184776 3.407462 10.753410 48 H 9.557906 5.899373 11.170674 3.408667 8.934280 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516193 8.389081 33 H 5.701863 5.033330 6.817892 6.267583 7.067043 34 H 7.053695 6.561755 8.284129 7.868312 8.649476 35 H 6.246469 4.652226 7.182048 5.841659 7.013057 36 H 7.700595 6.336366 8.755508 7.577682 8.706254 37 H 6.539030 5.498996 7.627083 6.752632 7.724404 38 H 6.922297 5.333521 7.787586 6.409672 7.568131 39 H 8.795608 7.042543 9.686067 8.119196 9.389371 40 H 11.140716 10.255908 12.380695 11.587583 12.590584 41 H 11.208399 9.504671 12.145446 10.585488 11.866438 42 H 9.152765 8.599546 10.284839 9.794137 10.582106 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590769 8.255363 10.319891 9.086104 10.091688 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387736 3.255226 0.000000 34 H 10.014019 2.600324 1.779291 0.000000 35 H 8.253204 3.058780 4.263547 4.742529 0.000000 36 H 9.983779 2.497023 4.715377 4.521864 1.776177 37 H 9.030437 2.473889 4.856453 4.871169 1.774211 38 H 8.739425 4.031682 2.596255 3.461022 3.486424 39 H 10.539915 4.317399 4.524858 4.582935 3.537713 40 H 13.949308 4.492492 6.144176 4.647853 6.435121 41 H 13.012469 5.803936 6.595762 6.117199 5.550286 42 H 11.860661 4.892955 3.583635 2.543196 6.828782 43 H 6.630068 5.142329 4.653328 5.377855 5.923688 44 H 11.080727 6.955249 4.765036 5.186625 7.111200 45 H 4.579365 6.841124 5.852228 7.031703 6.730760 46 H 4.595074 5.568999 4.604010 6.095419 3.760355 47 H 2.674790 8.952425 7.677629 9.100707 8.212689 48 H 2.674674 8.044444 6.794673 8.420450 6.039876 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164094 4.705040 2.406570 0.000000 40 H 4.929339 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394266 7.166112 4.506689 5.344261 4.655065 43 H 6.816022 5.599296 6.650644 8.332475 9.349276 44 H 7.244548 8.325996 3.662061 4.639134 7.108605 45 H 8.028971 6.785770 7.414449 9.288282 11.167945 46 H 5.482109 4.845300 4.479020 6.044121 9.511441 47 H 9.751576 8.559801 8.797365 10.735293 13.276244 48 H 7.808048 7.138967 6.533419 8.108699 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473610 7.597077 0.000000 44 H 5.766183 4.166474 9.281413 0.000000 45 H 11.638138 9.138441 2.245583 10.004319 0.000000 46 H 8.497681 8.098981 4.796306 7.573946 4.297090 47 H 13.190341 11.064129 4.696869 11.209056 2.451697 48 H 10.539263 10.243495 6.345036 9.119193 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638888342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000433 -0.000002899 -0.000001980 2 9 0.000000298 -0.000002227 -0.000000748 3 9 -0.000000140 0.000001183 -0.000000235 4 8 -0.000000157 0.000001371 0.000000582 5 7 -0.000000058 -0.000000965 0.000002684 6 7 -0.000000007 -0.000000203 -0.000001282 7 7 -0.000000211 0.000000279 0.000003463 8 7 -0.000000170 -0.000001140 0.000004857 9 7 -0.000000216 0.000002476 -0.000000020 10 6 -0.000000027 0.000000032 0.000000048 11 6 0.000000166 -0.000000363 -0.000001516 12 6 0.000000104 -0.000001335 0.000001201 13 6 -0.000000028 0.000000329 -0.000000009 14 6 0.000000036 0.000001023 -0.000002654 15 6 0.000000206 -0.000001002 -0.000001538 16 6 0.000000121 -0.000000807 -0.000000376 17 6 -0.000000224 0.000001789 0.000000297 18 6 0.000000212 -0.000001062 -0.000001359 19 6 0.000000071 -0.000000558 -0.000000490 20 6 -0.000000259 0.000002098 0.000000231 21 6 -0.000000014 -0.000001817 0.000003567 22 6 0.000000363 -0.000002577 -0.000001628 23 6 -0.000000077 0.000000914 -0.000000149 24 6 0.000000089 -0.000000313 -0.000001071 25 6 -0.000000241 0.000000126 0.000004769 26 6 0.000000332 -0.000001129 -0.000001101 27 6 -0.000000050 0.000001266 -0.000000776 28 6 0.000000123 -0.000000369 -0.000001082 29 6 0.000000005 0.000001959 -0.000000307 30 6 0.000000009 0.000001154 -0.000000570 31 6 -0.000000601 0.000001730 -0.000000035 32 1 0.000000265 -0.000001271 -0.000002008 33 1 0.000000085 -0.000001406 0.000001344 34 1 0.000000224 -0.000002382 0.000000808 35 1 -0.000000102 0.000001920 -0.000002261 36 1 -0.000000014 0.000001441 -0.000002711 37 1 0.000000132 0.000000687 -0.000003820 38 1 -0.000000257 0.000001409 0.000001683 39 1 -0.000000354 0.000002690 0.000000604 40 1 0.000000212 -0.000001471 -0.000000795 41 1 -0.000000396 0.000003228 0.000000486 42 1 0.000000159 -0.000002911 0.000003139 43 1 0.000000519 -0.000003476 -0.000001812 44 1 -0.000000433 0.000001035 0.000005637 45 1 0.000000328 -0.000002345 -0.000001415 46 1 -0.000000200 0.000001847 -0.000000629 47 1 0.000000128 -0.000001083 -0.000000931 48 1 -0.000000387 0.000003126 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000045 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 53 DE= -2.82D-11 DEPred=-1.37D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00168 0.00282 0.00310 0.00498 Eigenvalues --- 0.00538 0.01012 0.01231 0.01415 0.01505 Eigenvalues --- 0.01805 0.01865 0.01904 0.01998 0.02068 Eigenvalues --- 0.02095 0.02138 0.02161 0.02165 0.02181 Eigenvalues --- 0.02196 0.02205 0.02211 0.02219 0.02239 Eigenvalues --- 0.02259 0.02269 0.02277 0.02303 0.02474 Eigenvalues --- 0.02519 0.02902 0.03247 0.03904 0.04443 Eigenvalues --- 0.04861 0.04999 0.05341 0.05593 0.05672 Eigenvalues --- 0.05709 0.05787 0.05935 0.06496 0.07117 Eigenvalues --- 0.07387 0.08338 0.08855 0.09314 0.12329 Eigenvalues --- 0.13260 0.14372 0.15129 0.15232 0.15483 Eigenvalues --- 0.15957 0.15988 0.16005 0.16011 0.16018 Eigenvalues --- 0.16033 0.16092 0.16133 0.16365 0.16773 Eigenvalues --- 0.18380 0.18977 0.19778 0.21413 0.21934 Eigenvalues --- 0.22031 0.22464 0.22738 0.23422 0.23528 Eigenvalues --- 0.24017 0.24284 0.24630 0.24704 0.24979 Eigenvalues --- 0.25166 0.25432 0.25919 0.26759 0.26945 Eigenvalues --- 0.27766 0.28365 0.29629 0.30176 0.31222 Eigenvalues --- 0.32396 0.33015 0.33774 0.34430 0.34452 Eigenvalues --- 0.34506 0.34543 0.34770 0.35059 0.35268 Eigenvalues --- 0.35273 0.35403 0.35429 0.35482 0.35530 Eigenvalues --- 0.35619 0.35632 0.35854 0.36059 0.36268 Eigenvalues --- 0.37072 0.41049 0.41842 0.42588 0.42648 Eigenvalues --- 0.43302 0.43527 0.44213 0.45263 0.46041 Eigenvalues --- 0.46354 0.46557 0.47369 0.47660 0.47771 Eigenvalues --- 0.48224 0.48955 0.49281 0.51043 0.52312 Eigenvalues --- 0.53228 0.54521 0.55684 0.56945 0.61097 Eigenvalues --- 0.63612 0.64729 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.61047635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38993 0.61007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 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A36 1.98261 0.00000 0.00000 -0.00000 -0.00000 1.98261 A37 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 -0.00000 0.00000 -0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 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A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 -0.00000 0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99116 -0.00000 0.00000 -0.00001 -0.00001 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22151 D36 1.17174 -0.00000 -0.00000 -0.00001 -0.00001 1.17174 D37 -2.94271 0.00000 -0.00000 -0.00001 -0.00001 -2.94272 D38 -0.89454 -0.00000 -0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 -0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 -0.00000 0.00000 0.00000 -0.91810 D41 -3.01914 0.00000 -0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 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0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 -0.00000 0.00000 -0.00000 3.13796 D87 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 -0.00000 -0.00000 0.00000 0.00000 -0.00207 D89 -3.12423 -0.00000 -0.00002 0.00001 -0.00002 -3.12425 D90 0.01754 -0.00000 -0.00002 0.00001 -0.00002 0.01753 D91 0.01575 -0.00000 -0.00003 0.00001 -0.00002 0.01573 D92 -3.12567 -0.00000 -0.00003 0.00001 -0.00002 -3.12569 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D96 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-0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.786982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699182 2.560510 2 9 0 -3.564200 -1.141148 1.726112 3 9 0 -6.997824 -1.095859 -1.446833 4 8 0 -0.865136 0.299114 -1.248616 5 7 0 -2.138691 2.031011 0.744912 6 7 0 1.551833 -1.018683 0.226073 7 7 0 -1.836913 2.740400 -0.362813 8 7 0 -3.519368 3.728113 0.763317 9 7 0 8.662043 0.908755 -1.677667 10 6 0 -1.555352 -0.206451 -0.134778 11 6 0 -0.883253 -1.559370 0.254225 12 6 0 -1.436227 0.798077 1.034085 13 6 0 -3.029948 -0.451153 -0.476844 14 6 0 -0.800257 -2.502900 -0.946779 15 6 0 0.480490 -1.380392 0.864377 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507677 -0.230936 -1.770223 18 6 0 2.651608 -0.963620 1.052154 19 6 0 -5.296486 -1.126422 0.164176 20 6 0 -4.838470 -0.441983 -2.116407 21 6 0 -3.143257 2.630357 1.400135 22 6 0 2.402605 -1.301803 2.359313 23 6 0 -5.711750 -0.886719 -1.136794 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694772 3.745801 -0.308701 26 6 0 5.110000 -0.509783 1.272892 27 6 0 4.036733 -0.229576 -0.871139 28 6 0 6.322518 -0.131770 0.722084 29 6 0 5.244378 0.149924 -1.433832 30 6 0 6.396702 0.200965 -0.638271 31 6 0 7.645474 0.591165 -1.211236 32 1 0 -1.524010 -2.012517 1.016867 33 1 0 -0.379412 1.029944 1.189501 34 1 0 -1.852709 0.390273 1.955068 35 1 0 -0.145843 -2.084444 -1.712898 36 1 0 -1.791225 -2.664020 -1.378809 37 1 0 -0.399239 -3.470717 -0.635001 38 1 0 -1.068412 1.252714 -1.303728 39 1 0 -2.801787 0.108835 -2.519676 40 1 0 -5.983361 -1.475483 0.925890 41 1 0 -5.196847 -0.267887 -3.124664 42 1 0 -3.555735 2.243178 2.321524 43 1 0 3.085089 -1.341494 3.196202 44 1 0 -2.716522 4.514518 -1.069087 45 1 0 5.073541 -0.764571 2.326804 46 1 0 3.139924 -0.270894 -1.478770 47 1 0 7.214239 -0.092746 1.338432 48 1 0 5.301356 0.407539 -2.486097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595120 4.267119 6.292464 0.000000 5 N 5.055901 3.613506 6.179986 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122986 4.815579 7 N 5.912188 4.734294 6.521271 2.772882 1.349577 8 N 7.136041 4.963738 6.344693 4.780257 2.187867 9 N 9.345860 12.855693 15.789338 9.556301 11.125835 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653910 2.961041 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374924 2.818971 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657666 19 C 6.530301 2.332525 2.343253 4.864668 4.503144 20 C 7.395835 4.108229 2.353443 4.133965 4.646682 21 C 5.937852 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124277 5.859805 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636041 11.128796 5.189852 6.622884 25 C 7.053712 5.364573 6.576722 4.013808 2.088021 26 C 4.698071 8.708948 12.423357 6.535639 7.699216 27 C 4.973003 8.083988 11.083470 4.944727 6.771834 28 C 6.072587 9.988700 13.530158 7.465367 8.733282 29 C 6.289889 9.446859 12.305431 6.114141 7.924337 30 C 6.761257 10.325268 13.481426 7.288104 8.838281 31 C 8.185532 11.716899 14.742040 8.515702 10.081149 32 H 2.767225 2.329096 6.072291 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393032 2.308002 6.344582 3.353684 2.058709 35 H 4.383504 4.939814 6.928040 2.532645 5.191267 36 H 4.786753 3.886272 5.438053 3.107210 5.164711 37 H 3.830549 4.584619 7.059770 3.847754 5.932864 38 H 5.192009 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837285 5.206701 41 H 8.351582 5.192123 2.596954 4.754447 5.441587 42 H 5.843707 3.436313 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168653 6.683599 44 H 7.988057 6.365395 7.067430 4.607548 3.129263 45 H 4.428414 8.666788 12.651796 7.013055 7.895186 46 H 4.905288 7.481570 10.171309 4.051961 6.173112 47 H 6.770904 10.836244 14.517116 8.492507 9.609366 48 H 7.114109 9.936761 12.434231 6.290369 8.272206 6 7 8 9 10 6 N 0.000000 7 N 5.095203 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608832 10.738335 12.739464 0.000000 10 C 3.231800 2.969042 4.488288 10.393236 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589151 2.425797 3.605261 10.456620 1.545803 13 C 4.670001 3.409156 4.386776 11.831905 1.533403 14 C 3.018411 5.376603 7.010244 10.085073 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296379 4.661409 12.931010 2.574526 17 C 5.495852 3.687965 4.700323 12.223320 2.546930 18 C 1.376571 5.989050 7.757366 6.861708 4.436285 19 C 6.849446 5.215234 5.204194 14.225852 3.864169 20 C 6.830503 4.712960 5.236655 13.575007 3.842030 21 C 6.061171 2.196960 1.323656 12.320791 3.595120 22 C 2.314019 6.459326 7.932025 7.769449 4.804759 23 C 7.391512 5.363711 5.451022 14.495592 4.329254 24 C 2.453373 6.717389 8.618597 5.392281 5.550731 25 C 6.404682 1.322755 1.352588 11.785590 4.116895 26 C 3.743710 7.842119 9.627327 4.830638 6.819125 27 C 2.828655 6.601429 8.685011 4.831126 5.640405 28 C 4.877713 8.717952 10.571808 3.509255 7.924685 29 C 4.213765 7.615926 9.717723 3.509375 6.931873 30 C 5.070246 8.620733 10.617611 2.590961 7.978387 31 C 6.464513 9.759852 11.764055 1.162684 9.297857 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731236 4.161859 9.485950 2.159913 34 H 4.070072 3.300896 3.916529 11.136678 2.193617 35 H 2.788828 5.287870 7.162272 9.302652 2.829141 36 H 4.056946 5.499280 6.959493 11.051011 2.764578 37 H 3.249708 6.381142 7.969546 10.117992 3.498893 38 H 3.790148 1.920709 4.050613 9.743710 1.932024 39 H 5.269197 3.536689 4.938840 11.522510 2.709381 40 H 7.581396 6.052062 5.759784 15.064892 4.726809 41 H 7.572042 5.288361 5.822229 13.983816 4.712078 42 H 6.412325 3.226026 2.152757 12.924717 4.004452 43 H 3.358086 7.318097 8.674024 7.740842 5.823868 44 H 7.107223 2.102387 2.149581 11.951722 4.950637 45 H 4.108536 8.202027 9.821751 5.631443 7.093173 46 H 2.446980 5.923019 8.084874 5.650215 4.884269 47 H 5.844445 9.635575 11.407893 3.492276 8.893199 48 H 4.842406 7.804195 9.969457 3.492705 7.274622 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400231 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581613 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679867 8.326090 6.620467 4.728341 27 C 5.219296 5.885511 7.081140 5.345109 4.121075 28 C 7.360711 7.820492 9.434409 7.690337 5.975668 29 C 6.581723 7.151307 8.351143 6.619086 5.506202 30 C 7.542750 8.031694 9.450559 7.694302 6.305570 31 C 8.916926 9.357434 10.751298 8.998530 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782057 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084998 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870214 3.920043 6.387466 5.616462 43 H 4.944737 5.449294 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356940 6.818363 8.580514 6.945476 4.859429 46 H 4.566114 5.329005 6.253293 4.559593 3.714016 47 H 8.300353 8.701537 10.409950 8.675435 6.872127 48 H 7.044678 7.611782 8.613076 6.933241 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286137 6.827754 4.503041 4.967806 22 C 6.654630 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797895 1.469648 9.267847 9.165726 25 C 4.878311 4.314081 7.253575 5.543562 5.039919 26 C 9.117097 9.143449 2.509658 10.483532 10.510185 27 C 8.136416 7.597794 2.481219 9.433196 8.964654 28 C 10.316846 10.141704 3.778426 11.674838 11.520456 29 C 9.457608 8.766794 3.760660 10.737434 10.123244 30 C 10.474949 9.978205 4.270776 11.795615 11.350214 31 C 11.821737 11.197370 5.699034 13.127688 12.559283 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630461 5.466153 5.742717 34 H 2.891523 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345343 3.003216 5.342257 4.126967 3.842811 37 H 4.526213 4.631123 4.294146 5.487935 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781834 7.101124 4.363320 5.343288 43 H 7.573202 8.328462 2.219827 8.915729 9.582051 44 H 5.764071 4.861775 7.957794 6.324346 5.492399 45 H 9.227910 9.524059 2.744105 10.599309 10.867113 46 H 7.388462 6.654107 2.669064 8.637373 8.005662 47 H 11.240171 11.164332 4.653813 12.608156 12.542953 48 H 9.807963 8.861106 4.628225 11.031375 10.182064 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831972 2.536957 9.801346 0.000000 25 C 2.089372 7.653747 5.590003 7.959539 0.000000 26 C 8.831361 3.022845 11.093193 1.402964 9.029169 27 C 8.055443 3.775694 9.774217 1.402382 7.837928 28 C 9.883826 4.406270 12.200368 2.424425 9.869630 29 C 9.194365 4.956927 11.009068 2.425332 8.787852 30 C 10.053252 5.215039 12.167423 2.801321 9.763677 31 C 11.286022 6.619654 13.438940 4.229598 10.848363 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665778 3.870579 34 H 2.644133 4.597199 5.107104 6.059907 4.134402 35 H 6.395688 4.867239 5.722391 4.890382 6.516177 36 H 6.130330 5.780778 4.311366 6.390267 6.561046 37 H 6.992463 4.639012 5.928880 5.348558 7.579847 38 H 3.676107 5.656092 5.115235 5.628950 3.138568 39 H 4.673286 7.271872 3.372147 7.420732 4.257626 40 H 5.014880 8.509365 2.162193 9.983309 6.292920 41 H 5.752466 9.428396 2.144692 9.837586 5.504518 42 H 1.081204 6.933263 5.138542 8.219877 3.149161 43 H 7.602220 1.080621 9.816620 2.946992 8.460006 44 H 3.135160 8.472838 6.176515 8.523600 1.081474 45 H 8.938682 2.724624 11.328456 2.165072 9.361412 46 H 7.495580 4.041942 8.879657 2.146511 7.179594 47 H 10.709660 5.065159 13.184776 3.407462 10.753417 48 H 9.557992 5.899373 11.170686 3.408667 8.934378 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701873 5.033385 6.817912 6.267641 7.067085 34 H 7.053707 6.561797 8.284149 7.868357 8.649511 35 H 6.246470 4.652208 7.182045 5.841640 7.013046 36 H 7.700595 6.336351 8.755505 7.577665 8.706244 37 H 6.539029 5.498964 7.627075 6.752598 7.724382 38 H 6.922293 5.333556 7.787590 6.409710 7.568153 39 H 8.795603 7.042553 9.686064 8.119206 9.389375 40 H 11.140720 10.255919 12.380702 11.587595 12.590594 41 H 11.208395 9.504675 12.145443 10.585493 11.866438 42 H 9.152781 8.599604 10.284867 9.794202 10.582157 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590773 8.255427 10.319910 9.086179 10.091740 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387781 3.255223 0.000000 34 H 10.014056 2.600320 1.779291 0.000000 35 H 8.253192 3.058780 4.263554 4.742530 0.000000 36 H 9.983767 2.497023 4.715380 4.521860 1.776177 37 H 9.030412 2.473889 4.856455 4.871168 1.774211 38 H 8.739451 4.031682 2.596255 3.461022 3.486427 39 H 10.539920 4.317404 4.524858 4.582934 3.537711 40 H 13.949319 4.492493 6.144176 4.647853 6.435111 41 H 13.012471 5.803942 6.595761 6.117197 5.550280 42 H 11.860718 4.892951 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653314 5.377851 5.923694 44 H 11.080789 6.955248 4.765035 5.186625 7.111202 45 H 4.579365 6.841124 5.852217 7.031699 6.730767 46 H 4.595074 5.568998 4.604083 6.095471 3.760325 47 H 2.674790 8.952425 7.677639 9.100719 8.212690 48 H 2.674674 8.044442 6.794743 8.420504 6.039851 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817239 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929327 6.131865 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506689 5.344256 4.655062 43 H 6.816027 5.599307 6.650627 8.332467 9.349281 44 H 7.244550 8.325997 3.662062 4.639130 7.108606 45 H 8.028978 6.785782 7.414431 9.288272 11.167947 46 H 5.482087 4.845254 4.479075 6.044138 9.511454 47 H 9.751575 8.559799 8.797362 10.735288 13.276249 48 H 7.808026 7.138922 6.533472 8.108716 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766178 4.166474 9.281393 0.000000 45 H 11.638130 9.138435 2.245581 10.004297 0.000000 46 H 8.497690 8.099052 4.796306 7.574033 4.297090 47 H 13.190335 11.064147 4.696867 11.209061 2.451696 48 H 10.539271 10.243576 6.345035 9.119296 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633820865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3434 3160. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000440 -0.000002890 -0.000001877 2 9 0.000000291 -0.000002236 -0.000000693 3 9 -0.000000088 0.000001191 -0.000000221 4 8 -0.000000256 0.000001311 0.000000585 5 7 0.000000056 -0.000001153 0.000002760 6 7 0.000000185 -0.000000099 -0.000001227 7 7 -0.000000269 0.000000294 0.000003564 8 7 -0.000000088 -0.000001089 0.000004807 9 7 -0.000000268 0.000002471 0.000000009 10 6 0.000000045 0.000000061 0.000000033 11 6 0.000000082 -0.000000390 -0.000001619 12 6 0.000000044 -0.000001245 0.000001226 13 6 -0.000000035 0.000000316 0.000000026 14 6 0.000000025 0.000000984 -0.000002648 15 6 0.000000227 -0.000000996 -0.000001575 16 6 0.000000104 -0.000000793 -0.000000453 17 6 -0.000000243 0.000001774 0.000000284 18 6 0.000000156 -0.000001078 -0.000001339 19 6 0.000000116 -0.000000542 -0.000000484 20 6 -0.000000242 0.000002088 0.000000249 21 6 0.000000026 -0.000001793 0.000003464 22 6 0.000000407 -0.000002590 -0.000001745 23 6 -0.000000131 0.000000917 -0.000000183 24 6 0.000000100 -0.000000339 -0.000001055 25 6 -0.000000371 0.000000232 0.000004712 26 6 0.000000141 -0.000001160 -0.000001167 27 6 -0.000000145 0.000001209 -0.000000633 28 6 0.000000087 -0.000000470 -0.000000821 29 6 -0.000000246 0.000001956 -0.000000418 30 6 -0.000000075 0.000001135 -0.000000514 31 6 -0.000000159 0.000001862 -0.000000237 32 1 0.000000237 -0.000001289 -0.000001979 33 1 0.000000094 -0.000001408 0.000001325 34 1 0.000000224 -0.000002395 0.000000821 35 1 -0.000000080 0.000001955 -0.000002267 36 1 -0.000000011 0.000001447 -0.000002704 37 1 0.000000143 0.000000681 -0.000003815 38 1 -0.000000255 0.000001383 0.000001690 39 1 -0.000000320 0.000002689 0.000000601 40 1 0.000000218 -0.000001463 -0.000000792 41 1 -0.000000395 0.000003224 0.000000489 42 1 0.000000152 -0.000002921 0.000003165 43 1 0.000000496 -0.000003486 -0.000001863 44 1 -0.000000439 0.000001021 0.000005650 45 1 0.000000349 -0.000002365 -0.000001448 46 1 -0.000000176 0.000001894 -0.000000605 47 1 0.000000195 -0.000001092 -0.000000953 48 1 -0.000000350 0.000003186 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001528 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 0.000000026 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 54 DE= -5.46D-12 DEPred=-1.79D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00176 0.00280 0.00310 0.00501 Eigenvalues --- 0.00538 0.01013 0.01230 0.01405 0.01501 Eigenvalues --- 0.01804 0.01861 0.01901 0.01988 0.02068 Eigenvalues --- 0.02098 0.02138 0.02160 0.02164 0.02180 Eigenvalues --- 0.02195 0.02204 0.02210 0.02217 0.02239 Eigenvalues --- 0.02258 0.02269 0.02277 0.02303 0.02473 Eigenvalues --- 0.02518 0.02908 0.03252 0.03903 0.04557 Eigenvalues --- 0.04864 0.05001 0.05323 0.05593 0.05672 Eigenvalues --- 0.05702 0.05797 0.05951 0.06487 0.07117 Eigenvalues --- 0.07331 0.08343 0.08859 0.09309 0.12319 Eigenvalues --- 0.13296 0.14397 0.15037 0.15169 0.15494 Eigenvalues --- 0.15957 0.15990 0.16005 0.16011 0.16018 Eigenvalues --- 0.16033 0.16082 0.16137 0.16376 0.16749 Eigenvalues --- 0.18393 0.18853 0.19747 0.21389 0.21899 Eigenvalues --- 0.22028 0.22461 0.22727 0.23422 0.23533 Eigenvalues --- 0.24013 0.24297 0.24628 0.24707 0.24978 Eigenvalues --- 0.25159 0.25447 0.25916 0.26716 0.26973 Eigenvalues --- 0.27803 0.28362 0.29642 0.30173 0.31201 Eigenvalues --- 0.32406 0.33030 0.33773 0.34426 0.34452 Eigenvalues --- 0.34507 0.34543 0.34774 0.35054 0.35243 Eigenvalues --- 0.35275 0.35404 0.35433 0.35483 0.35527 Eigenvalues --- 0.35611 0.35634 0.35854 0.36057 0.36273 Eigenvalues --- 0.37085 0.41015 0.41847 0.42586 0.42645 Eigenvalues --- 0.43320 0.43551 0.44158 0.45280 0.46094 Eigenvalues --- 0.46334 0.46559 0.47368 0.47658 0.47771 Eigenvalues --- 0.48210 0.48920 0.49330 0.51021 0.52297 Eigenvalues --- 0.53229 0.54512 0.55704 0.56951 0.61076 Eigenvalues --- 0.63583 0.64739 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.22965149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67943 0.32057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.129062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699204 2.560506 2 9 0 -3.564198 -1.141139 1.726118 3 9 0 -6.997829 -1.095852 -1.446819 4 8 0 -0.865138 0.299103 -1.248624 5 7 0 -2.138680 2.031011 0.744902 6 7 0 1.551830 -1.018685 0.226074 7 7 0 -1.836903 2.740395 -0.362827 8 7 0 -3.519349 3.728120 0.763306 9 7 0 8.662033 0.908786 -1.677656 10 6 0 -1.555351 -0.206456 -0.134782 11 6 0 -0.883255 -1.559376 0.254224 12 6 0 -1.436219 0.798075 1.034077 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800261 -2.502908 -0.946778 15 6 0 0.480488 -1.380400 0.864376 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507680 -0.230942 -1.770221 18 6 0 2.651606 -0.963628 1.052155 19 6 0 -5.296487 -1.126413 0.164185 20 6 0 -4.838474 -0.441986 -2.116402 21 6 0 -3.143241 2.630364 1.400127 22 6 0 2.402604 -1.301822 2.359311 23 6 0 -5.711753 -0.886715 -1.136785 24 6 0 3.948691 -0.565169 0.487650 25 6 0 -2.694757 3.745800 -0.308715 26 6 0 5.109998 -0.509793 1.272893 27 6 0 4.036726 -0.229561 -0.871133 28 6 0 6.322515 -0.131771 0.722086 29 6 0 5.244369 0.149947 -1.433823 30 6 0 6.396696 0.200980 -0.638265 31 6 0 7.645466 0.591189 -1.211227 32 1 0 -1.524014 -2.012520 1.016867 33 1 0 -0.379403 1.029939 1.189490 34 1 0 -1.852700 0.390277 1.955063 35 1 0 -0.145846 -2.084455 -1.712898 36 1 0 -1.791229 -2.664026 -1.378808 37 1 0 -0.399245 -3.470726 -0.634998 38 1 0 -1.068410 1.252703 -1.303738 39 1 0 -2.801790 0.108824 -2.519677 40 1 0 -5.983362 -1.475468 0.925902 41 1 0 -5.196854 -0.267893 -3.124658 42 1 0 -3.555718 2.243190 2.321518 43 1 0 3.085089 -1.341520 3.196198 44 1 0 -2.716507 4.514514 -1.069104 45 1 0 5.073541 -0.764594 2.326801 46 1 0 3.139916 -0.270872 -1.478763 47 1 0 7.214237 -0.092754 1.338433 48 1 0 5.301345 0.407576 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055913 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712129 3.122984 4.815568 7 N 5.912201 4.734294 6.521272 2.772881 1.349577 8 N 7.136053 4.963738 6.344697 4.780257 2.187867 9 N 9.345860 12.855683 15.789337 9.556295 11.125807 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363680 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906574 14 C 3.918415 4.078987 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015992 4.302562 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254754 9.968648 4.388115 5.657659 19 C 6.530300 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646684 21 C 5.937863 3.808899 6.070226 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124284 5.859808 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636035 11.128796 5.189851 6.622870 25 C 7.053725 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708943 12.423356 6.535641 7.699207 27 C 4.973003 8.083980 11.083469 4.944720 6.771809 28 C 6.072587 9.988693 13.530158 7.465367 8.733268 29 C 6.289889 9.446851 12.305430 6.114133 7.924308 30 C 6.761257 10.325260 13.481425 7.288099 8.838258 31 C 8.185532 11.716890 14.742039 8.515696 10.081123 32 H 2.767224 2.329097 6.072288 3.303053 4.099015 33 H 3.256708 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939818 6.928045 2.532643 5.191265 36 H 4.786749 3.886280 5.438058 3.107205 5.164712 37 H 3.830540 4.584623 7.059773 3.847753 5.932864 38 H 5.192020 4.597767 6.379200 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843716 3.436314 6.098992 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168661 6.683605 44 H 7.988071 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666784 12.651796 7.013061 7.895185 46 H 4.905287 7.481562 10.171307 4.051949 6.173081 47 H 6.770904 10.836238 14.517116 8.492508 9.609355 48 H 7.114108 9.936752 12.434230 6.290357 8.272170 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966895 2.252643 0.000000 9 N 7.608832 10.738306 12.739427 0.000000 10 C 3.231796 2.969042 4.488289 10.393227 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589140 2.425797 3.605261 10.456599 1.545803 13 C 4.669998 3.409157 4.386778 11.831900 1.533403 14 C 3.018415 5.376602 7.010245 10.085080 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661411 12.931003 2.574527 17 C 5.495851 3.687967 4.700326 12.223317 2.546930 18 C 1.376571 5.989046 7.757359 6.861708 4.436284 19 C 6.849444 5.215235 5.204196 14.225847 3.864169 20 C 6.830502 4.712961 5.236658 13.575006 3.842030 21 C 6.061160 2.196960 1.323656 12.320758 3.595120 22 C 2.314019 6.459332 7.932029 7.769449 4.804761 23 C 7.391512 5.363712 5.451025 14.495589 4.329254 24 C 2.453373 6.717377 8.618581 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785556 4.116895 26 C 3.743709 7.842113 9.627316 4.830638 6.819123 27 C 2.828655 6.601403 8.684981 4.831126 5.640396 28 C 4.877712 8.717940 10.571790 3.509255 7.924681 29 C 4.213764 7.615896 9.717688 3.509375 6.931863 30 C 5.070245 8.620710 10.617583 2.590961 7.978380 31 C 6.464513 9.759825 11.764022 1.162684 9.297849 32 H 3.327743 4.958997 6.082811 10.933894 2.142228 33 H 2.975684 2.731236 4.161859 9.485925 2.159913 34 H 4.070062 3.300896 3.916529 11.136656 2.193617 35 H 2.788831 5.287868 7.162272 9.302659 2.829140 36 H 4.056950 5.499279 6.959496 11.051018 2.764578 37 H 3.249715 6.381141 7.969547 10.118005 3.498893 38 H 3.790143 1.920709 4.050613 9.743696 1.932024 39 H 5.269197 3.536691 4.938843 11.522508 2.709380 40 H 7.581394 6.052062 5.759785 15.064886 4.726809 41 H 7.572042 5.288363 5.822234 13.983817 4.712078 42 H 6.412313 3.226026 2.152757 12.924684 4.004453 43 H 3.358086 7.318107 8.674031 7.740842 5.823872 44 H 7.107214 2.102387 2.149581 11.951686 4.950637 45 H 4.108536 8.202029 9.821749 5.631443 7.093174 46 H 2.446980 5.922986 8.084838 5.650215 4.884257 47 H 5.844445 9.635566 11.407879 3.492276 8.893197 48 H 4.842406 7.804156 9.969413 3.492706 7.274610 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450323 4.831670 5.824793 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609932 6.111302 5.431820 22 C 3.910831 4.571912 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174064 6.526272 24 C 4.938688 5.581601 7.045897 5.325876 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679859 8.326089 6.620469 4.728341 27 C 5.219296 5.885490 7.081135 5.345117 4.121074 28 C 7.360711 7.820480 9.434406 7.690340 5.975667 29 C 6.581723 7.151284 8.351137 6.619094 5.506201 30 C 7.542750 8.031675 9.450554 7.694308 6.305570 31 C 8.916925 9.357414 10.751292 8.998537 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762937 1.089940 2.829856 4.230701 3.125486 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144831 5.084999 3.426304 5.605988 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616460 43 H 4.944737 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818362 8.580514 6.945474 4.859429 46 H 4.566113 5.328980 6.253286 4.559604 3.714015 47 H 8.300353 8.701528 10.409948 8.675437 6.872127 48 H 7.044678 7.611755 8.613068 6.933252 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286140 6.827746 4.503043 4.967809 22 C 6.654629 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797894 1.469647 9.267844 9.165726 25 C 4.878312 4.314084 7.253570 5.543563 5.039921 26 C 9.117094 9.143450 2.509658 10.483529 10.510186 27 C 8.136410 7.597791 2.481219 9.433191 8.964653 28 C 10.316842 10.141704 3.778426 11.674835 11.520457 29 C 9.457601 8.766790 3.760660 10.737429 10.123242 30 C 10.474943 9.978203 4.270776 11.795610 11.350213 31 C 11.821731 11.197368 5.699034 13.127683 12.559282 32 H 2.736694 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630453 5.466153 5.742717 34 H 2.891523 4.123422 4.789267 4.167404 5.117063 35 H 4.547008 3.839366 4.089927 5.565105 4.988114 36 H 3.345349 3.003216 5.342258 4.126974 3.842812 37 H 4.526216 4.631123 4.294149 5.487939 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781837 7.101115 4.363323 5.343292 43 H 7.573201 8.328464 2.219827 8.915728 9.582053 44 H 5.764072 4.861777 7.957790 6.324347 5.492402 45 H 9.227908 9.524061 2.744105 10.599307 10.867115 46 H 7.388455 6.654102 2.669064 8.637368 8.005659 47 H 11.240168 11.164333 4.653813 12.608153 12.542954 48 H 9.807955 8.861100 4.628225 11.031370 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040141 8.845213 0.000000 24 C 7.831956 2.536957 9.801345 0.000000 25 C 2.089372 7.653753 5.590005 7.959526 0.000000 26 C 8.831349 3.022845 11.093192 1.402964 9.029161 27 C 8.055415 3.775694 9.774215 1.402382 7.837899 28 C 9.883808 4.406270 12.200367 2.424425 9.869615 29 C 9.194332 4.956927 11.009066 2.425332 8.787818 30 C 10.053225 5.215039 12.167421 2.801321 9.763650 31 C 11.285991 6.619654 13.438938 4.229597 10.848332 32 H 4.932054 4.210175 4.841778 5.685542 6.023790 33 H 3.200708 3.813811 6.125282 4.665763 3.870579 34 H 2.644134 4.597198 5.107105 6.059894 4.134403 35 H 6.395688 4.867237 5.722396 4.890385 6.516176 36 H 6.130333 5.780776 4.311371 6.390270 6.561046 37 H 6.992464 4.639008 5.928882 5.348565 7.579847 38 H 3.676107 5.656100 5.115234 5.628946 3.138568 39 H 4.673288 7.271875 3.372147 7.420733 4.257629 40 H 5.014882 8.509362 2.162193 9.983305 6.292920 41 H 5.752469 9.428398 2.144692 9.837587 5.504521 42 H 1.081204 6.933263 5.138546 8.219860 3.149161 43 H 7.602226 1.080621 9.816620 2.946991 8.460015 44 H 3.135160 8.472845 6.176517 8.523587 1.081474 45 H 8.938679 2.724624 11.328456 2.165072 9.361413 46 H 7.495548 4.041942 8.879654 2.146511 7.179559 47 H 10.709646 5.065159 13.184775 3.407462 10.753406 48 H 9.557953 5.899373 11.170682 3.408667 8.934334 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701864 5.033359 6.817898 6.267613 7.067063 34 H 7.053697 6.561777 8.284136 7.868335 8.649492 35 H 6.246471 4.652216 7.182048 5.841648 7.013052 36 H 7.700596 6.336357 8.755508 7.577673 8.706250 37 H 6.539032 5.498978 7.627081 6.752613 7.724393 38 H 6.922293 5.333542 7.787586 6.409694 7.568142 39 H 8.795605 7.042550 9.686065 8.119203 9.389374 40 H 11.140717 10.255915 12.380697 11.587590 12.590589 41 H 11.208397 9.504675 12.145444 10.585492 11.866439 42 H 9.152768 8.599576 10.284848 9.794171 10.582130 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590766 8.255398 10.319896 9.086144 10.091713 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387757 3.255225 0.000000 34 H 10.014036 2.600322 1.779291 0.000000 35 H 8.253198 3.058780 4.263550 4.742529 0.000000 36 H 9.983773 2.497023 4.715378 4.521862 1.776177 37 H 9.030425 2.473889 4.856454 4.871169 1.774211 38 H 8.739439 4.031682 2.596255 3.461022 3.486425 39 H 10.539919 4.317401 4.524858 4.582934 3.537712 40 H 13.949313 4.492492 6.144177 4.647854 6.435117 41 H 13.012471 5.803938 6.595762 6.117198 5.550283 42 H 11.860687 4.892954 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653322 5.377853 5.923691 44 H 11.080756 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852216 7.031695 6.730765 46 H 4.595074 5.568998 4.604051 6.095448 3.760337 47 H 2.674790 8.952425 7.677629 9.100708 8.212692 48 H 2.674674 8.044443 6.794711 8.420479 6.039862 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705041 2.406569 0.000000 40 H 4.929334 6.131870 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394263 7.166111 4.506689 5.344258 4.655064 43 H 6.816025 5.599301 6.650637 8.332471 9.349278 44 H 7.244550 8.325996 3.662061 4.639132 7.108607 45 H 8.028977 6.785780 7.414436 9.288276 11.167944 46 H 5.482096 4.845273 4.479053 6.044133 9.511449 47 H 9.751577 8.559803 8.797361 10.735290 13.276245 48 H 7.808036 7.138941 6.533450 8.108711 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766181 4.166474 9.281404 0.000000 45 H 11.638133 9.138430 2.245582 10.004300 0.000000 46 H 8.497688 8.099021 4.796306 7.573997 4.297090 47 H 13.190338 11.064131 4.696868 11.209051 2.451696 48 H 10.539270 10.243539 6.345035 9.119251 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636178684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2709 1523. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000433 -0.000002884 -0.000002003 2 9 0.000000301 -0.000002227 -0.000000744 3 9 -0.000000146 0.000001180 -0.000000236 4 8 -0.000000172 0.000001369 0.000000581 5 7 -0.000000088 -0.000000951 0.000002708 6 7 -0.000000021 -0.000000248 -0.000001267 7 7 -0.000000186 0.000000276 0.000003458 8 7 -0.000000177 -0.000001149 0.000004867 9 7 -0.000000334 0.000002432 0.000000033 10 6 -0.000000018 0.000000011 0.000000070 11 6 0.000000171 -0.000000361 -0.000001504 12 6 0.000000111 -0.000001327 0.000001207 13 6 -0.000000050 0.000000332 -0.000000010 14 6 0.000000034 0.000001025 -0.000002648 15 6 0.000000184 -0.000000975 -0.000001543 16 6 0.000000134 -0.000000792 -0.000000417 17 6 -0.000000204 0.000001786 0.000000327 18 6 0.000000239 -0.000001025 -0.000001355 19 6 0.000000081 -0.000000559 -0.000000485 20 6 -0.000000254 0.000002098 0.000000226 21 6 0.000000003 -0.000001829 0.000003555 22 6 0.000000369 -0.000002587 -0.000001634 23 6 -0.000000083 0.000000910 -0.000000142 24 6 0.000000103 -0.000000312 -0.000001075 25 6 -0.000000247 0.000000122 0.000004767 26 6 0.000000239 -0.000001144 -0.000001124 27 6 -0.000000108 0.000001236 -0.000000701 28 6 0.000000087 -0.000000453 -0.000000817 29 6 -0.000000244 0.000001952 -0.000000441 30 6 -0.000000169 0.000001096 -0.000000473 31 6 -0.000000034 0.000001915 -0.000000292 32 1 0.000000272 -0.000001276 -0.000002014 33 1 0.000000071 -0.000001404 0.000001343 34 1 0.000000228 -0.000002370 0.000000788 35 1 -0.000000103 0.000001920 -0.000002261 36 1 -0.000000012 0.000001439 -0.000002714 37 1 0.000000134 0.000000683 -0.000003822 38 1 -0.000000251 0.000001418 0.000001672 39 1 -0.000000355 0.000002687 0.000000603 40 1 0.000000213 -0.000001472 -0.000000797 41 1 -0.000000399 0.000003228 0.000000481 42 1 0.000000156 -0.000002910 0.000003136 43 1 0.000000523 -0.000003478 -0.000001815 44 1 -0.000000431 0.000001033 0.000005634 45 1 0.000000347 -0.000002360 -0.000001432 46 1 -0.000000181 0.000001873 -0.000000619 47 1 0.000000185 -0.000001091 -0.000000944 48 1 -0.000000351 0.000003164 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001527 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 0.000000021 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 55 DE= 1.00D-11 DEPred=-4.13D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00169 0.00284 0.00309 0.00501 Eigenvalues --- 0.00537 0.01013 0.01230 0.01412 0.01504 Eigenvalues --- 0.01806 0.01865 0.01907 0.01994 0.02068 Eigenvalues --- 0.02097 0.02138 0.02162 0.02165 0.02180 Eigenvalues --- 0.02196 0.02204 0.02211 0.02220 0.02239 Eigenvalues --- 0.02259 0.02269 0.02277 0.02304 0.02474 Eigenvalues --- 0.02519 0.02901 0.03263 0.03907 0.04506 Eigenvalues --- 0.04863 0.05004 0.05352 0.05594 0.05673 Eigenvalues --- 0.05712 0.05785 0.05939 0.06511 0.07113 Eigenvalues --- 0.07347 0.08343 0.08863 0.09313 0.12337 Eigenvalues --- 0.13312 0.14351 0.15109 0.15201 0.15470 Eigenvalues --- 0.15958 0.15988 0.16005 0.16011 0.16018 Eigenvalues --- 0.16033 0.16093 0.16137 0.16362 0.16774 Eigenvalues --- 0.18419 0.18966 0.19797 0.21398 0.21931 Eigenvalues --- 0.21974 0.22460 0.22727 0.23420 0.23522 Eigenvalues --- 0.24018 0.24299 0.24608 0.24701 0.24978 Eigenvalues --- 0.25168 0.25447 0.25926 0.26782 0.26990 Eigenvalues --- 0.27814 0.28402 0.29650 0.30173 0.31267 Eigenvalues --- 0.32444 0.33001 0.33785 0.34428 0.34452 Eigenvalues --- 0.34505 0.34545 0.34773 0.35055 0.35266 Eigenvalues --- 0.35278 0.35404 0.35433 0.35486 0.35535 Eigenvalues --- 0.35624 0.35636 0.35856 0.36056 0.36274 Eigenvalues --- 0.37090 0.41047 0.41848 0.42596 0.42639 Eigenvalues --- 0.43322 0.43649 0.44188 0.45278 0.46043 Eigenvalues --- 0.46333 0.46562 0.47372 0.47662 0.47771 Eigenvalues --- 0.48227 0.48973 0.49308 0.51082 0.52259 Eigenvalues --- 0.53235 0.54521 0.55682 0.56971 0.61107 Eigenvalues --- 0.63615 0.64722 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.65946958D-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: 0.64218 0.35782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 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-0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000012 0.000004 NO Predicted change in Energy=-2.765687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699181 2.560512 2 9 0 -3.564201 -1.141147 1.726113 3 9 0 -6.997823 -1.095862 -1.446834 4 8 0 -0.865136 0.299113 -1.248615 5 7 0 -2.138692 2.031012 0.744911 6 7 0 1.551833 -1.018683 0.226075 7 7 0 -1.836912 2.740400 -0.362815 8 7 0 -3.519369 3.728114 0.763312 9 7 0 8.662042 0.908756 -1.677669 10 6 0 -1.555352 -0.206451 -0.134777 11 6 0 -0.883253 -1.559369 0.254228 12 6 0 -1.436228 0.798078 1.034085 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800256 -2.502900 -0.946776 15 6 0 0.480490 -1.380391 0.864379 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507676 -0.230937 -1.770223 18 6 0 2.651608 -0.963620 1.052156 19 6 0 -5.296486 -1.126423 0.164175 20 6 0 -4.838468 -0.441985 -2.116408 21 6 0 -3.143259 2.630358 1.400132 22 6 0 2.402606 -1.301802 2.359314 23 6 0 -5.711749 -0.886721 -1.136795 24 6 0 3.948694 -0.565168 0.487649 25 6 0 -2.694771 3.745801 -0.308705 26 6 0 5.110002 -0.509793 1.272890 27 6 0 4.036730 -0.229567 -0.871136 28 6 0 6.322520 -0.131779 0.722081 29 6 0 5.244375 0.149934 -1.433830 30 6 0 6.396702 0.200965 -0.638272 31 6 0 7.645473 0.591166 -1.211237 32 1 0 -1.524010 -2.012516 1.016870 33 1 0 -0.379413 1.029946 1.189502 34 1 0 -1.852710 0.390275 1.955068 35 1 0 -0.145843 -2.084445 -1.712895 36 1 0 -1.791225 -2.664021 -1.378805 37 1 0 -0.399238 -3.470717 -0.634997 38 1 0 -1.068411 1.252713 -1.303728 39 1 0 -2.801785 0.108834 -2.519675 40 1 0 -5.983362 -1.475483 0.925889 41 1 0 -5.196845 -0.267890 -3.124665 42 1 0 -3.555738 2.243179 2.321520 43 1 0 3.085090 -1.341494 3.196203 44 1 0 -2.716521 4.514518 -1.069091 45 1 0 5.073546 -0.764589 2.326800 46 1 0 3.139919 -0.270878 -1.478765 47 1 0 7.214243 -0.092762 1.338427 48 1 0 5.301351 0.407556 -2.486093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055903 3.613507 6.179987 2.931819 0.000000 6 N 2.560020 5.332815 8.712129 3.122985 4.815579 7 N 5.912189 4.734296 6.521273 2.772882 1.349577 8 N 7.136043 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855693 15.789336 9.556300 11.125834 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653912 2.961042 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388112 5.657667 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937854 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002461 10.143827 5.124278 5.859806 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636042 11.128796 5.189851 6.622885 25 C 7.053713 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708951 12.423357 6.535640 7.699222 27 C 4.973003 8.083986 11.083468 4.944723 6.771828 28 C 6.072587 9.988702 13.530159 7.465368 8.733286 29 C 6.289889 9.446858 12.305429 6.114138 7.924331 30 C 6.761257 10.325268 13.481425 7.288103 8.838280 31 C 8.185532 11.716899 14.742038 8.515701 10.081148 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256694 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939814 6.928038 2.532644 5.191266 36 H 4.786752 3.886272 5.438053 3.107210 5.164711 37 H 3.830548 4.584619 7.059770 3.847754 5.932864 38 H 5.192010 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846035 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843710 3.436313 6.098986 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168653 6.683601 44 H 7.988059 6.365397 7.067432 4.607547 3.129264 45 H 4.428415 8.666792 12.651798 7.013059 7.895196 46 H 4.905287 7.481567 10.171305 4.051954 6.173100 47 H 6.770904 10.836248 14.517117 8.492509 9.609373 48 H 7.114108 9.936759 12.434227 6.290364 8.272196 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608832 10.738333 12.739463 0.000000 10 C 3.231800 2.969042 4.488288 10.393235 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589151 2.425797 3.605261 10.456620 1.545803 13 C 4.670000 3.409157 4.386775 11.831904 1.533403 14 C 3.018411 5.376604 7.010243 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661410 12.931009 2.574527 17 C 5.495851 3.687966 4.700322 12.223318 2.546930 18 C 1.376571 5.989050 7.757368 6.861708 4.436285 19 C 6.849446 5.215236 5.204194 14.225851 3.864169 20 C 6.830502 4.712961 5.236653 13.575005 3.842030 21 C 6.061171 2.196960 1.323656 12.320791 3.595119 22 C 2.314019 6.459326 7.932027 7.769449 4.804759 23 C 7.391512 5.363712 5.451022 14.495590 4.329254 24 C 2.453373 6.717388 8.618597 5.392281 5.550731 25 C 6.404681 1.322755 1.352588 11.785588 4.116895 26 C 3.743710 7.842124 9.627334 4.830638 6.819127 27 C 2.828655 6.601422 8.685004 4.831126 5.640402 28 C 4.877712 8.717955 10.571814 3.509255 7.924686 29 C 4.213764 7.615918 9.717716 3.509376 6.931870 30 C 5.070245 8.620731 10.617611 2.590961 7.978386 31 C 6.464513 9.759849 11.764055 1.162684 9.297857 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731235 4.161859 9.485950 2.159913 34 H 4.070073 3.300896 3.916529 11.136678 2.193617 35 H 2.788827 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959493 11.051010 2.764578 37 H 3.249707 6.381142 7.969546 10.117990 3.498893 38 H 3.790146 1.920710 4.050612 9.743708 1.932024 39 H 5.269196 3.536689 4.938839 11.522508 2.709380 40 H 7.581396 6.052063 5.759784 15.064891 4.726809 41 H 7.572041 5.288362 5.822228 13.983814 4.712078 42 H 6.412325 3.226026 2.152757 12.924718 4.004451 43 H 3.358086 7.318098 8.674027 7.740842 5.823869 44 H 7.107222 2.102387 2.149581 11.951718 4.950637 45 H 4.108536 8.202036 9.821764 5.631443 7.093177 46 H 2.446980 5.923005 8.084860 5.650215 4.884263 47 H 5.844445 9.635582 11.407904 3.492276 8.893202 48 H 4.842406 7.804183 9.969445 3.492706 7.274618 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451327 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824795 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581614 7.045899 5.325872 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679871 8.326092 6.620465 4.728341 27 C 5.219296 5.885507 7.081138 5.345110 4.121075 28 C 7.360711 7.820495 9.434410 7.690335 5.975668 29 C 6.581723 7.151303 8.351140 6.619087 5.506201 30 C 7.542750 8.031694 9.450558 7.694301 6.305570 31 C 8.916925 9.357434 10.751297 8.998530 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944738 5.449296 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818371 8.580517 6.945471 4.859429 46 H 4.566113 5.328997 6.253288 4.559597 3.714016 47 H 8.300353 8.701543 10.409952 8.675431 6.872128 48 H 7.044677 7.611775 8.613072 6.933244 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827756 4.503041 4.967805 22 C 6.654632 7.289119 1.372965 8.007834 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797894 1.469648 9.267847 9.165725 25 C 4.878312 4.314081 7.253576 5.543564 5.039919 26 C 9.117099 9.143450 2.509658 10.483534 10.510186 27 C 8.136414 7.597791 2.481219 9.433193 8.964651 28 C 10.316847 10.141704 3.778426 11.674839 11.520456 29 C 9.457606 8.766790 3.760660 10.737432 10.123241 30 C 10.474949 9.978204 4.270776 11.795614 11.350212 31 C 11.821737 11.197368 5.699034 13.127687 12.559281 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487935 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678397 4.781832 7.101127 4.363319 5.343286 43 H 7.573203 8.328462 2.219827 8.915731 9.582052 44 H 5.764072 4.861775 7.957794 6.324348 5.492400 45 H 9.227913 9.524061 2.744105 10.599312 10.867115 46 H 7.388458 6.654102 2.669064 8.637369 8.005657 47 H 11.240174 11.164333 4.653813 12.608158 12.542953 48 H 9.807960 8.861100 4.628225 11.031371 10.182059 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831974 2.536957 9.801345 0.000000 25 C 2.089372 7.653749 5.590004 7.959539 0.000000 26 C 8.831368 3.022845 11.093194 1.402964 9.029175 27 C 8.055437 3.775694 9.774214 1.402382 7.837920 28 C 9.883832 4.406270 12.200368 2.424425 9.869634 29 C 9.194359 4.956927 11.009065 2.425332 8.787844 30 C 10.053253 5.215039 12.167422 2.801321 9.763675 31 C 11.286022 6.619654 13.438939 4.229598 10.848361 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665779 3.870579 34 H 2.644134 4.597201 5.107104 6.059908 4.134403 35 H 6.395687 4.867239 5.722390 4.890381 6.516176 36 H 6.130330 5.780778 4.311366 6.390266 6.561047 37 H 6.992462 4.639011 5.928880 5.348557 7.579847 38 H 3.676106 5.656092 5.115235 5.628949 3.138568 39 H 4.673284 7.271872 3.372147 7.420731 4.257626 40 H 5.014880 8.509367 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837585 5.504518 42 H 1.081204 6.933267 5.138540 8.219879 3.149161 43 H 7.602224 1.080621 9.816621 2.946992 8.460008 44 H 3.135160 8.472839 6.176516 8.523599 1.081474 45 H 8.938694 2.724624 11.328459 2.165072 9.361423 46 H 7.495569 4.041942 8.879653 2.146511 7.179579 47 H 10.709670 5.065159 13.184777 3.407462 10.753426 48 H 9.557982 5.899373 11.170681 3.408667 8.934364 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701879 5.033380 6.817917 6.267637 7.067085 34 H 7.053712 6.561794 8.284153 7.868354 8.649511 35 H 6.246467 4.652209 7.182043 5.841641 7.013045 36 H 7.700592 6.336352 8.755503 7.577666 8.706243 37 H 6.539024 5.498966 7.627070 6.752600 7.724381 38 H 6.922296 5.333550 7.787592 6.409704 7.568151 39 H 8.795603 7.042549 9.686064 8.119202 9.389373 40 H 11.140722 10.255917 12.380703 11.587593 12.590593 41 H 11.208395 9.504671 12.145442 10.585489 11.866436 42 H 9.152789 8.599599 10.284874 9.794198 10.582158 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590779 8.255418 10.319914 9.086170 10.091737 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387781 3.255223 0.000000 34 H 10.014057 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030411 2.473890 4.856455 4.871169 1.774211 38 H 8.739450 4.031682 2.596255 3.461022 3.486427 39 H 10.539918 4.317405 4.524857 4.582934 3.537710 40 H 13.949318 4.492493 6.144177 4.647854 6.435110 41 H 13.012468 5.803942 6.595761 6.117197 5.550278 42 H 11.860719 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142331 4.653316 5.377853 5.923694 44 H 11.080786 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841124 5.852226 7.031708 6.730763 46 H 4.595074 5.568998 4.604073 6.095464 3.760330 47 H 2.674790 8.952425 7.677646 9.100726 8.212687 48 H 2.674674 8.044442 6.794736 8.420499 6.039853 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655061 43 H 6.816027 5.599306 6.650628 8.332467 9.349283 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028974 6.785774 7.414436 9.288273 11.167950 46 H 5.482090 4.845261 4.479064 6.044132 9.511451 47 H 9.751572 8.559793 8.797365 10.735288 13.276252 48 H 7.808028 7.138927 6.533463 8.108710 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766178 4.166474 9.281395 0.000000 45 H 11.638131 9.138448 2.245582 10.004308 0.000000 46 H 8.497684 8.099042 4.796306 7.574017 4.297090 47 H 13.190336 11.064158 4.696868 11.209069 2.451696 48 H 10.539266 10.243568 6.345035 9.119281 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633711399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2334 2248. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3133 583. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000432 -0.000002923 -0.000001897 2 9 0.000000307 -0.000002228 -0.000000702 3 9 -0.000000100 0.000001194 -0.000000219 4 8 -0.000000205 0.000001330 0.000000558 5 7 -0.000000041 -0.000001030 0.000002729 6 7 0.000000157 -0.000000128 -0.000001248 7 7 -0.000000224 0.000000283 0.000003460 8 7 -0.000000120 -0.000001142 0.000004874 9 7 -0.000000260 0.000002473 0.000000003 10 6 0.000000023 0.000000030 0.000000075 11 6 0.000000089 -0.000000356 -0.000001594 12 6 0.000000069 -0.000001303 0.000001226 13 6 -0.000000027 0.000000330 -0.000000006 14 6 0.000000034 0.000001002 -0.000002663 15 6 0.000000238 -0.000000990 -0.000001542 16 6 0.000000096 -0.000000799 -0.000000421 17 6 -0.000000237 0.000001777 0.000000283 18 6 0.000000145 -0.000001069 -0.000001363 19 6 0.000000082 -0.000000544 -0.000000498 20 6 -0.000000243 0.000002090 0.000000246 21 6 -0.000000007 -0.000001783 0.000003534 22 6 0.000000396 -0.000002583 -0.000001716 23 6 -0.000000119 0.000000913 -0.000000158 24 6 0.000000097 -0.000000331 -0.000001054 25 6 -0.000000294 0.000000150 0.000004747 26 6 0.000000198 -0.000001152 -0.000001157 27 6 -0.000000108 0.000001226 -0.000000679 28 6 0.000000106 -0.000000436 -0.000000905 29 6 -0.000000170 0.000001964 -0.000000386 30 6 -0.000000076 0.000001142 -0.000000511 31 6 -0.000000285 0.000001822 -0.000000179 32 1 0.000000249 -0.000001287 -0.000001986 33 1 0.000000091 -0.000001409 0.000001334 34 1 0.000000229 -0.000002383 0.000000797 35 1 -0.000000093 0.000001938 -0.000002254 36 1 -0.000000014 0.000001445 -0.000002706 37 1 0.000000138 0.000000680 -0.000003812 38 1 -0.000000254 0.000001413 0.000001689 39 1 -0.000000333 0.000002678 0.000000599 40 1 0.000000216 -0.000001461 -0.000000795 41 1 -0.000000396 0.000003223 0.000000482 42 1 0.000000165 -0.000002906 0.000003144 43 1 0.000000498 -0.000003488 -0.000001848 44 1 -0.000000436 0.000001029 0.000005633 45 1 0.000000349 -0.000002366 -0.000001438 46 1 -0.000000179 0.000001880 -0.000000609 47 1 0.000000174 -0.000001091 -0.000000949 48 1 -0.000000359 0.000003176 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 56 DE= 5.05D-11 DEPred=-2.77D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00175 0.00278 0.00314 0.00502 Eigenvalues --- 0.00538 0.01014 0.01230 0.01413 0.01502 Eigenvalues --- 0.01805 0.01864 0.01903 0.01991 0.02068 Eigenvalues --- 0.02097 0.02138 0.02161 0.02165 0.02181 Eigenvalues --- 0.02196 0.02205 0.02210 0.02219 0.02239 Eigenvalues --- 0.02260 0.02269 0.02277 0.02304 0.02473 Eigenvalues --- 0.02519 0.02908 0.03271 0.03908 0.04558 Eigenvalues --- 0.04867 0.05006 0.05344 0.05595 0.05675 Eigenvalues --- 0.05713 0.05794 0.05958 0.06503 0.07113 Eigenvalues --- 0.07353 0.08349 0.08859 0.09311 0.12323 Eigenvalues --- 0.13307 0.14374 0.15063 0.15143 0.15475 Eigenvalues --- 0.15958 0.15989 0.16005 0.16011 0.16019 Eigenvalues --- 0.16033 0.16089 0.16142 0.16366 0.16756 Eigenvalues --- 0.18432 0.18913 0.19771 0.21387 0.21924 Eigenvalues --- 0.22024 0.22459 0.22721 0.23420 0.23518 Eigenvalues --- 0.24021 0.24308 0.24627 0.24705 0.24978 Eigenvalues --- 0.25166 0.25462 0.25922 0.26747 0.27020 Eigenvalues --- 0.27844 0.28362 0.29667 0.30225 0.31239 Eigenvalues --- 0.32443 0.33018 0.33789 0.34428 0.34452 Eigenvalues --- 0.34504 0.34545 0.34776 0.35061 0.35258 Eigenvalues --- 0.35278 0.35404 0.35434 0.35486 0.35533 Eigenvalues --- 0.35620 0.35642 0.35854 0.36055 0.36278 Eigenvalues --- 0.37107 0.41046 0.41854 0.42605 0.42663 Eigenvalues --- 0.43333 0.43636 0.44176 0.45288 0.46090 Eigenvalues --- 0.46340 0.46565 0.47371 0.47661 0.47771 Eigenvalues --- 0.48225 0.48965 0.49332 0.51142 0.52246 Eigenvalues --- 0.53235 0.54527 0.55693 0.56972 0.61086 Eigenvalues --- 0.63615 0.64739 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-8.23657599D-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= 6.14863212D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 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2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 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1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 -0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 -0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11719 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91644 0.00000 0.00000 0.00004 0.00004 1.91648 D64 -1.25246 0.00000 0.00000 0.00003 0.00003 -1.25243 D65 -2.18635 0.00000 0.00000 0.00004 0.00004 -2.18631 D66 0.92793 0.00000 0.00000 0.00003 0.00003 0.92796 D67 -0.12142 0.00000 0.00000 0.00004 0.00004 -0.12139 D68 2.99285 0.00000 0.00000 0.00003 0.00003 2.99288 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D87 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13978 D88 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 -0.00000 0.00000 0.00004 0.00004 -3.12419 D90 0.01753 0.00000 0.00000 0.00005 0.00005 0.01758 D91 0.01574 0.00000 0.00000 0.00005 0.00005 0.01578 D92 -3.12568 0.00000 0.00000 0.00005 0.00005 -3.12563 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 0.00001 0.00001 -3.14052 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.104222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699244 2.560505 2 9 0 -3.564194 -1.141110 1.726132 3 9 0 -6.997839 -1.095841 -1.446790 4 8 0 -0.865137 0.299072 -1.248641 5 7 0 -2.138655 2.031014 0.744872 6 7 0 1.551824 -1.018691 0.226081 7 7 0 -1.836879 2.740381 -0.362867 8 7 0 -3.519310 3.728134 0.763264 9 7 0 8.662006 0.908862 -1.677636 10 6 0 -1.555348 -0.206469 -0.134789 11 6 0 -0.883260 -1.559388 0.254229 12 6 0 -1.436203 0.798076 1.034058 13 6 0 -3.029950 -0.451161 -0.476840 14 6 0 -0.800271 -2.502932 -0.946765 15 6 0 0.480483 -1.380417 0.864381 16 6 0 -3.962136 -0.902154 0.458154 17 6 0 -3.507684 -0.230962 -1.770220 18 6 0 2.651601 -0.963645 1.052160 19 6 0 -5.296490 -1.126393 0.164208 20 6 0 -4.838482 -0.442001 -2.116391 21 6 0 -3.143207 2.630383 1.400096 22 6 0 2.402604 -1.301858 2.359312 23 6 0 -5.711760 -0.886709 -1.136764 24 6 0 3.948683 -0.565172 0.487658 25 6 0 -2.694724 3.745794 -0.308762 26 6 0 5.110004 -0.509860 1.272884 27 6 0 4.036699 -0.229481 -0.871106 28 6 0 6.322516 -0.131819 0.722080 29 6 0 5.244338 0.150047 -1.433793 30 6 0 6.396678 0.201017 -0.638251 31 6 0 7.645443 0.591247 -1.211210 32 1 0 -1.524022 -2.012522 1.016875 33 1 0 -0.379384 1.029933 1.189462 34 1 0 -1.852682 0.390290 1.955050 35 1 0 -0.145851 -2.084490 -1.712886 36 1 0 -1.791240 -2.664046 -1.378795 37 1 0 -0.399263 -3.470750 -0.634976 38 1 0 -1.068402 1.252673 -1.303765 39 1 0 -2.801795 0.108787 -2.519683 40 1 0 -5.983364 -1.475432 0.925933 41 1 0 -5.196864 -0.267920 -3.124648 42 1 0 -3.555681 2.243223 2.321494 43 1 0 3.085090 -1.341562 3.196198 44 1 0 -2.716473 4.514500 -1.069160 45 1 0 5.073564 -0.764731 2.326776 46 1 0 3.139878 -0.270744 -1.478723 47 1 0 7.214249 -0.092853 1.338414 48 1 0 5.301299 0.407741 -2.486040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595146 4.267119 6.292462 0.000000 5 N 5.055941 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332801 8.712128 3.122980 4.815545 7 N 5.912230 4.734291 6.521272 2.772881 1.349577 8 N 7.136081 4.963735 6.344701 4.780257 2.187867 9 N 9.345861 12.855660 15.789327 9.556272 11.125738 10 C 3.848778 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653946 2.961039 6.377564 2.405376 1.448173 13 C 5.008011 2.369501 4.135282 2.417631 2.906575 14 C 3.918403 4.078996 6.374934 2.818965 5.020913 15 C 1.746932 4.142378 7.832483 3.015997 4.302560 16 C 5.222131 1.350269 3.589125 3.734634 3.465655 17 C 6.248922 3.613314 3.610235 2.745184 3.649173 18 C 2.535307 6.254745 9.968646 4.388119 5.657646 19 C 6.530299 2.332525 2.343253 4.864666 4.503144 20 C 7.395838 4.108229 2.353443 4.133963 4.646686 21 C 5.937889 3.808896 6.070230 4.200050 1.340778 22 C 1.710430 6.002452 10.143824 5.124298 5.859819 23 C 7.489974 3.587887 1.339347 4.990826 4.982042 24 C 3.975775 7.636022 11.128793 5.189847 6.622841 25 C 7.053754 5.364570 6.576726 4.013808 2.088021 26 C 4.698072 8.708939 12.423359 6.535654 7.699214 27 C 4.973002 8.083952 11.083457 4.944684 6.771722 28 C 6.072589 9.988685 13.530159 7.465371 8.733257 29 C 6.289888 9.446822 12.305417 6.114096 7.924216 30 C 6.761257 10.325240 13.481419 7.288082 8.838203 31 C 8.185532 11.716868 14.742030 8.515676 10.081059 32 H 2.767222 2.329099 6.072282 3.303053 4.099017 33 H 3.256740 3.891588 7.434560 2.591228 2.072404 34 H 3.393062 2.308000 6.344583 3.353684 2.058709 35 H 4.383488 4.939826 6.928057 2.532640 5.191264 36 H 4.786739 3.886293 5.438066 3.107198 5.164712 37 H 3.830518 4.584631 7.059776 3.847751 5.932864 38 H 5.192043 4.597766 6.379200 0.976581 2.438887 39 H 6.457630 4.491152 4.495443 2.324307 3.846041 40 H 6.933693 2.569917 2.608267 5.837284 5.206701 41 H 8.351586 5.192123 2.596954 4.754445 5.441592 42 H 5.843740 3.436312 6.098997 4.874897 2.130430 43 H 2.445228 6.812800 11.103295 6.168676 6.683620 44 H 7.988101 6.365392 7.067434 4.607547 3.129264 45 H 4.428417 8.666792 12.651806 7.013091 7.895233 46 H 4.905284 7.481524 10.171288 4.051885 6.172955 47 H 6.770906 10.836236 14.517121 8.492523 9.609366 48 H 7.114107 9.936714 12.434210 6.290302 8.272045 6 7 8 9 10 6 N 0.000000 7 N 5.095174 0.000000 8 N 6.966872 2.252643 0.000000 9 N 7.608830 10.738234 12.739339 0.000000 10 C 3.231787 2.969041 4.488290 10.393203 0.000000 11 C 2.494550 4.447271 5.930073 10.046715 1.559945 12 C 3.589118 2.425797 3.605261 10.456547 1.545803 13 C 4.669993 3.409157 4.386780 11.831881 1.533403 14 C 3.018424 5.376600 7.010246 10.085098 2.550135 15 C 1.298477 4.884392 6.488902 8.867918 2.553645 16 C 5.520071 4.296377 4.661411 12.930984 2.574527 17 C 5.495849 3.687969 4.700332 12.223303 2.546930 18 C 1.376571 5.989038 7.757345 6.861708 4.436280 19 C 6.849440 5.215233 5.204197 14.225831 3.864169 20 C 6.830501 4.712963 5.236665 13.574996 3.842030 21 C 6.061136 2.196960 1.323656 12.320679 3.595121 22 C 2.314018 6.459348 7.932039 7.769450 4.804768 23 C 7.391509 5.363712 5.451030 14.495578 4.329254 24 C 2.453372 6.717351 8.618546 5.392281 5.550717 25 C 6.404651 1.322755 1.352588 11.785471 4.116896 26 C 3.743709 7.842126 9.627324 4.830638 6.819128 27 C 2.828653 6.601312 8.684881 4.831126 5.640362 28 C 4.877711 8.717934 10.571777 3.509255 7.924679 29 C 4.213762 7.615796 9.717576 3.509376 6.931828 30 C 5.070244 8.620654 10.617514 2.590961 7.978360 31 C 6.464511 9.759759 11.763941 1.162684 9.297827 32 H 3.327744 4.958997 6.082813 10.933894 2.142228 33 H 2.975655 2.731237 4.161859 9.485865 2.159913 34 H 4.070039 3.300896 3.916529 11.136606 2.193617 35 H 2.788839 5.287865 7.162272 9.302674 2.829141 36 H 4.056956 5.499276 6.959498 11.051033 2.764577 37 H 3.249731 6.381139 7.969548 10.118041 3.498893 38 H 3.790133 1.920708 4.050613 9.743656 1.932024 39 H 5.269196 3.536694 4.938850 11.522496 2.709380 40 H 7.581389 6.052059 5.759785 15.064869 4.726809 41 H 7.572043 5.288366 5.822242 13.983810 4.712078 42 H 6.412289 3.226026 2.152757 12.924606 4.004454 43 H 3.358086 7.318127 8.674046 7.740844 5.823879 44 H 7.107194 2.102387 2.149581 11.951596 4.950637 45 H 4.108536 8.202086 9.821806 5.631443 7.093196 46 H 2.446977 5.922847 8.084696 5.650216 4.884202 47 H 5.844444 9.635585 11.407893 3.492275 8.893204 48 H 4.842404 7.804016 9.969259 3.492706 7.274561 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066278 0.000000 15 C 1.504697 2.906596 3.871114 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812306 4.486716 17 C 3.570814 3.635097 1.396263 3.629051 4.916080 18 C 3.672445 4.451306 5.905971 4.275573 2.218719 19 C 4.435333 4.400231 2.450323 4.831677 5.824791 20 C 4.744699 4.799856 2.441106 4.682158 6.169037 21 C 4.896382 2.530849 3.609935 6.111304 5.431817 22 C 3.910831 4.571920 6.187089 4.757218 2.436296 23 C 5.069691 5.082456 2.795945 5.174070 6.526270 24 C 4.938687 5.581576 7.045890 5.325884 3.582590 25 C 5.634121 3.475067 4.213675 6.560685 6.142983 26 C 6.169148 6.679862 8.326093 6.620463 4.728341 27 C 5.219295 5.885421 7.081110 5.345146 4.121073 28 C 7.360710 7.820470 9.434405 7.690339 5.975667 29 C 6.581721 7.151213 8.351110 6.619123 5.506200 30 C 7.542748 8.031632 9.450539 7.694322 6.305569 31 C 8.916924 9.357366 10.751275 8.998553 7.715710 32 H 1.094319 2.812022 2.633790 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762936 1.089940 2.829856 4.230701 3.125479 35 H 2.165421 4.185677 3.537457 1.091009 2.744143 36 H 2.170591 4.234879 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782052 3.746073 39 H 3.762735 3.868984 2.130447 3.647088 4.943983 40 H 5.144831 5.084998 3.426304 5.605997 6.464838 41 H 5.629554 5.707343 3.426366 5.391520 7.027252 42 H 5.086774 2.870215 3.920048 6.387472 5.616455 43 H 4.944738 5.449311 7.188722 5.797322 3.496120 44 H 6.481061 4.458074 5.010678 7.275380 6.979194 45 H 6.356940 6.818397 8.580531 6.945455 4.859430 46 H 4.566111 5.328879 6.253246 4.559651 3.714012 47 H 8.300352 8.701535 10.409954 8.675428 6.872127 48 H 7.044675 7.611661 8.613031 6.933292 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640643 6.814650 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758262 1.391184 8.149428 2.424725 0.000000 21 C 3.746561 4.286145 6.827730 4.503045 4.967815 22 C 6.654628 7.289126 1.372965 8.007828 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918047 7.797892 1.469647 9.267837 9.165724 25 C 4.878311 4.314088 7.253560 5.543563 5.039925 26 C 9.117094 9.143458 2.509658 10.483530 10.510193 27 C 8.136386 7.597772 2.481218 9.433172 8.964638 28 C 10.316838 10.141708 3.778426 11.674832 11.520460 29 C 9.457576 8.766769 3.760659 10.737409 10.123226 30 C 10.474928 9.978194 4.270776 11.795598 11.350206 31 C 11.821713 11.197356 5.699034 13.127669 12.559273 32 H 2.736692 3.857041 4.305487 3.967843 4.823850 33 H 4.135684 4.487298 3.630437 5.466152 5.742718 34 H 2.891523 4.123423 4.789250 4.167404 5.117064 35 H 4.547017 3.839372 4.089928 5.565116 4.988123 36 H 3.345361 3.003214 5.342260 4.126986 3.842813 37 H 4.526221 4.631122 4.294156 5.487945 5.574457 38 H 4.015138 2.892897 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606641 3.866839 2.148047 40 H 2.152401 3.866126 8.651039 1.083443 3.410934 41 H 3.842302 2.165449 8.917857 3.400511 1.084124 42 H 3.678402 4.781843 7.101096 4.363326 5.343298 43 H 7.573199 8.328470 2.219827 8.915724 9.582056 44 H 5.764070 4.861780 7.957782 6.324346 5.492405 45 H 9.227919 9.524080 2.744106 10.599317 10.867131 46 H 7.388421 6.654069 2.669062 8.637341 8.005634 47 H 11.240169 11.164342 4.653814 12.608155 12.542963 48 H 9.807922 8.861068 4.628224 11.031342 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040145 8.845213 0.000000 24 C 7.831923 2.536958 9.801341 0.000000 25 C 2.089372 7.653768 5.590007 7.959496 0.000000 26 C 8.831354 3.022847 11.093196 1.402964 9.029175 27 C 8.055323 3.775693 9.774200 1.402382 7.837800 28 C 9.883794 4.406272 12.200367 2.424425 9.869607 29 C 9.194232 4.956927 11.009049 2.425332 8.787707 30 C 10.053163 5.215040 12.167413 2.801321 9.763586 31 C 11.285919 6.619655 13.438927 4.229597 10.848255 32 H 4.932057 4.210175 4.841773 5.685542 6.023791 33 H 3.200707 3.813823 6.125282 4.665731 3.870579 34 H 2.644134 4.597200 5.107105 6.059866 4.134403 35 H 6.395689 4.867230 5.722407 4.890392 6.516175 36 H 6.130337 5.780772 4.311379 6.390276 6.561045 37 H 6.992465 4.638999 5.928885 5.348582 7.579846 38 H 3.676107 5.656116 5.115234 5.628934 3.138568 39 H 4.673294 7.271883 3.372147 7.420733 4.257635 40 H 5.014882 8.509357 2.162193 9.983296 6.292919 41 H 5.752476 9.428402 2.144692 9.837588 5.504527 42 H 1.081204 6.933267 5.138551 8.219824 3.149161 43 H 7.602237 1.080621 9.816619 2.946992 8.460035 44 H 3.135160 8.472862 6.176518 8.523558 1.081474 45 H 8.938728 2.724627 11.328468 2.165072 9.361474 46 H 7.495418 4.041940 8.879631 2.146510 7.179413 47 H 10.709656 5.065162 13.184780 3.407462 10.753426 48 H 9.557817 5.899373 11.170659 3.408667 8.934177 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701868 5.033275 6.817886 6.267528 7.067011 34 H 7.053696 6.561714 8.284122 7.868269 8.649449 35 H 6.246463 4.652245 7.182045 5.841677 7.013064 36 H 7.700590 6.336381 8.755506 7.577697 8.706261 37 H 6.539023 5.499031 7.627082 6.752667 7.724422 38 H 6.922308 5.333483 7.787589 6.409631 7.568112 39 H 8.795616 7.042531 9.686072 8.119182 9.389366 40 H 11.140715 10.255896 12.380692 11.587570 12.590575 41 H 11.208406 9.504663 12.145451 10.585480 11.866435 42 H 9.152768 8.599489 10.284830 9.794075 10.582067 43 H 2.913956 4.322643 4.250373 5.322036 5.296146 44 H 9.590783 8.255296 10.319891 9.086028 10.091647 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387700 3.255229 0.000000 34 H 10.013988 2.600326 1.779291 0.000000 35 H 8.253212 3.058780 4.263543 4.742528 0.000000 36 H 9.983787 2.497024 4.715376 4.521866 1.776177 37 H 9.030458 2.473889 4.856451 4.871170 1.774211 38 H 8.739402 4.031682 2.596256 3.461022 3.486422 39 H 10.539908 4.317395 4.524859 4.582935 3.537715 40 H 13.949298 4.492490 6.144176 4.647853 6.435128 41 H 13.012466 5.803931 6.595763 6.117199 5.550291 42 H 11.860616 4.892958 3.583634 2.543196 6.828783 43 H 6.630069 5.142329 4.653338 5.377858 5.923684 44 H 11.080677 6.955249 4.765036 5.186626 7.111199 45 H 4.579365 6.841123 5.852259 7.031724 6.730745 46 H 4.595075 5.569000 4.603930 6.095360 3.760389 47 H 2.674790 8.952425 7.677636 9.100710 8.212681 48 H 2.674674 8.044445 6.794600 8.420394 6.039903 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817235 0.000000 39 H 3.164088 4.705037 2.406571 0.000000 40 H 4.929349 6.131877 6.047393 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394270 7.166114 4.506690 5.344265 4.655066 43 H 6.816019 5.599290 6.650656 8.332480 9.349272 44 H 7.244547 8.325995 3.662061 4.639138 7.108604 45 H 8.028959 6.785746 7.414479 9.288298 11.167950 46 H 5.482135 4.845355 4.478954 6.044098 9.511424 47 H 9.751569 8.559791 8.797379 10.735303 13.276244 48 H 7.808071 7.139016 6.533359 8.108677 11.938656 41 42 43 44 45 41 H 0.000000 42 H 6.217700 0.000000 43 H 10.473613 7.597080 0.000000 44 H 5.766187 4.166474 9.281426 0.000000 45 H 11.638150 9.138473 2.245586 10.004366 0.000000 46 H 8.497667 8.098900 4.796304 7.573846 4.297090 47 H 13.190349 11.064136 4.696871 11.209075 2.451696 48 H 10.539249 10.243411 6.345035 9.119083 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760682 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2644169854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000466 -0.000002849 -0.000001955 2 9 0.000000287 -0.000002226 -0.000000737 3 9 -0.000000199 0.000001176 -0.000000259 4 8 -0.000000094 0.000001378 0.000000582 5 7 -0.000000159 -0.000000916 0.000002764 6 7 0.000000079 -0.000000201 -0.000001305 7 7 -0.000000194 0.000000341 0.000003474 8 7 -0.000000195 -0.000001124 0.000004892 9 7 -0.000000279 0.000002441 0.000000008 10 6 -0.000000080 0.000000033 0.000000070 11 6 0.000000130 -0.000000342 -0.000001501 12 6 0.000000133 -0.000001389 0.000001214 13 6 -0.000000022 0.000000317 0.000000016 14 6 0.000000037 0.000001057 -0.000002652 15 6 0.000000140 -0.000001064 -0.000001556 16 6 0.000000128 -0.000000794 -0.000000422 17 6 -0.000000217 0.000001796 0.000000306 18 6 0.000000254 -0.000001032 -0.000001336 19 6 0.000000022 -0.000000571 -0.000000521 20 6 -0.000000253 0.000002109 0.000000210 21 6 0.000000034 -0.000001885 0.000003542 22 6 0.000000362 -0.000002601 -0.000001677 23 6 -0.000000008 0.000000903 -0.000000059 24 6 0.000000040 -0.000000302 -0.000001082 25 6 -0.000000207 0.000000087 0.000004687 26 6 0.000000293 -0.000001160 -0.000001101 27 6 -0.000000086 0.000001248 -0.000000643 28 6 0.000000107 -0.000000413 -0.000000865 29 6 -0.000000196 0.000001949 -0.000000466 30 6 -0.000000108 0.000001110 -0.000000498 31 6 -0.000000237 0.000001856 -0.000000212 32 1 0.000000278 -0.000001258 -0.000002015 33 1 0.000000094 -0.000001409 0.000001351 34 1 0.000000246 -0.000002369 0.000000778 35 1 -0.000000104 0.000001903 -0.000002272 36 1 -0.000000015 0.000001433 -0.000002718 37 1 0.000000142 0.000000675 -0.000003822 38 1 -0.000000273 0.000001416 0.000001692 39 1 -0.000000376 0.000002693 0.000000594 40 1 0.000000218 -0.000001472 -0.000000792 41 1 -0.000000393 0.000003230 0.000000477 42 1 0.000000168 -0.000002919 0.000003131 43 1 0.000000504 -0.000003472 -0.000001816 44 1 -0.000000436 0.000001041 0.000005643 45 1 0.000000332 -0.000002347 -0.000001439 46 1 -0.000000170 0.000001864 -0.000000655 47 1 0.000000166 -0.000001094 -0.000000931 48 1 -0.000000361 0.000003152 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000032 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 57 DE= -7.41D-11 DEPred=-9.10D-12 R= 8.14D+00 Trust test= 8.14D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00171 0.00284 0.00309 0.00501 Eigenvalues --- 0.00537 0.01014 0.01229 0.01419 0.01505 Eigenvalues --- 0.01807 0.01866 0.01906 0.01994 0.02070 Eigenvalues --- 0.02097 0.02138 0.02162 0.02165 0.02180 Eigenvalues --- 0.02197 0.02204 0.02211 0.02221 0.02239 Eigenvalues --- 0.02260 0.02269 0.02277 0.02306 0.02474 Eigenvalues --- 0.02519 0.02904 0.03279 0.03911 0.04454 Eigenvalues --- 0.04866 0.05009 0.05354 0.05593 0.05671 Eigenvalues --- 0.05711 0.05787 0.05946 0.06527 0.07105 Eigenvalues --- 0.07374 0.08351 0.08868 0.09312 0.12337 Eigenvalues --- 0.13292 0.14381 0.15052 0.15181 0.15458 Eigenvalues --- 0.15958 0.15988 0.16005 0.16011 0.16019 Eigenvalues --- 0.16033 0.16091 0.16142 0.16355 0.16770 Eigenvalues --- 0.18453 0.18970 0.19824 0.21392 0.21927 Eigenvalues --- 0.21984 0.22458 0.22726 0.23418 0.23515 Eigenvalues --- 0.24024 0.24307 0.24629 0.24703 0.24978 Eigenvalues --- 0.25171 0.25465 0.25933 0.26788 0.27040 Eigenvalues --- 0.27833 0.28395 0.29669 0.30210 0.31278 Eigenvalues --- 0.32481 0.33016 0.33790 0.34428 0.34452 Eigenvalues --- 0.34503 0.34547 0.34775 0.35061 0.35266 Eigenvalues --- 0.35292 0.35405 0.35434 0.35489 0.35540 Eigenvalues --- 0.35627 0.35650 0.35855 0.36054 0.36277 Eigenvalues --- 0.37100 0.41014 0.41860 0.42607 0.42684 Eigenvalues --- 0.43337 0.43653 0.44182 0.45293 0.46071 Eigenvalues --- 0.46343 0.46565 0.47373 0.47662 0.47772 Eigenvalues --- 0.48241 0.48993 0.49319 0.51161 0.52221 Eigenvalues --- 0.53247 0.54530 0.55689 0.56998 0.61131 Eigenvalues --- 0.63616 0.64734 1.26829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.62642041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29552 0.70448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89637 -0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 0.00000 -0.00000 1.98261 A37 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 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2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81114 0.00000 -0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 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-3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.970294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699213 2.560505 2 9 0 -3.564197 -1.141131 1.726121 3 9 0 -6.997832 -1.095849 -1.446812 4 8 0 -0.865137 0.299096 -1.248628 5 7 0 -2.138674 2.031012 0.744895 6 7 0 1.551829 -1.018687 0.226075 7 7 0 -1.836898 2.740391 -0.362836 8 7 0 -3.519340 3.728122 0.763297 9 7 0 8.662028 0.908803 -1.677651 10 6 0 -1.555350 -0.206459 -0.134784 11 6 0 -0.883256 -1.559379 0.254225 12 6 0 -1.436215 0.798075 1.034073 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800263 -2.502914 -0.946776 15 6 0 0.480487 -1.380404 0.864377 16 6 0 -3.962136 -0.902164 0.458144 17 6 0 -3.507681 -0.230947 -1.770221 18 6 0 2.651605 -0.963632 1.052156 19 6 0 -5.296488 -1.126408 0.164191 20 6 0 -4.838476 -0.441990 -2.116399 21 6 0 -3.143233 2.630368 1.400120 22 6 0 2.402604 -1.301830 2.359311 23 6 0 -5.711755 -0.886714 -1.136780 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694750 3.745798 -0.308726 26 6 0 5.109999 -0.509809 1.272891 27 6 0 4.036720 -0.229542 -0.871126 28 6 0 6.322515 -0.131783 0.722085 29 6 0 5.244362 0.149971 -1.433816 30 6 0 6.396692 0.200988 -0.638261 31 6 0 7.645461 0.591202 -1.211222 32 1 0 -1.524016 -2.012520 1.016868 33 1 0 -0.379398 1.029938 1.189483 34 1 0 -1.852695 0.390280 1.955059 35 1 0 -0.145847 -2.084464 -1.712896 36 1 0 -1.791232 -2.664031 -1.378805 37 1 0 -0.399250 -3.470732 -0.634993 38 1 0 -1.068408 1.252696 -1.303745 39 1 0 -2.801792 0.108814 -2.519679 40 1 0 -5.983362 -1.475459 0.925910 41 1 0 -5.196856 -0.267900 -3.124656 42 1 0 -3.555708 2.243198 2.321513 43 1 0 3.085089 -1.341529 3.196198 44 1 0 -2.716501 4.514510 -1.069117 45 1 0 5.073547 -0.764627 2.326795 46 1 0 3.139907 -0.270841 -1.478753 47 1 0 7.214240 -0.092778 1.338429 48 1 0 5.301335 0.407615 -2.486074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595132 4.267119 6.292463 0.000000 5 N 5.055919 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712129 3.122983 4.815563 7 N 5.912208 4.734292 6.521271 2.772881 1.349577 8 N 7.136059 4.963736 6.344698 4.780257 2.187867 9 N 9.345860 12.855678 15.789335 9.556290 11.125792 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961040 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078990 6.374929 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254752 9.968648 4.388116 5.657656 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937868 3.808897 6.070227 4.200050 1.340778 22 C 1.710429 6.002455 10.143825 5.124287 5.859810 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128795 5.189850 6.622863 25 C 7.053731 5.364570 6.576724 4.013808 2.088021 26 C 4.698071 8.708942 12.423357 6.535644 7.699209 27 C 4.973002 8.083973 11.083467 4.944711 6.771788 28 C 6.072588 9.988691 13.530158 7.465368 8.733265 29 C 6.289889 9.446844 12.305427 6.114124 7.924287 30 C 6.761257 10.325255 13.481424 7.288095 8.838245 31 C 8.185532 11.716885 14.742037 8.515692 10.081108 32 H 2.767224 2.329098 6.072287 3.303053 4.099015 33 H 3.256715 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939820 6.928048 2.532642 5.191265 36 H 4.786746 3.886283 5.438060 3.107204 5.164712 37 H 3.830535 4.584626 7.059773 3.847752 5.932864 38 H 5.192025 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846039 40 H 6.933695 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441590 42 H 5.843720 3.436313 6.098994 4.874896 2.130430 43 H 2.445228 6.812803 11.103296 6.168664 6.683608 44 H 7.988077 6.365393 7.067431 4.607547 3.129264 45 H 4.428415 8.666786 12.651798 7.013068 7.895196 46 H 4.905287 7.481553 10.171303 4.051934 6.173051 47 H 6.770905 10.836238 14.517117 8.492512 9.609358 48 H 7.114108 9.936743 12.434226 6.290344 8.272141 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966890 2.252643 0.000000 9 N 7.608832 10.738291 12.739408 0.000000 10 C 3.231794 2.969041 4.488289 10.393221 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589135 2.425797 3.605261 10.456587 1.545803 13 C 4.669997 3.409156 4.386778 11.831896 1.533403 14 C 3.018418 5.376602 7.010245 10.085085 2.550135 15 C 1.298477 4.884391 6.488904 8.867919 2.553644 16 C 5.520076 4.296377 4.661410 12.930999 2.574527 17 C 5.495851 3.687967 4.700328 12.223314 2.546930 18 C 1.376571 5.989044 7.757355 6.861708 4.436283 19 C 6.849443 5.215233 5.204195 14.225843 3.864169 20 C 6.830502 4.712961 5.236660 13.575004 3.842030 21 C 6.061154 2.196960 1.323656 12.320740 3.595121 22 C 2.314019 6.459336 7.932030 7.769449 4.804763 23 C 7.391511 5.363711 5.451026 14.495587 4.329254 24 C 2.453373 6.717371 8.618573 5.392281 5.550725 25 C 6.404667 1.322755 1.352588 11.785538 4.116895 26 C 3.743709 7.842117 9.627318 4.830638 6.819124 27 C 2.828655 6.601382 8.684958 4.831126 5.640388 28 C 4.877712 8.717939 10.571787 3.509255 7.924681 29 C 4.213764 7.615873 9.717662 3.509376 6.931855 30 C 5.070245 8.620698 10.617567 2.590961 7.978375 31 C 6.464512 9.759811 11.764004 1.162684 9.297844 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975677 2.731236 4.161859 9.485911 2.159913 34 H 4.070056 3.300896 3.916529 11.136644 2.193617 35 H 2.788834 5.287867 7.162272 9.302663 2.829140 36 H 4.056952 5.499278 6.959496 11.051022 2.764578 37 H 3.249718 6.381140 7.969547 10.118014 3.498893 38 H 3.790141 1.920709 4.050613 9.743688 1.932024 39 H 5.269197 3.536692 4.938846 11.522506 2.709380 40 H 7.581393 6.052060 5.759784 15.064882 4.726809 41 H 7.572043 5.288363 5.822236 13.983816 4.712078 42 H 6.412307 3.226026 2.152757 12.924666 4.004453 43 H 3.358086 7.318111 8.674033 7.740842 5.823873 44 H 7.107210 2.102387 2.149581 11.951667 4.950637 45 H 4.108536 8.202043 9.821763 5.631443 7.093179 46 H 2.446979 5.922954 8.084805 5.650215 4.884244 47 H 5.844445 9.635572 11.407883 3.492276 8.893199 48 H 4.842406 7.804124 9.969378 3.492706 7.274599 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812301 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400231 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431819 22 C 3.910831 4.571913 6.187087 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526271 24 C 4.938688 5.581595 7.045895 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679859 8.326090 6.620468 4.728341 27 C 5.219296 5.885473 7.081129 5.345124 4.121074 28 C 7.360711 7.820478 9.434406 7.690340 5.975667 29 C 6.581722 7.151267 8.351131 6.619102 5.506201 30 C 7.542750 8.031665 9.450551 7.694312 6.305569 31 C 8.916925 9.357403 10.751289 8.998541 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629556 5.707342 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920046 6.387469 5.616458 43 H 4.944737 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818370 8.580518 6.945470 4.859429 46 H 4.566113 5.328956 6.253277 4.559616 3.714015 47 H 8.300353 8.701530 10.409950 8.675435 6.872127 48 H 7.044677 7.611733 8.613060 6.933262 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286142 6.827742 4.503043 4.967811 22 C 6.654629 7.289122 1.372965 8.007830 8.555965 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797894 1.469648 9.267843 9.165725 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117094 9.143452 2.509658 10.483529 10.510188 27 C 8.136404 7.597787 2.481219 9.433187 8.964650 28 C 10.316841 10.141705 3.778426 11.674834 11.520458 29 C 9.457595 8.766786 3.760660 10.737425 10.123239 30 C 10.474940 9.978202 4.270776 11.795608 11.350212 31 C 11.821727 11.197365 5.699034 13.127680 12.559280 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891523 4.123423 4.789262 4.167404 5.117063 35 H 4.547010 3.839367 4.089928 5.565107 4.988116 36 H 3.345352 3.003215 5.342259 4.126977 3.842812 37 H 4.526218 4.631123 4.294151 5.487941 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678401 4.781840 7.101109 4.363324 5.343295 43 H 7.573200 8.328465 2.219827 8.915726 9.582053 44 H 5.764070 4.861777 7.957789 6.324345 5.492402 45 H 9.227910 9.524066 2.744105 10.599309 10.867119 46 H 7.388448 6.654095 2.669063 8.637362 8.005653 47 H 11.240168 11.164335 4.653813 12.608153 12.542956 48 H 9.807948 8.861093 4.628225 11.031364 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831948 2.536957 9.801344 0.000000 25 C 2.089372 7.653757 5.590005 7.959519 0.000000 26 C 8.831350 3.022846 11.093193 1.402964 9.029165 27 C 8.055394 3.775693 9.774212 1.402382 7.837877 28 C 9.883805 4.406271 12.200367 2.424425 9.869614 29 C 9.194309 4.956927 11.009062 2.425332 8.787793 30 C 10.053211 5.215040 12.167420 2.801321 9.763636 31 C 11.285975 6.619654 13.438936 4.229597 10.848315 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200707 3.813814 6.125282 4.665755 3.870579 34 H 2.644134 4.597198 5.107105 6.059886 4.134403 35 H 6.395688 4.867236 5.722398 4.890388 6.516176 36 H 6.130335 5.780776 4.311373 6.390272 6.561046 37 H 6.992464 4.639006 5.928883 5.348569 7.579847 38 H 3.676107 5.656103 5.115234 5.628943 3.138568 39 H 4.673291 7.271877 3.372147 7.420733 4.257631 40 H 5.014881 8.509360 2.162193 9.983303 6.292918 41 H 5.752472 9.428398 2.144692 9.837588 5.504522 42 H 1.081204 6.933263 5.138548 8.219851 3.149161 43 H 7.602227 1.080621 9.816619 2.946992 8.460019 44 H 3.135160 8.472849 6.176516 8.523581 1.081474 45 H 8.938690 2.724625 11.328459 2.165072 9.361428 46 H 7.495517 4.041941 8.879649 2.146511 7.179525 47 H 10.709648 5.065160 13.184776 3.407462 10.753412 48 H 9.557922 5.899373 11.170677 3.408667 8.934298 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516193 8.389081 33 H 5.701865 5.033339 6.817895 6.267593 7.067050 34 H 7.053696 6.561762 8.284132 7.868319 8.649481 35 H 6.246470 4.652223 7.182048 5.841656 7.013056 36 H 7.700595 6.336364 8.755508 7.577679 8.706253 37 H 6.539030 5.498991 7.627081 6.752626 7.724400 38 H 6.922297 5.333528 7.787588 6.409680 7.568136 39 H 8.795608 7.042546 9.686067 8.119199 9.389373 40 H 11.140716 10.255911 12.380696 11.587585 12.590586 41 H 11.208399 9.504672 12.145446 10.585490 11.866439 42 H 9.152767 8.599555 10.284843 9.794148 10.582114 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590771 8.255375 10.319896 9.086118 10.091699 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387743 3.255226 0.000000 34 H 10.014024 2.600323 1.779291 0.000000 35 H 8.253202 3.058780 4.263548 4.742529 0.000000 36 H 9.983777 2.497023 4.715378 4.521863 1.776177 37 H 9.030433 2.473889 4.856453 4.871169 1.774211 38 H 8.739431 4.031682 2.596255 3.461022 3.486425 39 H 10.539917 4.317400 4.524858 4.582935 3.537712 40 H 13.949310 4.492492 6.144176 4.647853 6.435119 41 H 13.012471 5.803936 6.595762 6.117199 5.550285 42 H 11.860670 4.892954 3.583635 2.543196 6.828782 43 H 6.630068 5.142330 4.653325 5.377852 5.923690 44 H 11.080740 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852226 7.031701 6.730761 46 H 4.595074 5.568999 4.604022 6.095427 3.760350 47 H 2.674790 8.952425 7.677631 9.100708 8.212690 48 H 2.674674 8.044444 6.794684 8.420458 6.039872 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929338 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394265 7.166111 4.506690 5.344261 4.655064 43 H 6.816024 5.599299 6.650641 8.332473 9.349276 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028973 6.785771 7.414447 9.288281 11.167945 46 H 5.482106 4.845293 4.479030 6.044125 9.511444 47 H 9.751576 8.559801 8.797366 10.735293 13.276245 48 H 7.808045 7.138959 6.533429 8.108704 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473609 7.597073 0.000000 44 H 5.766182 4.166474 9.281409 0.000000 45 H 11.638137 9.138439 2.245583 10.004316 0.000000 46 H 8.497684 8.098992 4.796306 7.573962 4.297090 47 H 13.190341 11.064132 4.696868 11.209058 2.451697 48 H 10.539266 10.243509 6.345035 9.119213 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638333399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2628 181. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 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 0.000000454 -0.000002906 -0.000001951 2 9 0.000000278 -0.000002221 -0.000000784 3 9 -0.000000142 0.000001184 -0.000000233 4 8 -0.000000172 0.000001383 0.000000562 5 7 0.000000052 -0.000001039 0.000002642 6 7 0.000000067 -0.000000202 -0.000001262 7 7 -0.000000285 0.000000266 0.000003551 8 7 -0.000000140 -0.000001032 0.000004743 9 7 -0.000000286 0.000002464 0.000000015 10 6 -0.000000025 0.000000050 0.000000066 11 6 0.000000159 -0.000000388 -0.000001537 12 6 0.000000067 -0.000001258 0.000001201 13 6 -0.000000046 0.000000328 -0.000000005 14 6 0.000000031 0.000001013 -0.000002646 15 6 0.000000176 -0.000000969 -0.000001540 16 6 0.000000137 -0.000000815 -0.000000335 17 6 -0.000000225 0.000001783 0.000000297 18 6 0.000000216 -0.000001050 -0.000001324 19 6 0.000000101 -0.000000548 -0.000000475 20 6 -0.000000262 0.000002092 0.000000234 21 6 0.000000028 -0.000001867 0.000003537 22 6 0.000000399 -0.000002561 -0.000001716 23 6 -0.000000076 0.000000922 -0.000000179 24 6 0.000000089 -0.000000336 -0.000001039 25 6 -0.000000298 0.000000147 0.000004801 26 6 0.000000197 -0.000001161 -0.000001154 27 6 -0.000000100 0.000001255 -0.000000687 28 6 0.000000098 -0.000000453 -0.000000886 29 6 -0.000000194 0.000001975 -0.000000410 30 6 -0.000000096 0.000001112 -0.000000492 31 6 -0.000000199 0.000001858 -0.000000224 32 1 0.000000261 -0.000001286 -0.000002002 33 1 0.000000089 -0.000001415 0.000001341 34 1 0.000000223 -0.000002387 0.000000810 35 1 -0.000000091 0.000001933 -0.000002270 36 1 -0.000000018 0.000001443 -0.000002713 37 1 0.000000134 0.000000680 -0.000003817 38 1 -0.000000258 0.000001385 0.000001684 39 1 -0.000000342 0.000002687 0.000000602 40 1 0.000000206 -0.000001468 -0.000000794 41 1 -0.000000394 0.000003223 0.000000491 42 1 0.000000136 -0.000002928 0.000003190 43 1 0.000000500 -0.000003489 -0.000001828 44 1 -0.000000433 0.000001018 0.000005652 45 1 0.000000355 -0.000002373 -0.000001432 46 1 -0.000000188 0.000001881 -0.000000618 47 1 0.000000175 -0.000001104 -0.000000946 48 1 -0.000000362 0.000003176 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001528 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 0.000000019 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 58 DE= 4.68D-11 DEPred=-1.97D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00175 0.00280 0.00313 0.00502 Eigenvalues --- 0.00538 0.01015 0.01230 0.01414 0.01503 Eigenvalues --- 0.01806 0.01866 0.01902 0.01990 0.02069 Eigenvalues --- 0.02098 0.02138 0.02162 0.02164 0.02180 Eigenvalues --- 0.02196 0.02205 0.02210 0.02220 0.02239 Eigenvalues --- 0.02260 0.02269 0.02278 0.02306 0.02473 Eigenvalues --- 0.02519 0.02910 0.03284 0.03911 0.04583 Eigenvalues --- 0.04869 0.05012 0.05351 0.05595 0.05673 Eigenvalues --- 0.05715 0.05795 0.05961 0.06520 0.07108 Eigenvalues --- 0.07355 0.08356 0.08868 0.09311 0.12327 Eigenvalues --- 0.13311 0.14398 0.15033 0.15104 0.15470 Eigenvalues --- 0.15958 0.15988 0.16005 0.16011 0.16019 Eigenvalues --- 0.16034 0.16085 0.16148 0.16365 0.16753 Eigenvalues --- 0.18466 0.18920 0.19781 0.21383 0.21906 Eigenvalues --- 0.22004 0.22457 0.22720 0.23418 0.23513 Eigenvalues --- 0.24025 0.24321 0.24604 0.24705 0.24978 Eigenvalues --- 0.25168 0.25477 0.25930 0.26760 0.27068 Eigenvalues --- 0.27870 0.28400 0.29680 0.30228 0.31261 Eigenvalues --- 0.32477 0.33029 0.33795 0.34428 0.34452 Eigenvalues --- 0.34503 0.34550 0.34779 0.35069 0.35261 Eigenvalues --- 0.35290 0.35405 0.35435 0.35490 0.35539 Eigenvalues --- 0.35626 0.35652 0.35856 0.36057 0.36280 Eigenvalues --- 0.37121 0.41002 0.41865 0.42607 0.42700 Eigenvalues --- 0.43338 0.43673 0.44188 0.45302 0.46111 Eigenvalues --- 0.46350 0.46570 0.47370 0.47665 0.47772 Eigenvalues --- 0.48229 0.48985 0.49357 0.51206 0.52243 Eigenvalues --- 0.53253 0.54529 0.55702 0.56998 0.61106 Eigenvalues --- 0.63630 0.64742 1.26830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.41717016D-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: 0.58611 0.41389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 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D115 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.561593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699199 2.560512 2 9 0 -3.564200 -1.141132 1.726120 3 9 0 -6.997827 -1.095857 -1.446821 4 8 0 -0.865135 0.299097 -1.248623 5 7 0 -2.138679 2.031013 0.744895 6 7 0 1.551830 -1.018686 0.226079 7 7 0 -1.836900 2.740393 -0.362836 8 7 0 -3.519349 3.728121 0.763290 9 7 0 8.662028 0.908794 -1.677660 10 6 0 -1.555350 -0.206458 -0.134780 11 6 0 -0.883256 -1.559376 0.254231 12 6 0 -1.436219 0.798078 1.034075 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800262 -2.502913 -0.946767 15 6 0 0.480488 -1.380399 0.864382 16 6 0 -3.962136 -0.902166 0.458142 17 6 0 -3.507677 -0.230948 -1.770222 18 6 0 2.651606 -0.963628 1.052159 19 6 0 -5.296487 -1.126412 0.164186 20 6 0 -4.838471 -0.441994 -2.116403 21 6 0 -3.143242 2.630368 1.400116 22 6 0 2.402605 -1.301819 2.359316 23 6 0 -5.711752 -0.886719 -1.136785 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694755 3.745798 -0.308730 26 6 0 5.110007 -0.509832 1.272884 27 6 0 4.036715 -0.229521 -0.871121 28 6 0 6.322522 -0.131808 0.722076 29 6 0 5.244357 0.149990 -1.433813 30 6 0 6.396692 0.200984 -0.638266 31 6 0 7.645461 0.591195 -1.211229 32 1 0 -1.524014 -2.012516 1.016875 33 1 0 -0.379403 1.029942 1.189488 34 1 0 -1.852701 0.390283 1.955062 35 1 0 -0.145847 -2.084464 -1.712889 36 1 0 -1.791231 -2.664033 -1.378797 37 1 0 -0.399247 -3.470730 -0.634983 38 1 0 -1.068407 1.252697 -1.303741 39 1 0 -2.801787 0.108814 -2.519679 40 1 0 -5.983363 -1.475464 0.925904 41 1 0 -5.196849 -0.267905 -3.124661 42 1 0 -3.555720 2.243197 2.321507 43 1 0 3.085090 -1.341511 3.196204 44 1 0 -2.716503 4.514510 -1.069121 45 1 0 5.073559 -0.764668 2.326784 46 1 0 3.139898 -0.270803 -1.478743 47 1 0 7.214251 -0.092822 1.338414 48 1 0 5.301325 0.407650 -2.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055916 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712128 3.122982 4.815568 7 N 5.912203 4.734293 6.521273 2.772881 1.349577 8 N 7.136056 4.963736 6.344695 4.780256 2.187867 9 N 9.345860 12.855681 15.789331 9.556287 11.125799 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653923 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078986 6.374926 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254756 9.968648 4.388113 5.657660 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937867 3.808897 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124283 5.859811 23 C 7.489975 3.587887 1.339347 4.990828 4.982041 24 C 3.975775 7.636036 11.128794 5.189848 6.622870 25 C 7.053727 5.364571 6.576724 4.013808 2.088021 26 C 4.698072 8.708951 12.423360 6.535647 7.699228 27 C 4.973002 8.083972 11.083460 4.944702 6.771781 28 C 6.072588 9.988699 13.530159 7.465370 8.733284 29 C 6.289889 9.446843 12.305421 6.114117 7.924282 30 C 6.761257 10.325259 13.481421 7.288093 8.838252 31 C 8.185532 11.716888 14.742033 8.515690 10.081116 32 H 2.767224 2.329097 6.072289 3.303053 4.099014 33 H 3.256710 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939817 6.928043 2.532644 5.191265 36 H 4.786748 3.886278 5.438056 3.107208 5.164711 37 H 3.830537 4.584623 7.059771 3.847753 5.932864 38 H 5.192020 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324309 3.846038 40 H 6.933699 2.569917 2.608268 5.837285 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843721 3.436311 6.098989 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168659 6.683607 44 H 7.988073 6.365394 7.067432 4.607547 3.129264 45 H 4.428416 8.666799 12.651804 7.013075 7.895226 46 H 4.905286 7.481547 10.171293 4.051917 6.173030 47 H 6.770905 10.836248 14.517120 8.492517 9.609383 48 H 7.114108 9.936739 12.434215 6.290332 8.272127 6 7 8 9 10 6 N 0.000000 7 N 5.095192 0.000000 8 N 6.966895 2.252643 0.000000 9 N 7.608831 10.738296 12.739418 0.000000 10 C 3.231795 2.969041 4.488288 10.393222 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589140 2.425797 3.605261 10.456594 1.545803 13 C 4.669997 3.409157 4.386776 11.831894 1.533403 14 C 3.018416 5.376603 7.010244 10.085082 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296379 4.661409 12.930999 2.574527 17 C 5.495850 3.687967 4.700324 12.223310 2.546930 18 C 1.376571 5.989046 7.757361 6.861708 4.436283 19 C 6.849444 5.215235 5.204194 14.225842 3.864169 20 C 6.830501 4.712962 5.236657 13.574999 3.842030 21 C 6.061160 2.196960 1.323656 12.320751 3.595120 22 C 2.314019 6.459333 7.932032 7.769449 4.804762 23 C 7.391511 5.363712 5.451024 14.495583 4.329254 24 C 2.453373 6.717375 8.618580 5.392281 5.550726 25 C 6.404671 1.322755 1.352588 11.785545 4.116895 26 C 3.743709 7.842134 9.627342 4.830638 6.819130 27 C 2.828654 6.601371 8.684949 4.831126 5.640383 28 C 4.877712 8.717955 10.571811 3.509255 7.924686 29 C 4.213763 7.615864 9.717656 3.509375 6.931851 30 C 5.070245 8.620702 10.617577 2.590961 7.978376 31 C 6.464512 9.759815 11.764014 1.162684 9.297845 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975684 2.731236 4.161860 9.485920 2.159913 34 H 4.070062 3.300896 3.916529 11.136653 2.193617 35 H 2.788832 5.287868 7.162271 9.302660 2.829140 36 H 4.056950 5.499280 6.959494 11.051019 2.764578 37 H 3.249715 6.381141 7.969546 10.118008 3.498893 38 H 3.790141 1.920709 4.050612 9.743687 1.932024 39 H 5.269195 3.536692 4.938842 11.522500 2.709380 40 H 7.581394 6.052062 5.759783 15.064883 4.726809 41 H 7.572041 5.288364 5.822232 13.983809 4.712078 42 H 6.412314 3.226026 2.152757 12.924679 4.004452 43 H 3.358086 7.318107 8.674033 7.740843 5.823872 44 H 7.107212 2.102387 2.149581 11.951672 4.950636 45 H 4.108536 8.202070 9.821800 5.631443 7.093190 46 H 2.446979 5.922927 8.084781 5.650215 4.884233 47 H 5.844445 9.635596 11.407916 3.492276 8.893207 48 H 4.842405 7.804105 9.969360 3.492705 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486719 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111300 5.431821 22 C 3.910831 4.571914 6.187088 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938687 5.581601 7.045895 5.325876 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679875 8.326095 6.620461 4.728341 27 C 5.219295 5.885469 7.081124 5.345127 4.121074 28 C 7.360711 7.820492 9.434410 7.690334 5.975667 29 C 6.581722 7.151265 8.351126 6.619103 5.506201 30 C 7.542749 8.031672 9.450550 7.694309 6.305569 31 C 8.916924 9.357410 10.751288 8.998538 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130448 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616461 43 H 4.944738 5.449301 7.188719 5.797329 3.496120 44 H 6.481060 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818393 8.580527 6.945460 4.859429 46 H 4.566112 5.328941 6.253266 4.559624 3.714014 47 H 8.300352 8.701550 10.409956 8.675426 6.872127 48 H 7.044676 7.611724 8.613051 6.933267 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286139 6.827748 4.503042 4.967808 22 C 6.654631 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797892 1.469647 9.267844 9.165723 25 C 4.878311 4.314083 7.253570 5.543563 5.039921 26 C 9.117100 9.143454 2.509658 10.483535 10.510190 27 C 8.136401 7.597779 2.481219 9.433183 8.964642 28 C 10.316846 10.141706 3.778426 11.674839 11.520458 29 C 9.457592 8.766778 3.760659 10.737421 10.123231 30 C 10.474941 9.978198 4.270776 11.795608 11.350208 31 C 11.821728 11.197361 5.699034 13.127680 12.559275 32 H 2.736695 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630454 5.466153 5.742718 34 H 2.891523 4.123423 4.789268 4.167404 5.117063 35 H 4.547007 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003216 5.342258 4.126972 3.842811 37 H 4.526216 4.631123 4.294148 5.487938 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781835 7.101118 4.363320 5.343290 43 H 7.573203 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957790 6.324347 5.492401 45 H 9.227921 9.524072 2.744105 10.599319 10.867124 46 H 7.388439 6.654082 2.669063 8.637354 8.005641 47 H 11.240176 11.164339 4.653813 12.608160 12.542959 48 H 9.807941 8.861082 4.628224 11.031356 10.182044 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831957 2.536957 9.801343 0.000000 25 C 2.089372 7.653756 5.590005 7.959524 0.000000 26 C 8.831374 3.022846 11.093197 1.402964 9.029186 27 C 8.055388 3.775693 9.774205 1.402382 7.837865 28 C 9.883828 4.406271 12.200369 2.424425 9.869634 29 C 9.194305 4.956927 11.009056 2.425332 8.787784 30 C 10.053221 5.215040 12.167417 2.801321 9.763642 31 C 11.285985 6.619655 13.438933 4.229597 10.848322 32 H 4.932052 4.210176 4.841778 5.685542 6.023789 33 H 3.200708 3.813814 6.125282 4.665763 3.870579 34 H 2.644134 4.597201 5.107105 6.059894 4.134403 35 H 6.395687 4.867236 5.722394 4.890386 6.516176 36 H 6.130332 5.780776 4.311369 6.390270 6.561046 37 H 6.992463 4.639006 5.928881 5.348565 7.579846 38 H 3.676106 5.656099 5.115235 5.628942 3.138567 39 H 4.673287 7.271875 3.372147 7.420730 4.257629 40 H 5.014880 8.509364 2.162193 9.983305 6.292920 41 H 5.752468 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933268 5.138543 8.219861 3.149161 43 H 7.602228 1.080621 9.816621 2.946992 8.460016 44 H 3.135160 8.472846 6.176516 8.523584 1.081474 45 H 8.938725 2.724626 11.328466 2.165072 9.361460 46 H 7.495497 4.041941 8.879639 2.146511 7.179498 47 H 10.709680 5.065161 13.184781 3.407462 10.753441 48 H 9.557908 5.899373 11.170667 3.408667 8.934278 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701884 5.033335 6.817913 6.267592 7.067059 34 H 7.053714 6.561760 8.284148 7.868319 8.649490 35 H 6.246463 4.652226 7.182041 5.841658 7.013053 36 H 7.700589 6.336366 8.755502 7.577681 8.706250 37 H 6.539017 5.498996 7.627069 6.752629 7.724395 38 H 6.922305 5.333517 7.787594 6.409670 7.568135 39 H 8.795609 7.042537 9.686067 8.119189 9.389368 40 H 11.140722 10.255907 12.380701 11.587582 12.590587 41 H 11.208399 9.504664 12.145445 10.585480 11.866433 42 H 9.152792 8.599552 10.284868 9.794147 10.582127 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590791 8.255362 10.319915 9.086107 10.091703 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387752 3.255224 0.000000 34 H 10.014033 2.600321 1.779291 0.000000 35 H 8.253199 3.058780 4.263551 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521862 1.776177 37 H 9.030428 2.473889 4.856454 4.871169 1.774211 38 H 8.739430 4.031682 2.596255 3.461022 3.486426 39 H 10.539911 4.317402 4.524858 4.582935 3.537711 40 H 13.949310 4.492492 6.144177 4.647853 6.435115 41 H 13.012464 5.803939 6.595762 6.117198 5.550281 42 H 11.860683 4.892952 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653322 5.377855 5.923691 44 H 11.080745 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852253 7.031726 6.730752 46 H 4.595074 5.568999 4.604006 6.095416 3.760360 47 H 2.674790 8.952424 7.677654 9.100729 8.212681 48 H 2.674674 8.044444 6.794677 8.420453 6.039877 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394261 7.166109 4.506689 5.344257 4.655061 43 H 6.816024 5.599301 6.650636 8.332471 9.349280 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028964 6.785753 7.414461 9.288286 11.167955 46 H 5.482113 4.845308 4.479008 6.044111 9.511436 47 H 9.751567 8.559785 8.797377 10.735295 13.276253 48 H 7.808049 7.138968 6.533413 8.108690 11.938670 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766181 4.166474 9.281404 0.000000 45 H 11.638141 9.138476 2.245584 10.004348 0.000000 46 H 8.497671 8.098975 4.796305 7.573932 4.297090 47 H 13.190342 11.064165 4.696869 11.209087 2.451696 48 H 10.539252 10.243499 6.345035 9.119189 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638261623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3378 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000416 -0.000002917 -0.000001913 2 9 0.000000302 -0.000002233 -0.000000712 3 9 -0.000000095 0.000001190 -0.000000220 4 8 -0.000000231 0.000001326 0.000000561 5 7 -0.000000029 -0.000001044 0.000002751 6 7 0.000000093 -0.000000158 -0.000001229 7 7 -0.000000205 0.000000269 0.000003465 8 7 -0.000000105 -0.000001165 0.000004859 9 7 -0.000000324 0.000002448 0.000000032 10 6 0.000000021 0.000000023 0.000000078 11 6 0.000000122 -0.000000374 -0.000001581 12 6 0.000000070 -0.000001292 0.000001215 13 6 -0.000000038 0.000000334 -0.000000015 14 6 0.000000030 0.000000996 -0.000002653 15 6 0.000000239 -0.000000970 -0.000001560 16 6 0.000000109 -0.000000796 -0.000000429 17 6 -0.000000219 0.000001776 0.000000310 18 6 0.000000182 -0.000001060 -0.000001375 19 6 0.000000113 -0.000000545 -0.000000480 20 6 -0.000000247 0.000002093 0.000000244 21 6 -0.000000016 -0.000001783 0.000003533 22 6 0.000000405 -0.000002573 -0.000001707 23 6 -0.000000132 0.000000917 -0.000000174 24 6 0.000000119 -0.000000331 -0.000001059 25 6 -0.000000331 0.000000200 0.000004765 26 6 0.000000128 -0.000001150 -0.000001160 27 6 -0.000000122 0.000001214 -0.000000667 28 6 0.000000085 -0.000000465 -0.000000776 29 6 -0.000000304 0.000001935 -0.000000443 30 6 -0.000000160 0.000001106 -0.000000473 31 6 0.000000009 0.000001920 -0.000000313 32 1 0.000000253 -0.000001289 -0.000001997 33 1 0.000000081 -0.000001401 0.000001332 34 1 0.000000225 -0.000002380 0.000000805 35 1 -0.000000091 0.000001943 -0.000002259 36 1 -0.000000010 0.000001446 -0.000002707 37 1 0.000000135 0.000000684 -0.000003818 38 1 -0.000000251 0.000001407 0.000001684 39 1 -0.000000329 0.000002688 0.000000602 40 1 0.000000214 -0.000001466 -0.000000798 41 1 -0.000000400 0.000003227 0.000000483 42 1 0.000000167 -0.000002901 0.000003130 43 1 0.000000506 -0.000003491 -0.000001839 44 1 -0.000000433 0.000001027 0.000005636 45 1 0.000000354 -0.000002342 -0.000001439 46 1 -0.000000168 0.000001866 -0.000000605 47 1 0.000000202 -0.000001068 -0.000000945 48 1 -0.000000337 0.000003163 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001527 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 0.000000024 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 59 DE= -5.91D-12 DEPred=-4.56D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00169 0.00280 0.00310 0.00503 Eigenvalues --- 0.00536 0.01015 0.01227 0.01424 0.01504 Eigenvalues --- 0.01806 0.01867 0.01905 0.01994 0.02067 Eigenvalues --- 0.02095 0.02138 0.02162 0.02165 0.02181 Eigenvalues --- 0.02197 0.02205 0.02211 0.02220 0.02239 Eigenvalues --- 0.02261 0.02269 0.02278 0.02307 0.02473 Eigenvalues --- 0.02519 0.02906 0.03295 0.03915 0.04521 Eigenvalues --- 0.04870 0.05015 0.05362 0.05596 0.05675 Eigenvalues --- 0.05723 0.05792 0.05960 0.06533 0.07110 Eigenvalues --- 0.07366 0.08357 0.08872 0.09314 0.12335 Eigenvalues --- 0.13272 0.14362 0.14989 0.15198 0.15448 Eigenvalues --- 0.15958 0.15987 0.16005 0.16011 0.16019 Eigenvalues --- 0.16033 0.16092 0.16147 0.16347 0.16763 Eigenvalues --- 0.18482 0.18995 0.19845 0.21390 0.21941 Eigenvalues --- 0.21961 0.22457 0.22720 0.23420 0.23497 Eigenvalues --- 0.24031 0.24317 0.24601 0.24699 0.24978 Eigenvalues --- 0.25173 0.25475 0.25935 0.26792 0.27087 Eigenvalues --- 0.27861 0.28408 0.29682 0.30199 0.31301 Eigenvalues --- 0.32499 0.33000 0.33805 0.34429 0.34452 Eigenvalues --- 0.34501 0.34551 0.34777 0.35070 0.35264 Eigenvalues --- 0.35298 0.35405 0.35437 0.35492 0.35546 Eigenvalues --- 0.35632 0.35656 0.35859 0.36054 0.36282 Eigenvalues --- 0.37118 0.41048 0.41873 0.42607 0.42664 Eigenvalues --- 0.43331 0.43751 0.44188 0.45306 0.46049 Eigenvalues --- 0.46337 0.46573 0.47374 0.47664 0.47773 Eigenvalues --- 0.48234 0.49011 0.49331 0.51248 0.52220 Eigenvalues --- 0.53247 0.54542 0.55681 0.57006 0.61105 Eigenvalues --- 0.63650 0.64723 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.75340485D-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: 0.47547 0.52453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 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0.00000 1.92677 A55 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 -0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 0.00000 2.08571 A65 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 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D43 1.13311 -0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 -0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 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0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12421 -0.00000 -0.00001 -0.00000 -0.00001 -3.12422 D90 0.01756 -0.00000 -0.00001 -0.00000 -0.00001 0.01755 D91 0.01577 -0.00000 -0.00001 -0.00000 -0.00001 0.01575 D92 -3.12564 -0.00000 -0.00001 -0.00000 -0.00001 -3.12566 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.279416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699213 2.560507 2 9 0 -3.564197 -1.141129 1.726122 3 9 0 -6.997831 -1.095850 -1.446812 4 8 0 -0.865137 0.299093 -1.248628 5 7 0 -2.138673 2.031012 0.744893 6 7 0 1.551828 -1.018687 0.226077 7 7 0 -1.836896 2.740391 -0.362840 8 7 0 -3.519338 3.728124 0.763291 9 7 0 8.662025 0.908808 -1.677652 10 6 0 -1.555350 -0.206460 -0.134783 11 6 0 -0.883257 -1.559379 0.254227 12 6 0 -1.436215 0.798076 1.034072 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800264 -2.502916 -0.946772 15 6 0 0.480486 -1.380404 0.864379 16 6 0 -3.962136 -0.902164 0.458145 17 6 0 -3.507681 -0.230949 -1.770221 18 6 0 2.651605 -0.963633 1.052157 19 6 0 -5.296488 -1.126407 0.164191 20 6 0 -4.838475 -0.441992 -2.116399 21 6 0 -3.143232 2.630370 1.400116 22 6 0 2.402604 -1.301831 2.359312 23 6 0 -5.711755 -0.886714 -1.136780 24 6 0 3.948688 -0.565170 0.487653 25 6 0 -2.694748 3.745798 -0.308731 26 6 0 5.110002 -0.509821 1.272888 27 6 0 4.036716 -0.229530 -0.871123 28 6 0 6.322517 -0.131793 0.722082 29 6 0 5.244358 0.149985 -1.433813 30 6 0 6.396690 0.200991 -0.638261 31 6 0 7.645459 0.591206 -1.211223 32 1 0 -1.524016 -2.012519 1.016871 33 1 0 -0.379398 1.029938 1.189482 34 1 0 -1.852696 0.390282 1.955059 35 1 0 -0.145848 -2.084467 -1.712893 36 1 0 -1.791233 -2.664034 -1.378802 37 1 0 -0.399251 -3.470734 -0.634988 38 1 0 -1.068407 1.252693 -1.303746 39 1 0 -2.801791 0.108811 -2.519679 40 1 0 -5.983363 -1.475457 0.925911 41 1 0 -5.196855 -0.267903 -3.124656 42 1 0 -3.555708 2.243201 2.321509 43 1 0 3.085090 -1.341529 3.196199 44 1 0 -2.716497 4.514509 -1.069123 45 1 0 5.073552 -0.764649 2.326790 46 1 0 3.139901 -0.270821 -1.478747 47 1 0 7.214244 -0.092797 1.338423 48 1 0 5.301328 0.407638 -2.486069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595133 4.267119 6.292463 0.000000 5 N 5.055921 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712129 3.122982 4.815562 7 N 5.912209 4.734293 6.521272 2.772881 1.349577 8 N 7.136061 4.963736 6.344698 4.780257 2.187867 9 N 9.345860 12.855677 15.789333 9.556287 11.125787 10 C 3.848769 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653928 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417631 2.906574 14 C 3.918411 4.078989 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254752 9.968648 4.388115 5.657656 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646685 21 C 5.937871 3.808898 6.070227 4.200050 1.340778 22 C 1.710429 6.002456 10.143826 5.124287 5.859812 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128794 5.189849 6.622862 25 C 7.053733 5.364571 6.576725 4.013808 2.088021 26 C 4.698072 8.708944 12.423358 6.535646 7.699214 27 C 4.973002 8.083971 11.083464 4.944706 6.771779 28 C 6.072588 9.988692 13.530158 7.465369 8.733269 29 C 6.289889 9.446841 12.305424 6.114119 7.924277 30 C 6.761257 10.325254 13.481422 7.288093 8.838242 31 C 8.185532 11.716884 14.742035 8.515689 10.081104 32 H 2.767224 2.329098 6.072287 3.303053 4.099015 33 H 3.256717 3.891589 7.434560 2.591227 2.072404 34 H 3.393047 2.308001 6.344583 3.353684 2.058709 35 H 4.383496 4.939820 6.928047 2.532642 5.191265 36 H 4.786746 3.886283 5.438059 3.107204 5.164712 37 H 3.830533 4.584625 7.059773 3.847752 5.932864 38 H 5.192026 4.597766 6.379200 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846039 40 H 6.933696 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441590 42 H 5.843723 3.436313 6.098993 4.874896 2.130430 43 H 2.445228 6.812804 11.103297 6.168664 6.683609 44 H 7.988079 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666790 12.651800 7.013072 7.895208 46 H 4.905286 7.481548 10.171298 4.051924 6.173034 47 H 6.770905 10.836240 14.517118 8.492514 9.609365 48 H 7.114108 9.936739 12.434221 6.290336 8.272126 6 7 8 9 10 6 N 0.000000 7 N 5.095188 0.000000 8 N 6.966889 2.252643 0.000000 9 N 7.608831 10.738285 12.739401 0.000000 10 C 3.231793 2.969041 4.488289 10.393219 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589134 2.425797 3.605261 10.456584 1.545803 13 C 4.669997 3.409157 4.386778 11.831893 1.533403 14 C 3.018418 5.376602 7.010245 10.085086 2.550135 15 C 1.298477 4.884391 6.488904 8.867919 2.553644 16 C 5.520076 4.296378 4.661410 12.930997 2.574527 17 C 5.495850 3.687967 4.700327 12.223311 2.546930 18 C 1.376571 5.989043 7.757355 6.861708 4.436283 19 C 6.849443 5.215234 5.204196 14.225841 3.864169 20 C 6.830502 4.712962 5.236660 13.575001 3.842030 21 C 6.061153 2.196960 1.323656 12.320735 3.595121 22 C 2.314018 6.459336 7.932032 7.769449 4.804763 23 C 7.391511 5.363712 5.451026 14.495585 4.329254 24 C 2.453373 6.717369 8.618571 5.392281 5.550724 25 C 6.404666 1.322755 1.352588 11.785530 4.116895 26 C 3.743709 7.842121 9.627324 4.830638 6.819126 27 C 2.828654 6.601371 8.684946 4.831126 5.640384 28 C 4.877712 8.717942 10.571791 3.509255 7.924682 29 C 4.213764 7.615861 9.717650 3.509376 6.931851 30 C 5.070245 8.620693 10.617563 2.590961 7.978374 31 C 6.464512 9.759805 11.763998 1.162684 9.297842 32 H 3.327743 4.958997 6.082811 10.933894 2.142228 33 H 2.975676 2.731236 4.161859 9.485908 2.159913 34 H 4.070056 3.300896 3.916529 11.136642 2.193617 35 H 2.788834 5.287867 7.162272 9.302664 2.829140 36 H 4.056952 5.499278 6.959496 11.051023 2.764578 37 H 3.249719 6.381140 7.969547 10.118016 3.498893 38 H 3.790140 1.920709 4.050613 9.743683 1.932024 39 H 5.269196 3.536692 4.938845 11.522503 2.709380 40 H 7.581392 6.052061 5.759785 15.064881 4.726809 41 H 7.572042 5.288364 5.822236 13.983813 4.712078 42 H 6.412307 3.226026 2.152757 12.924662 4.004453 43 H 3.358086 7.318112 8.674035 7.740843 5.823874 44 H 7.107208 2.102387 2.149581 11.951658 4.950637 45 H 4.108536 8.202054 9.821777 5.631443 7.093184 46 H 2.446979 5.922934 8.084786 5.650215 4.884236 47 H 5.844445 9.635579 11.407892 3.492276 8.893201 48 H 4.842405 7.804106 9.969359 3.492706 7.274592 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431820 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581594 7.045894 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679864 8.326091 6.620465 4.728341 27 C 5.219296 5.885466 7.081125 5.345127 4.121074 28 C 7.360711 7.820480 9.434407 7.690339 5.975667 29 C 6.581722 7.151260 8.351127 6.619104 5.506201 30 C 7.542749 8.031663 9.450549 7.694312 6.305569 31 C 8.916925 9.357400 10.751287 8.998542 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629556 5.707342 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920045 6.387469 5.616459 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481061 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818379 8.580522 6.945466 4.859429 46 H 4.566113 5.328943 6.253270 4.559622 3.714014 47 H 8.300353 8.701535 10.409952 8.675432 6.872127 48 H 7.044677 7.611722 8.613054 6.933267 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286142 6.827742 4.503043 4.967811 22 C 6.654629 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797893 1.469647 9.267842 9.165725 25 C 4.878311 4.314085 7.253567 5.543563 5.039922 26 C 9.117095 9.143453 2.509658 10.483531 10.510189 27 C 8.136401 7.597783 2.481219 9.433184 8.964646 28 C 10.316842 10.141706 3.778426 11.674835 11.520458 29 C 9.457592 8.766781 3.760659 10.737422 10.123235 30 C 10.474938 9.978199 4.270776 11.795606 11.350210 31 C 11.821726 11.197363 5.699034 13.127679 12.559278 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891523 4.123423 4.789263 4.167404 5.117063 35 H 4.547010 3.839367 4.089928 5.565107 4.988115 36 H 3.345352 3.003215 5.342258 4.126977 3.842812 37 H 4.526218 4.631123 4.294151 5.487940 5.574457 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678400 4.781839 7.101110 4.363324 5.343294 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764071 4.861778 7.957788 6.324346 5.492402 45 H 9.227914 9.524069 2.744105 10.599313 10.867121 46 H 7.388442 6.654088 2.669063 8.637357 8.005648 47 H 11.240170 11.164337 4.653813 12.608155 12.542957 48 H 9.807943 8.861087 4.628225 11.031359 10.182050 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831947 2.536957 9.801343 0.000000 25 C 2.089372 7.653758 5.590005 7.959517 0.000000 26 C 8.831356 3.022846 11.093194 1.402964 9.029171 27 C 8.055384 3.775693 9.774208 1.402382 7.837864 28 C 9.883809 4.406271 12.200368 2.424425 9.869618 29 C 9.194299 4.956927 11.009059 2.425332 8.787780 30 C 10.053207 5.215040 12.167418 2.801321 9.763631 31 C 11.285970 6.619655 13.438934 4.229598 10.848309 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813815 6.125282 4.665754 3.870579 34 H 2.644134 4.597200 5.107105 6.059886 4.134403 35 H 6.395688 4.867235 5.722398 4.890388 6.516176 36 H 6.130334 5.780775 4.311372 6.390272 6.561046 37 H 6.992464 4.639005 5.928883 5.348570 7.579847 38 H 3.676107 5.656104 5.115234 5.628942 3.138568 39 H 4.673290 7.271877 3.372147 7.420732 4.257631 40 H 5.014881 8.509361 2.162193 9.983303 6.292919 41 H 5.752471 9.428399 2.144692 9.837587 5.504523 42 H 1.081204 6.933265 5.138547 8.219850 3.149161 43 H 7.602229 1.080621 9.816620 2.946992 8.460021 44 H 3.135160 8.472850 6.176517 8.523578 1.081474 45 H 8.938703 2.724625 11.328462 2.165072 9.361441 46 H 7.495500 4.041941 8.879644 2.146510 7.179505 47 H 10.709657 5.065160 13.184778 3.407462 10.753420 48 H 9.557906 5.899373 11.170672 3.408667 8.934278 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137208 8.074163 7.516193 8.389081 33 H 5.701870 5.033330 6.817899 6.267585 7.067048 34 H 7.053701 6.561756 8.284135 7.868314 8.649480 35 H 6.246467 4.652226 7.182046 5.841659 7.013056 36 H 7.700593 6.336366 8.755506 7.577682 8.706253 37 H 6.539026 5.498997 7.627078 6.752632 7.724402 38 H 6.922300 5.333520 7.787589 6.409671 7.568132 39 H 8.795609 7.042541 9.686067 8.119194 9.389371 40 H 11.140718 10.255908 12.380697 11.587582 12.590585 41 H 11.208400 9.504669 12.145446 10.585486 11.866436 42 H 9.152773 8.599547 10.284848 9.794139 10.582112 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590777 8.255362 10.319899 9.086104 10.091693 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387740 3.255226 0.000000 34 H 10.014023 2.600323 1.779291 0.000000 35 H 8.253203 3.058780 4.263549 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030435 2.473889 4.856453 4.871169 1.774211 38 H 8.739427 4.031682 2.596255 3.461022 3.486425 39 H 10.539914 4.317400 4.524858 4.582935 3.537712 40 H 13.949309 4.492492 6.144176 4.647853 6.435119 41 H 13.012468 5.803937 6.595762 6.117199 5.550284 42 H 11.860667 4.892955 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653326 5.377855 5.923689 44 H 11.080732 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852236 7.031710 6.730757 46 H 4.595074 5.568999 4.604008 6.095417 3.760357 47 H 2.674790 8.952425 7.677637 9.100714 8.212687 48 H 2.674674 8.044444 6.794673 8.420450 6.039877 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929337 6.131871 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344260 4.655064 43 H 6.816023 5.599298 6.650642 8.332474 9.349277 44 H 7.244549 8.325996 3.662061 4.639134 7.108605 45 H 8.028969 6.785764 7.414454 9.288284 11.167948 46 H 5.482111 4.845304 4.479016 6.044118 9.511439 47 H 9.751573 8.559796 8.797369 10.735294 13.276247 48 H 7.808049 7.138968 6.533416 8.108696 11.938672 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473610 7.597076 0.000000 44 H 5.766183 4.166474 9.281410 0.000000 45 H 11.638139 9.138452 2.245583 10.004329 0.000000 46 H 8.497678 8.098978 4.796305 7.573940 4.297090 47 H 13.190342 11.064141 4.696869 11.209066 2.451697 48 H 10.539260 10.243495 6.345035 9.119191 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638814852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2408 763. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000002900 -0.000001946 2 9 0.000000302 -0.000002231 -0.000000717 3 9 -0.000000128 0.000001186 -0.000000230 4 8 -0.000000176 0.000001358 0.000000568 5 7 -0.000000081 -0.000000962 0.000002718 6 7 0.000000091 -0.000000197 -0.000001289 7 7 -0.000000207 0.000000269 0.000003489 8 7 -0.000000179 -0.000001142 0.000004886 9 7 -0.000000283 0.000002450 0.000000010 10 6 -0.000000022 0.000000033 0.000000089 11 6 0.000000129 -0.000000364 -0.000001567 12 6 0.000000091 -0.000001311 0.000001214 13 6 -0.000000032 0.000000332 -0.000000024 14 6 0.000000033 0.000001020 -0.000002659 15 6 0.000000175 -0.000000987 -0.000001519 16 6 0.000000107 -0.000000797 -0.000000427 17 6 -0.000000213 0.000001784 0.000000316 18 6 0.000000207 -0.000001057 -0.000001323 19 6 0.000000077 -0.000000554 -0.000000495 20 6 -0.000000253 0.000002094 0.000000238 21 6 0.000000023 -0.000001856 0.000003549 22 6 0.000000379 -0.000002568 -0.000001690 23 6 -0.000000089 0.000000909 -0.000000139 24 6 0.000000094 -0.000000319 -0.000001062 25 6 -0.000000243 0.000000142 0.000004727 26 6 0.000000216 -0.000001150 -0.000001145 27 6 -0.000000097 0.000001241 -0.000000691 28 6 0.000000103 -0.000000436 -0.000000889 29 6 -0.000000184 0.000001963 -0.000000408 30 6 -0.000000102 0.000001119 -0.000000497 31 6 -0.000000224 0.000001855 -0.000000208 32 1 0.000000265 -0.000001283 -0.000001998 33 1 0.000000083 -0.000001410 0.000001341 34 1 0.000000233 -0.000002376 0.000000790 35 1 -0.000000099 0.000001927 -0.000002259 36 1 -0.000000012 0.000001443 -0.000002709 37 1 0.000000136 0.000000679 -0.000003816 38 1 -0.000000253 0.000001411 0.000001680 39 1 -0.000000349 0.000002686 0.000000603 40 1 0.000000215 -0.000001468 -0.000000799 41 1 -0.000000398 0.000003227 0.000000480 42 1 0.000000161 -0.000002903 0.000003129 43 1 0.000000498 -0.000003483 -0.000001836 44 1 -0.000000436 0.000001042 0.000005629 45 1 0.000000352 -0.000002368 -0.000001434 46 1 -0.000000182 0.000001879 -0.000000617 47 1 0.000000175 -0.000001100 -0.000000948 48 1 -0.000000358 0.000003169 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000009 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 60 DE= 1.82D-12 DEPred=-3.28D-12 R=-5.55D-01 Trust test=-5.55D-01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00174 0.00281 0.00311 0.00502 Eigenvalues --- 0.00537 0.01016 0.01228 0.01420 0.01504 Eigenvalues --- 0.01807 0.01867 0.01905 0.01991 0.02068 Eigenvalues --- 0.02098 0.02138 0.02162 0.02165 0.02180 Eigenvalues --- 0.02197 0.02205 0.02211 0.02221 0.02239 Eigenvalues --- 0.02261 0.02269 0.02278 0.02307 0.02473 Eigenvalues --- 0.02519 0.02910 0.03299 0.03914 0.04555 Eigenvalues --- 0.04870 0.05017 0.05357 0.05596 0.05673 Eigenvalues --- 0.05720 0.05792 0.05962 0.06540 0.07108 Eigenvalues --- 0.07362 0.08359 0.08878 0.09311 0.12332 Eigenvalues --- 0.13310 0.14410 0.14991 0.15121 0.15455 Eigenvalues --- 0.15958 0.15988 0.16005 0.16012 0.16020 Eigenvalues --- 0.16034 0.16085 0.16152 0.16359 0.16755 Eigenvalues --- 0.18495 0.18940 0.19836 0.21380 0.21902 Eigenvalues --- 0.21987 0.22455 0.22723 0.23417 0.23507 Eigenvalues --- 0.24029 0.24324 0.24611 0.24713 0.24979 Eigenvalues --- 0.25170 0.25486 0.25940 0.26784 0.27107 Eigenvalues --- 0.27892 0.28388 0.29700 0.30224 0.31299 Eigenvalues --- 0.32524 0.33029 0.33803 0.34427 0.34452 Eigenvalues --- 0.34501 0.34553 0.34780 0.35072 0.35260 Eigenvalues --- 0.35301 0.35406 0.35436 0.35493 0.35545 Eigenvalues --- 0.35632 0.35662 0.35856 0.36056 0.36283 Eigenvalues --- 0.37137 0.41044 0.41878 0.42606 0.42702 Eigenvalues --- 0.43339 0.43723 0.44191 0.45317 0.46125 Eigenvalues --- 0.46339 0.46569 0.47369 0.47669 0.47775 Eigenvalues --- 0.48240 0.49016 0.49352 0.51234 0.52238 Eigenvalues --- 0.53263 0.54541 0.55700 0.57021 0.61115 Eigenvalues --- 0.63650 0.64744 1.26837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.53633449D-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: 0.84487 0.15513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 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D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.231171D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560511 2 9 0 -3.564200 -1.141135 1.726119 3 9 0 -6.997827 -1.095857 -1.446823 4 8 0 -0.865136 0.299101 -1.248622 5 7 0 -2.138681 2.031013 0.744899 6 7 0 1.551830 -1.018685 0.226078 7 7 0 -1.836903 2.740394 -0.362831 8 7 0 -3.519353 3.728119 0.763296 9 7 0 8.662031 0.908786 -1.677661 10 6 0 -1.555350 -0.206456 -0.134780 11 6 0 -0.883255 -1.559375 0.254230 12 6 0 -1.436221 0.798078 1.034077 13 6 0 -3.029948 -0.451156 -0.476842 14 6 0 -0.800261 -2.502910 -0.946771 15 6 0 0.480488 -1.380398 0.864381 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507678 -0.230946 -1.770222 18 6 0 2.651606 -0.963627 1.052158 19 6 0 -5.296487 -1.126414 0.164184 20 6 0 -4.838471 -0.441991 -2.116404 21 6 0 -3.143245 2.630366 1.400120 22 6 0 2.402605 -1.301816 2.359315 23 6 0 -5.711751 -0.886718 -1.136787 24 6 0 3.948691 -0.565169 0.487652 25 6 0 -2.694758 3.745798 -0.308724 26 6 0 5.110005 -0.509820 1.272886 27 6 0 4.036719 -0.229534 -0.871125 28 6 0 6.322521 -0.131798 0.722078 29 6 0 5.244362 0.149975 -1.433817 30 6 0 6.396695 0.200980 -0.638267 31 6 0 7.645464 0.591189 -1.211230 32 1 0 -1.524013 -2.012516 1.016873 33 1 0 -0.379404 1.029943 1.189491 34 1 0 -1.852702 0.390281 1.955063 35 1 0 -0.145846 -2.084459 -1.712891 36 1 0 -1.791229 -2.664030 -1.378800 37 1 0 -0.399245 -3.470727 -0.634988 38 1 0 -1.068408 1.252701 -1.303739 39 1 0 -2.801787 0.108818 -2.519678 40 1 0 -5.983362 -1.475468 0.925901 41 1 0 -5.196849 -0.267901 -3.124661 42 1 0 -3.555723 2.243193 2.321511 43 1 0 3.085090 -1.341509 3.196203 44 1 0 -2.716508 4.514512 -1.069114 45 1 0 5.073555 -0.764645 2.326789 46 1 0 3.139904 -0.270825 -1.478749 47 1 0 7.214248 -0.092803 1.338419 48 1 0 5.301332 0.407624 -2.486075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595127 4.267119 6.292463 0.000000 5 N 5.055913 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122983 4.815570 7 N 5.912200 4.734294 6.521273 2.772881 1.349577 8 N 7.136054 4.963736 6.344695 4.780256 2.187867 9 N 9.345860 12.855684 15.789333 9.556291 11.125807 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918415 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657661 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937864 3.808897 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124283 5.859810 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128795 5.189849 6.622872 25 C 7.053724 5.364572 6.576724 4.013808 2.088021 26 C 4.698072 8.708950 12.423359 6.535646 7.699225 27 C 4.973002 8.083976 11.083463 4.944708 6.771793 28 C 6.072588 9.988699 13.530159 7.465370 8.733282 29 C 6.289889 9.446847 12.305423 6.114123 7.924294 30 C 6.761257 10.325260 13.481422 7.288096 8.838258 31 C 8.185532 11.716891 14.742035 8.515693 10.081123 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256707 3.891589 7.434560 2.591227 2.072404 34 H 3.393041 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939817 6.928042 2.532644 5.191265 36 H 4.786749 3.886277 5.438056 3.107208 5.164711 37 H 3.830540 4.584622 7.059771 3.847753 5.932864 38 H 5.192019 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324309 3.846037 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843718 3.436311 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168659 6.683606 44 H 7.988070 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666796 12.651802 7.013071 7.895216 46 H 4.905287 7.481552 10.171297 4.051928 6.173049 47 H 6.770905 10.836247 14.517119 8.492515 9.609378 48 H 7.114108 9.936744 12.434219 6.290341 8.272145 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966897 2.252643 0.000000 9 N 7.608831 10.738304 12.739428 0.000000 10 C 3.231796 2.969042 4.488288 10.393225 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589142 2.425797 3.605261 10.456599 1.545803 13 C 4.669998 3.409157 4.386776 11.831897 1.533403 14 C 3.018415 5.376603 7.010244 10.085080 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661409 12.931001 2.574527 17 C 5.495850 3.687967 4.700324 12.223312 2.546930 18 C 1.376571 5.989047 7.757362 6.861708 4.436284 19 C 6.849444 5.215235 5.204194 14.225844 3.864169 20 C 6.830501 4.712962 5.236656 13.575001 3.842030 21 C 6.061162 2.196960 1.323656 12.320759 3.595120 22 C 2.314019 6.459332 7.932031 7.769449 4.804762 23 C 7.391511 5.363712 5.451023 14.495586 4.329254 24 C 2.453373 6.717378 8.618584 5.392281 5.550727 25 C 6.404673 1.322755 1.352588 11.785554 4.116895 26 C 3.743709 7.842130 9.627338 4.830638 6.819129 27 C 2.828655 6.601384 8.684963 4.831126 5.640388 28 C 4.877712 8.717954 10.571809 3.509255 7.924685 29 C 4.213764 7.615878 9.717671 3.509376 6.931856 30 C 5.070245 8.620708 10.617584 2.590961 7.978378 31 C 6.464512 9.759823 11.764023 1.162684 9.297848 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975686 2.731236 4.161859 9.485926 2.159913 34 H 4.070064 3.300896 3.916529 11.136658 2.193617 35 H 2.788831 5.287868 7.162271 9.302658 2.829140 36 H 4.056949 5.499280 6.959494 11.051017 2.764578 37 H 3.249714 6.381141 7.969546 10.118005 3.498893 38 H 3.790143 1.920709 4.050612 9.743692 1.932024 39 H 5.269196 3.536691 4.938842 11.522503 2.709380 40 H 7.581394 6.052062 5.759783 15.064885 4.726809 41 H 7.572041 5.288363 5.822232 13.983811 4.712078 42 H 6.412316 3.226026 2.152757 12.924687 4.004452 43 H 3.358086 7.318106 8.674032 7.740843 5.823871 44 H 7.107214 2.102387 2.149581 11.951683 4.950637 45 H 4.108536 8.202059 9.821787 5.631443 7.093186 46 H 2.446979 5.922949 8.084802 5.650215 4.884241 47 H 5.844445 9.635590 11.407910 3.492276 8.893205 48 H 4.842406 7.804126 9.969382 3.492706 7.274598 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570815 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111300 5.431821 22 C 3.910831 4.571914 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526272 24 C 4.938687 5.581603 7.045896 5.325875 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679873 8.326093 6.620462 4.728341 27 C 5.219296 5.885478 7.081127 5.345123 4.121074 28 C 7.360711 7.820491 9.434410 7.690335 5.975667 29 C 6.581722 7.151274 8.351130 6.619099 5.506201 30 C 7.542749 8.031676 9.450552 7.694307 6.305569 31 C 8.916925 9.357415 10.751290 8.998536 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387466 5.616461 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818386 8.580524 6.945464 4.859429 46 H 4.566113 5.328956 6.253272 4.559617 3.714015 47 H 8.300353 8.701546 10.409954 8.675428 6.872127 48 H 7.044677 7.611737 8.613057 6.933261 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286138 6.827749 4.503041 4.967807 22 C 6.654631 7.289121 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797893 1.469647 9.267844 9.165724 25 C 4.878311 4.314083 7.253571 5.543563 5.039920 26 C 9.117099 9.143453 2.509658 10.483534 10.510189 27 C 8.136404 7.597783 2.481219 9.433186 8.964645 28 C 10.316846 10.141706 3.778426 11.674838 11.520458 29 C 9.457596 8.766782 3.760659 10.737424 10.123234 30 C 10.474942 9.978200 4.270776 11.795609 11.350209 31 C 11.821730 11.197364 5.699034 13.127682 12.559277 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630455 5.466153 5.742717 34 H 2.891524 4.123423 4.789269 4.167405 5.117063 35 H 4.547006 3.839364 4.089926 5.565103 4.988112 36 H 3.345347 3.003216 5.342257 4.126971 3.842811 37 H 4.526215 4.631123 4.294148 5.487938 5.574456 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781835 7.101119 4.363320 5.343289 43 H 7.573202 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957791 6.324346 5.492401 45 H 9.227918 9.524069 2.744105 10.599316 10.867121 46 H 7.388445 6.654088 2.669063 8.637358 8.005646 47 H 11.240175 11.164337 4.653813 12.608159 12.542957 48 H 9.807946 8.861087 4.628225 11.031360 10.182049 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831960 2.536957 9.801344 0.000000 25 C 2.089372 7.653754 5.590004 7.959527 0.000000 26 C 8.831370 3.022846 11.093196 1.402964 9.029181 27 C 8.055400 3.775693 9.774208 1.402382 7.837879 28 C 9.883826 4.406271 12.200369 2.424425 9.869632 29 C 9.194318 4.956927 11.009059 2.425332 8.787799 30 C 10.053227 5.215040 12.167419 2.801321 9.763649 31 C 11.285993 6.619655 13.438935 4.229598 10.848331 32 H 4.932052 4.210176 4.841779 5.685542 6.023789 33 H 3.200708 3.813813 6.125282 4.665766 3.870579 34 H 2.644134 4.597201 5.107105 6.059896 4.134403 35 H 6.395687 4.867237 5.722393 4.890385 6.516176 36 H 6.130332 5.780776 4.311369 6.390269 6.561046 37 H 6.992463 4.639007 5.928881 5.348564 7.579847 38 H 3.676107 5.656098 5.115235 5.628944 3.138567 39 H 4.673287 7.271875 3.372147 7.420731 4.257628 40 H 5.014880 8.509364 2.162193 9.983306 6.292919 41 H 5.752467 9.428397 2.144692 9.837585 5.504520 42 H 1.081204 6.933267 5.138543 8.219864 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460015 44 H 3.135160 8.472845 6.176516 8.523588 1.081474 45 H 8.938714 2.724625 11.328464 2.165072 9.361448 46 H 7.495516 4.041941 8.879643 2.146511 7.179520 47 H 10.709674 5.065160 13.184779 3.407462 10.753434 48 H 9.557927 5.899373 11.170672 3.408667 8.934301 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701881 5.033346 6.817912 6.267602 7.067064 34 H 7.053711 6.561768 8.284147 7.868327 8.649494 35 H 6.246465 4.652222 7.182042 5.841653 7.013051 36 H 7.700590 6.336362 8.755503 7.577677 8.706249 37 H 6.539020 5.498988 7.627071 6.752622 7.724392 38 H 6.922302 5.333526 7.787593 6.409679 7.568139 39 H 8.795608 7.042541 9.686066 8.119193 9.389370 40 H 11.140721 10.255910 12.380701 11.587585 12.590588 41 H 11.208398 9.504667 12.145445 10.585484 11.866434 42 H 9.152789 8.599563 10.284866 9.794159 10.582133 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590786 8.255377 10.319913 9.086123 10.091711 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387758 3.255224 0.000000 34 H 10.014037 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983772 2.497023 4.715379 4.521862 1.776177 37 H 9.030424 2.473889 4.856454 4.871169 1.774211 38 H 8.739435 4.031682 2.596255 3.461022 3.486426 39 H 10.539914 4.317402 4.524858 4.582935 3.537711 40 H 13.949312 4.492493 6.144177 4.647854 6.435114 41 H 13.012466 5.803939 6.595762 6.117198 5.550281 42 H 11.860690 4.892952 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653321 5.377854 5.923691 44 H 11.080754 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841123 5.852244 7.031719 6.730755 46 H 4.595074 5.568999 4.604024 6.095428 3.760352 47 H 2.674790 8.952425 7.677649 9.100726 8.212683 48 H 2.674674 8.044443 6.794691 8.420464 6.039871 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282800 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344257 4.655061 43 H 6.816025 5.599301 6.650635 8.332470 9.349280 44 H 7.244550 8.325996 3.662061 4.639131 7.108606 45 H 8.028967 6.785760 7.414454 9.288283 11.167953 46 H 5.482107 4.845295 4.479023 6.044118 9.511440 47 H 9.751569 8.559788 8.797373 10.735293 13.276252 48 H 7.808044 7.138957 6.533427 8.108696 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473608 7.597076 0.000000 44 H 5.766181 4.166474 9.281403 0.000000 45 H 11.638138 9.138466 2.245584 10.004335 0.000000 46 H 8.497676 8.098993 4.796306 7.573955 4.297090 47 H 13.190340 11.064160 4.696869 11.209080 2.451696 48 H 10.539257 10.243516 6.345035 9.119214 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637190563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1470 482. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000471 -0.000002902 -0.000001977 2 9 0.000000310 -0.000002235 -0.000000678 3 9 -0.000000115 0.000001192 -0.000000224 4 8 -0.000000215 0.000001349 0.000000558 5 7 -0.000000071 -0.000000970 0.000002715 6 7 0.000000057 -0.000000144 -0.000001309 7 7 -0.000000254 0.000000226 0.000003547 8 7 -0.000000204 -0.000001103 0.000004937 9 7 -0.000000299 0.000002460 0.000000021 10 6 -0.000000008 0.000000022 0.000000128 11 6 0.000000121 -0.000000352 -0.000001584 12 6 0.000000069 -0.000001283 0.000001222 13 6 -0.000000047 0.000000326 -0.000000039 14 6 0.000000033 0.000001005 -0.000002657 15 6 0.000000163 -0.000001006 -0.000001498 16 6 0.000000111 -0.000000777 -0.000000505 17 6 -0.000000196 0.000001772 0.000000349 18 6 0.000000223 -0.000001076 -0.000001264 19 6 0.000000090 -0.000000547 -0.000000479 20 6 -0.000000238 0.000002094 0.000000235 21 6 0.000000094 -0.000001894 0.000003518 22 6 0.000000367 -0.000002592 -0.000001676 23 6 -0.000000118 0.000000909 -0.000000144 24 6 0.000000113 -0.000000327 -0.000001069 25 6 -0.000000220 0.000000156 0.000004658 26 6 0.000000231 -0.000001147 -0.000001140 27 6 -0.000000112 0.000001237 -0.000000723 28 6 0.000000098 -0.000000440 -0.000000898 29 6 -0.000000179 0.000001962 -0.000000395 30 6 -0.000000104 0.000001124 -0.000000477 31 6 -0.000000187 0.000001856 -0.000000228 32 1 0.000000267 -0.000001286 -0.000002000 33 1 0.000000069 -0.000001411 0.000001334 34 1 0.000000242 -0.000002372 0.000000781 35 1 -0.000000095 0.000001933 -0.000002258 36 1 -0.000000007 0.000001445 -0.000002706 37 1 0.000000137 0.000000678 -0.000003818 38 1 -0.000000245 0.000001404 0.000001678 39 1 -0.000000344 0.000002678 0.000000600 40 1 0.000000215 -0.000001462 -0.000000797 41 1 -0.000000403 0.000003224 0.000000475 42 1 0.000000160 -0.000002888 0.000003131 43 1 0.000000505 -0.000003489 -0.000001852 44 1 -0.000000447 0.000001053 0.000005626 45 1 0.000000344 -0.000002366 -0.000001433 46 1 -0.000000191 0.000001876 -0.000000612 47 1 0.000000171 -0.000001090 -0.000000951 48 1 -0.000000360 0.000003175 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000018 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 61 Trust test= 0.00D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00061 0.00174 0.00278 0.00314 0.00504 Eigenvalues --- 0.00536 0.01016 0.01227 0.01422 0.01503 Eigenvalues --- 0.01806 0.01867 0.01904 0.01991 0.02068 Eigenvalues --- 0.02095 0.02138 0.02162 0.02165 0.02181 Eigenvalues --- 0.02196 0.02205 0.02210 0.02220 0.02239 Eigenvalues --- 0.02261 0.02269 0.02278 0.02308 0.02473 Eigenvalues --- 0.02519 0.02910 0.03307 0.03916 0.04589 Eigenvalues --- 0.04875 0.05020 0.05361 0.05597 0.05676 Eigenvalues --- 0.05726 0.05794 0.05979 0.06536 0.07108 Eigenvalues --- 0.07366 0.08361 0.08879 0.09312 0.12334 Eigenvalues --- 0.13301 0.14390 0.14953 0.15167 0.15446 Eigenvalues --- 0.15958 0.15986 0.16005 0.16012 0.16020 Eigenvalues --- 0.16034 0.16090 0.16154 0.16349 0.16762 Eigenvalues --- 0.18508 0.18978 0.19842 0.21373 0.21923 Eigenvalues --- 0.21965 0.22454 0.22715 0.23417 0.23501 Eigenvalues --- 0.24034 0.24328 0.24598 0.24707 0.24978 Eigenvalues --- 0.25173 0.25489 0.25942 0.26791 0.27129 Eigenvalues --- 0.27901 0.28399 0.29710 0.30239 0.31313 Eigenvalues --- 0.32537 0.33025 0.33810 0.34428 0.34452 Eigenvalues --- 0.34500 0.34553 0.34778 0.35076 0.35260 Eigenvalues --- 0.35310 0.35406 0.35435 0.35494 0.35550 Eigenvalues --- 0.35636 0.35669 0.35856 0.36056 0.36284 Eigenvalues --- 0.37151 0.41056 0.41882 0.42606 0.42708 Eigenvalues --- 0.43346 0.43745 0.44196 0.45324 0.46122 Eigenvalues --- 0.46351 0.46573 0.47370 0.47671 0.47777 Eigenvalues --- 0.48265 0.49044 0.49349 0.51315 0.52226 Eigenvalues --- 0.53272 0.54549 0.55693 0.57025 0.61123 Eigenvalues --- 0.63655 0.64746 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.55208614D-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= 6.09904738D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 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-0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.598469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699249 2.560505 2 9 0 -3.564194 -1.141107 1.726133 3 9 0 -6.997840 -1.095839 -1.446787 4 8 0 -0.865137 0.299069 -1.248642 5 7 0 -2.138652 2.031014 0.744869 6 7 0 1.551823 -1.018692 0.226082 7 7 0 -1.836877 2.740379 -0.362872 8 7 0 -3.519305 3.728136 0.763261 9 7 0 8.662003 0.908871 -1.677634 10 6 0 -1.555347 -0.206470 -0.134790 11 6 0 -0.883261 -1.559390 0.254230 12 6 0 -1.436201 0.798076 1.034056 13 6 0 -3.029949 -0.451162 -0.476840 14 6 0 -0.800272 -2.502935 -0.946763 15 6 0 0.480483 -1.380419 0.864382 16 6 0 -3.962136 -0.902152 0.458155 17 6 0 -3.507684 -0.230964 -1.770220 18 6 0 2.651601 -0.963647 1.052161 19 6 0 -5.296490 -1.126390 0.164209 20 6 0 -4.838482 -0.442003 -2.116391 21 6 0 -3.143202 2.630385 1.400094 22 6 0 2.402604 -1.301862 2.359312 23 6 0 -5.711761 -0.886709 -1.136762 24 6 0 3.948682 -0.565172 0.487659 25 6 0 -2.694721 3.745793 -0.308767 26 6 0 5.110005 -0.509867 1.272883 27 6 0 4.036696 -0.229473 -0.871103 28 6 0 6.322516 -0.131823 0.722080 29 6 0 5.244334 0.150058 -1.433790 30 6 0 6.396676 0.201021 -0.638250 31 6 0 7.645440 0.591254 -1.211208 32 1 0 -1.524023 -2.012522 1.016876 33 1 0 -0.379381 1.029932 1.189459 34 1 0 -1.852680 0.390292 1.955049 35 1 0 -0.145852 -2.084495 -1.712885 36 1 0 -1.791241 -2.664049 -1.378794 37 1 0 -0.399265 -3.470753 -0.634973 38 1 0 -1.068401 1.252670 -1.303768 39 1 0 -2.801795 0.108783 -2.519684 40 1 0 -5.983364 -1.475427 0.925935 41 1 0 -5.196865 -0.267923 -3.124648 42 1 0 -3.555676 2.243228 2.321493 43 1 0 3.085090 -1.341567 3.196198 44 1 0 -2.716470 4.514498 -1.069167 45 1 0 5.073566 -0.764745 2.326773 46 1 0 3.139874 -0.270731 -1.478719 47 1 0 7.214251 -0.092863 1.338412 48 1 0 5.301294 0.407759 -2.486036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595148 4.267119 6.292462 0.000000 5 N 5.055944 3.613502 6.179990 2.931819 0.000000 6 N 2.560020 5.332801 8.712128 3.122979 4.815543 7 N 5.912234 4.734290 6.521272 2.772881 1.349577 8 N 7.136084 4.963734 6.344703 4.780258 2.187867 9 N 9.345861 12.855657 15.789326 9.556269 11.125731 10 C 3.848780 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653949 2.961039 6.377564 2.405376 1.448173 13 C 5.008012 2.369501 4.135282 2.417631 2.906575 14 C 3.918402 4.078997 6.374934 2.818965 5.020913 15 C 1.746931 4.142378 7.832483 3.015997 4.302560 16 C 5.222131 1.350269 3.589125 3.734634 3.465654 17 C 6.248922 3.613314 3.610235 2.745184 3.649174 18 C 2.535307 6.254745 9.968646 4.388119 5.657645 19 C 6.530299 2.332525 2.343253 4.864666 4.503144 20 C 7.395839 4.108229 2.353443 4.133963 4.646687 21 C 5.937892 3.808896 6.070231 4.200050 1.340778 22 C 1.710430 6.002452 10.143824 5.124299 5.859820 23 C 7.489974 3.587887 1.339347 4.990826 4.982042 24 C 3.975775 7.636021 11.128792 5.189846 6.622837 25 C 7.053758 5.364569 6.576726 4.013808 2.088021 26 C 4.698073 8.708939 12.423360 6.535655 7.699215 27 C 4.973002 8.083950 11.083455 4.944680 6.771713 28 C 6.072589 9.988684 13.530159 7.465371 8.733256 29 C 6.289888 9.446819 12.305415 6.114091 7.924206 30 C 6.761257 10.325238 13.481418 7.288080 8.838196 31 C 8.185533 11.716866 14.742029 8.515673 10.081052 32 H 2.767222 2.329100 6.072282 3.303053 4.099017 33 H 3.256744 3.891588 7.434560 2.591227 2.072404 34 H 3.393064 2.308000 6.344584 3.353684 2.058709 35 H 4.383487 4.939827 6.928057 2.532640 5.191264 36 H 4.786738 3.886295 5.438067 3.107197 5.164712 37 H 3.830516 4.584632 7.059776 3.847750 5.932864 38 H 5.192045 4.597766 6.379200 0.976581 2.438887 39 H 6.457631 4.491152 4.495443 2.324307 3.846042 40 H 6.933694 2.569917 2.608268 5.837284 5.206700 41 H 8.351586 5.192123 2.596954 4.754445 5.441593 42 H 5.843742 3.436313 6.099000 4.874897 2.130430 43 H 2.445228 6.812800 11.103295 6.168677 6.683622 44 H 7.988104 6.365391 7.067433 4.607547 3.129264 45 H 4.428418 8.666793 12.651807 7.013094 7.895238 46 H 4.905284 7.481520 10.171286 4.051878 6.172941 47 H 6.770906 10.836236 14.517121 8.492524 9.609367 48 H 7.114107 9.936711 12.434208 6.290296 8.272031 6 7 8 9 10 6 N 0.000000 7 N 5.095171 0.000000 8 N 6.966870 2.252643 0.000000 9 N 7.608830 10.738226 12.739328 0.000000 10 C 3.231786 2.969041 4.488290 10.393200 0.000000 11 C 2.494550 4.447270 5.930073 10.046715 1.559945 12 C 3.589116 2.425797 3.605261 10.456541 1.545803 13 C 4.669992 3.409156 4.386781 11.831878 1.533403 14 C 3.018426 5.376600 7.010247 10.085100 2.550135 15 C 1.298477 4.884392 6.488902 8.867918 2.553645 16 C 5.520070 4.296376 4.661411 12.930981 2.574527 17 C 5.495848 3.687968 4.700333 12.223301 2.546930 18 C 1.376571 5.989037 7.757343 6.861708 4.436280 19 C 6.849439 5.215232 5.204197 14.225829 3.864169 20 C 6.830501 4.712963 5.236667 13.574994 3.842030 21 C 6.061133 2.196959 1.323656 12.320669 3.595122 22 C 2.314019 6.459349 7.932040 7.769450 4.804769 23 C 7.391509 5.363711 5.451031 14.495576 4.329254 24 C 2.453372 6.717348 8.618542 5.392281 5.550716 25 C 6.404648 1.322755 1.352588 11.785462 4.116895 26 C 3.743709 7.842127 9.627324 4.830638 6.819128 27 C 2.828653 6.601302 8.684870 4.831126 5.640358 28 C 4.877711 8.717934 10.571775 3.509255 7.924679 29 C 4.213762 7.615785 9.717563 3.509376 6.931824 30 C 5.070244 8.620648 10.617506 2.590961 7.978358 31 C 6.464511 9.759752 11.763932 1.162684 9.297824 32 H 3.327744 4.958997 6.082813 10.933895 2.142228 33 H 2.975652 2.731237 4.161859 9.485859 2.159913 34 H 4.070037 3.300896 3.916529 11.136600 2.193617 35 H 2.788840 5.287864 7.162273 9.302676 2.829141 36 H 4.056957 5.499275 6.959499 11.051035 2.764577 37 H 3.249733 6.381139 7.969549 10.118045 3.498893 38 H 3.790132 1.920708 4.050613 9.743651 1.932024 39 H 5.269196 3.536694 4.938852 11.522494 2.709380 40 H 7.581388 6.052058 5.759785 15.064868 4.726809 41 H 7.572043 5.288366 5.822244 13.983809 4.712078 42 H 6.412286 3.226026 2.152757 12.924597 4.004455 43 H 3.358086 7.318130 8.674048 7.740844 5.823880 44 H 7.107192 2.102387 2.149581 11.951587 4.950637 45 H 4.108536 8.202092 9.821812 5.631443 7.093198 46 H 2.446977 5.922833 8.084681 5.650216 4.884196 47 H 5.844444 9.635587 11.407894 3.492276 8.893204 48 H 4.842404 7.804001 9.969242 3.492706 7.274556 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066278 0.000000 15 C 1.504697 2.906596 3.871114 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812307 4.486716 17 C 3.570814 3.635097 1.396262 3.629051 4.916080 18 C 3.672445 4.451305 5.905971 4.275573 2.218719 19 C 4.435334 4.400231 2.450323 4.831678 5.824791 20 C 4.744699 4.799857 2.441106 4.682158 6.169036 21 C 4.896382 2.530849 3.609936 6.111304 5.431816 22 C 3.910831 4.571921 6.187090 4.757218 2.436296 23 C 5.069691 5.082456 2.795945 5.174070 6.526270 24 C 4.938687 5.581573 7.045889 5.325885 3.582590 25 C 5.634121 3.475067 4.213675 6.560684 6.142983 26 C 6.169148 6.679862 8.326094 6.620462 4.728341 27 C 5.219294 5.885413 7.081107 5.345149 4.121073 28 C 7.360710 7.820469 9.434405 7.690339 5.975667 29 C 6.581721 7.151205 8.351107 6.619126 5.506199 30 C 7.542748 8.031627 9.450537 7.694324 6.305569 31 C 8.916924 9.357360 10.751273 8.998555 7.715710 32 H 1.094319 2.812022 2.633790 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762936 1.089940 2.829857 4.230701 3.125479 35 H 2.165421 4.185677 3.537457 1.091009 2.744143 36 H 2.170591 4.234879 2.691615 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782051 3.746074 39 H 3.762735 3.868985 2.130447 3.647087 4.943983 40 H 5.144831 5.084998 3.426304 5.605998 6.464838 41 H 5.629554 5.707343 3.426366 5.391520 7.027252 42 H 5.086774 2.870215 3.920049 6.387473 5.616454 43 H 4.944738 5.449312 7.188723 5.797322 3.496120 44 H 6.481061 4.458074 5.010678 7.275380 6.979194 45 H 6.356940 6.818401 8.580533 6.945453 4.859430 46 H 4.566111 5.328868 6.253242 4.559656 3.714012 47 H 8.300352 8.701535 10.409954 8.675428 6.872128 48 H 7.044675 7.611650 8.613026 6.933297 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640643 6.814650 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746561 4.286147 6.827728 4.503046 4.967817 22 C 6.654628 7.289126 1.372965 8.007828 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918046 7.797891 1.469648 9.267836 9.165724 25 C 4.878310 4.314088 7.253559 5.543562 5.039926 26 C 9.117094 9.143458 2.509659 10.483530 10.510194 27 C 8.136384 7.597769 2.481219 9.433170 8.964636 28 C 10.316837 10.141708 3.778426 11.674832 11.520460 29 C 9.457573 8.766766 3.760659 10.737406 10.123224 30 C 10.474926 9.978192 4.270776 11.795596 11.350205 31 C 11.821711 11.197354 5.699034 13.127667 12.559271 32 H 2.736692 3.857041 4.305487 3.967843 4.823850 33 H 4.135684 4.487298 3.630436 5.466153 5.742719 34 H 2.891523 4.123424 4.789249 4.167404 5.117064 35 H 4.547018 3.839372 4.089929 5.565116 4.988123 36 H 3.345361 3.003214 5.342261 4.126987 3.842813 37 H 4.526222 4.631121 4.294157 5.487945 5.574457 38 H 4.015138 2.892897 4.929592 5.068690 4.212574 39 H 3.352001 1.084161 6.606641 3.866839 2.148047 40 H 2.152401 3.866126 8.651039 1.083443 3.410934 41 H 3.842301 2.165449 8.917857 3.400511 1.084124 42 H 3.678403 4.781845 7.101094 4.363328 5.343301 43 H 7.573200 8.328470 2.219827 8.915724 9.582056 44 H 5.764069 4.861781 7.957781 6.324345 5.492405 45 H 9.227921 9.524082 2.744106 10.599318 10.867132 46 H 7.388417 6.654065 2.669062 8.637338 8.005630 47 H 11.240170 11.164343 4.653814 12.608155 12.542963 48 H 9.807918 8.861064 4.628224 11.031339 10.182032 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040147 8.845213 0.000000 24 C 7.831918 2.536958 9.801340 0.000000 25 C 2.089372 7.653770 5.590007 7.959492 0.000000 26 C 8.831353 3.022847 11.093196 1.402964 9.029176 27 C 8.055313 3.775693 9.774198 1.402382 7.837789 28 C 9.883791 4.406272 12.200367 2.424425 9.869606 29 C 9.194220 4.956927 11.009047 2.425332 8.787695 30 C 10.053155 5.215040 12.167411 2.801321 9.763578 31 C 11.285910 6.619656 13.438926 4.229598 10.848247 32 H 4.932057 4.210174 4.841772 5.685542 6.023791 33 H 3.200707 3.813825 6.125283 4.665727 3.870579 34 H 2.644134 4.597201 5.107106 6.059863 4.134403 35 H 6.395689 4.867230 5.722407 4.890393 6.516175 36 H 6.130338 5.780771 4.311379 6.390277 6.561045 37 H 6.992466 4.638997 5.928886 5.348584 7.579846 38 H 3.676108 5.656117 5.115234 5.628933 3.138568 39 H 4.673296 7.271884 3.372147 7.420732 4.257636 40 H 5.014882 8.509357 2.162193 9.983296 6.292918 41 H 5.752478 9.428402 2.144692 9.837588 5.504528 42 H 1.081204 6.933267 5.138553 8.219820 3.149161 43 H 7.602238 1.080621 9.816619 2.946992 8.460037 44 H 3.135160 8.472864 6.176517 8.523555 1.081474 45 H 8.938732 2.724627 11.328470 2.165072 9.361480 46 H 7.495404 4.041940 8.879628 2.146510 7.179397 47 H 10.709655 5.065162 13.184781 3.407462 10.753427 48 H 9.557802 5.899373 11.170656 3.408667 8.934161 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137209 8.074163 7.516194 8.389082 33 H 5.701868 5.033265 6.817885 6.267519 7.067005 34 H 7.053695 6.561707 8.284120 7.868262 8.649444 35 H 6.246463 4.652248 7.182045 5.841680 7.013066 36 H 7.700590 6.336384 8.755507 7.577700 8.706263 37 H 6.539023 5.499037 7.627083 6.752673 7.724426 38 H 6.922310 5.333476 7.787589 6.409624 7.568108 39 H 8.795617 7.042528 9.686072 8.119179 9.389365 40 H 11.140715 10.255894 12.380692 11.587567 12.590574 41 H 11.208407 9.504661 12.145451 10.585478 11.866434 42 H 9.152766 8.599479 10.284827 9.794064 10.582060 43 H 2.913957 4.322643 4.250373 5.322036 5.296147 44 H 9.590784 8.255286 10.319890 9.086016 10.091640 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387694 3.255229 0.000000 34 H 10.013983 2.600326 1.779291 0.000000 35 H 8.253214 3.058780 4.263542 4.742527 0.000000 36 H 9.983789 2.497024 4.715376 4.521866 1.776177 37 H 9.030462 2.473888 4.856451 4.871170 1.774211 38 H 8.739398 4.031682 2.596256 3.461022 3.486422 39 H 10.539906 4.317395 4.524859 4.582936 3.537715 40 H 13.949297 4.492490 6.144176 4.647853 6.435129 41 H 13.012465 5.803931 6.595763 6.117200 5.550291 42 H 11.860607 4.892958 3.583634 2.543196 6.828783 43 H 6.630070 5.142329 4.653340 5.377858 5.923683 44 H 11.080668 6.955249 4.765036 5.186626 7.111199 45 H 4.579365 6.841123 5.852263 7.031726 6.730743 46 H 4.595075 5.569000 4.603917 6.095351 3.760394 47 H 2.674790 8.952425 7.677636 9.100709 8.212681 48 H 2.674674 8.044445 6.794588 8.420384 6.039908 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817235 0.000000 39 H 3.164087 4.705036 2.406571 0.000000 40 H 4.929350 6.131878 6.047392 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394272 7.166114 4.506690 5.344267 4.655067 43 H 6.816019 5.599289 6.650658 8.332481 9.349271 44 H 7.244546 8.325995 3.662061 4.639138 7.108603 45 H 8.028957 6.785742 7.414483 9.288300 11.167951 46 H 5.482139 4.845364 4.478944 6.044094 9.511421 47 H 9.751568 8.559791 8.797380 10.735303 13.276244 48 H 7.808075 7.139024 6.533349 8.108672 11.938653 41 42 43 44 45 41 H 0.000000 42 H 6.217703 0.000000 43 H 10.473613 7.597080 0.000000 44 H 5.766187 4.166474 9.281429 0.000000 45 H 11.638152 9.138476 2.245587 10.004373 0.000000 46 H 8.497664 8.098887 4.796304 7.573830 4.297090 47 H 13.190350 11.064135 4.696872 11.209077 2.451697 48 H 10.539246 10.243397 6.345036 9.119065 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760681 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2644974883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3029 2000. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000002903 -0.000001779 2 9 0.000000286 -0.000002230 -0.000000760 3 9 -0.000000118 0.000001183 -0.000000239 4 8 -0.000000064 0.000001319 0.000000572 5 7 -0.000000075 -0.000001227 0.000002973 6 7 0.000000226 -0.000000240 -0.000001093 7 7 -0.000000004 0.000000533 0.000003088 8 7 0.000000149 -0.000001375 0.000004678 9 7 -0.000000206 0.000002463 -0.000000027 10 6 0.000000030 0.000000034 -0.000000060 11 6 0.000000118 -0.000000394 -0.000001487 12 6 0.000000197 -0.000001509 0.000001164 13 6 0.000000051 0.000000363 0.000000109 14 6 0.000000040 0.000001046 -0.000002652 15 6 0.000000374 -0.000000957 -0.000001699 16 6 0.000000020 -0.000000856 -0.000000234 17 6 -0.000000336 0.000001816 0.000000112 18 6 0.000000085 -0.000000980 -0.000001671 19 6 0.000000046 -0.000000560 -0.000000546 20 6 -0.000000294 0.000002091 0.000000251 21 6 -0.000000357 -0.000001386 0.000003509 22 6 0.000000453 -0.000002556 -0.000001761 23 6 -0.000000036 0.000000912 -0.000000132 24 6 0.000000019 -0.000000313 -0.000001067 25 6 -0.000000601 0.000000237 0.000005057 26 6 0.000000142 -0.000001168 -0.000001149 27 6 -0.000000077 0.000001225 -0.000000548 28 6 0.000000124 -0.000000417 -0.000000839 29 6 -0.000000243 0.000001924 -0.000000433 30 6 -0.000000053 0.000001133 -0.000000598 31 6 -0.000000371 0.000001814 -0.000000139 32 1 0.000000235 -0.000001267 -0.000001992 33 1 0.000000154 -0.000001387 0.000001347 34 1 0.000000190 -0.000002397 0.000000846 35 1 -0.000000098 0.000001922 -0.000002266 36 1 -0.000000035 0.000001434 -0.000002721 37 1 0.000000135 0.000000692 -0.000003817 38 1 -0.000000318 0.000001444 0.000001732 39 1 -0.000000334 0.000002714 0.000000595 40 1 0.000000227 -0.000001476 -0.000000793 41 1 -0.000000377 0.000003233 0.000000504 42 1 0.000000194 -0.000002977 0.000003141 43 1 0.000000518 -0.000003477 -0.000001768 44 1 -0.000000382 0.000000936 0.000005688 45 1 0.000000347 -0.000002324 -0.000001428 46 1 -0.000000128 0.000001853 -0.000000630 47 1 0.000000186 -0.000001076 -0.000000918 48 1 -0.000000347 0.000003130 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005688 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000075 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 62 DE= -2.59D-11 DEPred=-5.60D-12 R= 4.63D+00 Trust test= 4.63D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00069 0.00169 0.00286 0.00309 0.00498 Eigenvalues --- 0.00538 0.01016 0.01226 0.01431 0.01509 Eigenvalues --- 0.01809 0.01869 0.01907 0.01993 0.02069 Eigenvalues --- 0.02097 0.02139 0.02163 0.02166 0.02180 Eigenvalues --- 0.02197 0.02204 0.02212 0.02225 0.02239 Eigenvalues --- 0.02262 0.02269 0.02278 0.02310 0.02474 Eigenvalues --- 0.02519 0.02902 0.03316 0.03919 0.04382 Eigenvalues --- 0.04872 0.05022 0.05373 0.05596 0.05666 Eigenvalues --- 0.05721 0.05788 0.05952 0.06585 0.07107 Eigenvalues --- 0.07390 0.08366 0.08886 0.09314 0.12330 Eigenvalues --- 0.13220 0.14397 0.14929 0.15175 0.15439 Eigenvalues --- 0.15958 0.15987 0.16005 0.16013 0.16021 Eigenvalues --- 0.16035 0.16088 0.16154 0.16347 0.16762 Eigenvalues --- 0.18528 0.19016 0.19921 0.21401 0.21882 Eigenvalues --- 0.21957 0.22451 0.22725 0.23418 0.23480 Eigenvalues --- 0.24041 0.24316 0.24610 0.24710 0.24979 Eigenvalues --- 0.25175 0.25494 0.25950 0.26815 0.27141 Eigenvalues --- 0.27880 0.28403 0.29717 0.30254 0.31326 Eigenvalues --- 0.32551 0.33013 0.33816 0.34428 0.34452 Eigenvalues --- 0.34499 0.34557 0.34779 0.35074 0.35261 Eigenvalues --- 0.35314 0.35406 0.35436 0.35496 0.35553 Eigenvalues --- 0.35636 0.35681 0.35858 0.36052 0.36292 Eigenvalues --- 0.37142 0.41016 0.41896 0.42607 0.42726 Eigenvalues --- 0.43336 0.43761 0.44196 0.45325 0.46071 Eigenvalues --- 0.46347 0.46588 0.47367 0.47671 0.47784 Eigenvalues --- 0.48224 0.49054 0.49359 0.51296 0.52189 Eigenvalues --- 0.53279 0.54567 0.55686 0.57039 0.61110 Eigenvalues --- 0.63679 0.64752 1.26835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.04766924D-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: 0.12310 0.87690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 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0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 0.00000 2.11046 A73 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0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D28 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D30 -0.92487 -0.00000 -0.00001 0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 -0.00001 0.00000 -0.00000 1.24385 D32 -2.99116 -0.00000 -0.00001 0.00000 -0.00000 -2.99116 D33 -2.99538 -0.00000 -0.00001 0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00001 0.00000 -0.00000 -0.82666 D35 1.22152 -0.00000 -0.00001 0.00000 -0.00000 1.22151 D36 1.17175 0.00000 -0.00001 0.00000 -0.00000 1.17175 D37 -2.94271 0.00000 -0.00001 0.00000 -0.00000 -2.94271 D38 -0.89454 -0.00000 -0.00001 0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 0.00000 -0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 0.00000 -0.91810 D41 -3.01914 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 -0.00000 0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 -0.00000 0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 0.00000 -0.00000 -2.01134 D52 -0.98665 0.00000 -0.00000 0.00000 -0.00000 -0.98665 D53 2.15880 0.00000 -0.00000 0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 -0.00000 0.00000 -0.00000 1.12699 D55 -0.97566 -0.00000 -0.00000 0.00000 -0.00000 -0.97566 D56 -3.06428 -0.00000 -0.00000 0.00000 -0.00000 -3.06429 D57 -1.06933 0.00000 -0.00000 0.00000 -0.00000 -1.06934 D58 3.11120 0.00000 -0.00000 0.00000 -0.00000 3.11120 D59 1.02258 0.00000 -0.00000 0.00000 -0.00000 1.02258 D60 -3.11719 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 -0.00000 -0.00000 -0.00001 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D106 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 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=-3.605118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699225 2.560504 2 9 0 -3.564196 -1.141123 1.726125 3 9 0 -6.997834 -1.095845 -1.446804 4 8 0 -0.865137 0.299088 -1.248633 5 7 0 -2.138667 2.031012 0.744888 6 7 0 1.551827 -1.018688 0.226077 7 7 0 -1.836892 2.740388 -0.362846 8 7 0 -3.519329 3.728126 0.763288 9 7 0 8.662021 0.908823 -1.677645 10 6 0 -1.555349 -0.206463 -0.134786 11 6 0 -0.883258 -1.559382 0.254226 12 6 0 -1.436210 0.798075 1.034068 13 6 0 -3.029949 -0.451158 -0.476842 14 6 0 -0.800266 -2.502920 -0.946773 15 6 0 0.480485 -1.380409 0.864377 16 6 0 -3.962136 -0.902160 0.458147 17 6 0 -3.507682 -0.230952 -1.770221 18 6 0 2.651603 -0.963637 1.052157 19 6 0 -5.296489 -1.126402 0.164196 20 6 0 -4.838478 -0.441993 -2.116397 21 6 0 -3.143223 2.630373 1.400114 22 6 0 2.402604 -1.301841 2.359310 23 6 0 -5.711757 -0.886711 -1.136774 24 6 0 3.948687 -0.565170 0.487654 25 6 0 -2.694742 3.745796 -0.308737 26 6 0 5.110000 -0.509822 1.272890 27 6 0 4.036714 -0.229525 -0.871121 28 6 0 6.322515 -0.131790 0.722085 29 6 0 5.244355 0.149993 -1.433809 30 6 0 6.396687 0.200998 -0.638257 31 6 0 7.645455 0.591217 -1.211217 32 1 0 -1.524018 -2.012521 1.016870 33 1 0 -0.379392 1.029936 1.189475 34 1 0 -1.852690 0.390283 1.955056 35 1 0 -0.145850 -2.084472 -1.712894 36 1 0 -1.791235 -2.664036 -1.378803 37 1 0 -0.399254 -3.470738 -0.634989 38 1 0 -1.068407 1.252688 -1.303752 39 1 0 -2.801793 0.108805 -2.519681 40 1 0 -5.983363 -1.475449 0.925918 41 1 0 -5.196859 -0.267906 -3.124653 42 1 0 -3.555697 2.243206 2.321509 43 1 0 3.085089 -1.341543 3.196197 44 1 0 -2.716492 4.514507 -1.069130 45 1 0 5.073550 -0.764653 2.326791 46 1 0 3.139899 -0.270816 -1.478745 47 1 0 7.214241 -0.092795 1.338426 48 1 0 5.301325 0.407650 -2.486065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595137 4.267119 6.292462 0.000000 5 N 5.055926 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332806 8.712129 3.122982 4.815556 7 N 5.912216 4.734290 6.521271 2.772881 1.349577 8 N 7.136066 4.963734 6.344699 4.780258 2.187867 9 N 9.345860 12.855672 15.789333 9.556284 11.125773 10 C 3.848771 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653933 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417631 2.906574 14 C 3.918409 4.078992 6.374930 2.818967 5.020914 15 C 1.746932 4.142380 7.832484 3.015994 4.302561 16 C 5.222129 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254750 9.968647 4.388117 5.657652 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646686 21 C 5.937875 3.808896 6.070229 4.200050 1.340778 22 C 1.710429 6.002454 10.143825 5.124291 5.859813 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636029 11.128794 5.189849 6.622855 25 C 7.053739 5.364569 6.576724 4.013808 2.088021 26 C 4.698072 8.708940 12.423357 6.535646 7.699207 27 C 4.973002 8.083967 11.083464 4.944704 6.771768 28 C 6.072588 9.988688 13.530158 7.465368 8.733260 29 C 6.289889 9.446837 12.305425 6.114116 7.924265 30 C 6.761257 10.325250 13.481423 7.288091 8.838230 31 C 8.185532 11.716879 14.742035 8.515687 10.081092 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256724 3.891589 7.434560 2.591227 2.072404 34 H 3.393050 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939823 6.928050 2.532642 5.191264 36 H 4.786744 3.886287 5.438062 3.107202 5.164712 37 H 3.830529 4.584628 7.059775 3.847752 5.932864 38 H 5.192031 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846040 40 H 6.933694 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754445 5.441591 42 H 5.843726 3.436312 6.098997 4.874897 2.130430 43 H 2.445228 6.812802 11.103296 6.168668 6.683612 44 H 7.988086 6.365391 7.067431 4.607547 3.129264 45 H 4.428416 8.666786 12.651799 7.013074 7.895203 46 H 4.905286 7.481545 10.171299 4.051920 6.173023 47 H 6.770905 10.836236 14.517118 8.492514 9.609357 48 H 7.114108 9.936735 12.434222 6.290332 8.272112 6 7 8 9 10 6 N 0.000000 7 N 5.095184 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608831 10.738272 12.739384 0.000000 10 C 3.231791 2.969041 4.488289 10.393215 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589129 2.425797 3.605261 10.456573 1.545803 13 C 4.669996 3.409156 4.386779 11.831891 1.533403 14 C 3.018420 5.376601 7.010246 10.085090 2.550135 15 C 1.298477 4.884392 6.488903 8.867919 2.553645 16 C 5.520074 4.296376 4.661410 12.930994 2.574527 17 C 5.495850 3.687967 4.700330 12.223311 2.546930 18 C 1.376571 5.989042 7.757351 6.861708 4.436282 19 C 6.849442 5.215232 5.204196 14.225839 3.864169 20 C 6.830502 4.712962 5.236663 13.575002 3.842030 21 C 6.061147 2.196960 1.323656 12.320719 3.595121 22 C 2.314019 6.459340 7.932033 7.769449 4.804764 23 C 7.391511 5.363710 5.451028 14.495584 4.329254 24 C 2.453373 6.717364 8.618563 5.392281 5.550722 25 C 6.404661 1.322755 1.352588 11.785516 4.116895 26 C 3.743709 7.842117 9.627316 4.830638 6.819124 27 C 2.828654 6.601362 8.684934 4.831126 5.640381 28 C 4.877712 8.717935 10.571780 3.509255 7.924679 29 C 4.213764 7.615850 9.717635 3.509376 6.931847 30 C 5.070245 8.620683 10.617549 2.590961 7.978370 31 C 6.464512 9.759794 11.763982 1.162684 9.297838 32 H 3.327744 4.958996 6.082812 10.933894 2.142228 33 H 2.975669 2.731237 4.161859 9.485895 2.159913 34 H 4.070049 3.300896 3.916529 11.136630 2.193617 35 H 2.788836 5.287866 7.162272 9.302668 2.829140 36 H 4.056954 5.499277 6.959497 11.051027 2.764578 37 H 3.249723 6.381140 7.969548 10.118023 3.498893 38 H 3.790139 1.920709 4.050613 9.743678 1.932024 39 H 5.269197 3.536693 4.938849 11.522503 2.709380 40 H 7.581391 6.052058 5.759783 15.064878 4.726809 41 H 7.572043 5.288364 5.822240 13.983815 4.712078 42 H 6.412300 3.226026 2.152757 12.924644 4.004454 43 H 3.358086 7.318117 8.674038 7.740843 5.823875 44 H 7.107205 2.102387 2.149581 11.951644 4.950637 45 H 4.108536 8.202053 9.821771 5.631443 7.093183 46 H 2.446979 5.922924 8.084774 5.650215 4.884232 47 H 5.844445 9.635573 11.407881 3.492276 8.893199 48 H 4.842405 7.804093 9.969343 3.492706 7.274588 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451312 5.905973 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831674 5.824792 20 C 4.744700 4.799856 2.441106 4.682157 6.169036 21 C 4.896381 2.530849 3.609934 6.111303 5.431818 22 C 3.910831 4.571915 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526271 24 C 4.938687 5.581588 7.045893 5.325881 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679858 8.326090 6.620468 4.728341 27 C 5.219296 5.885457 7.081123 5.345131 4.121074 28 C 7.360711 7.820473 9.434405 7.690341 5.975667 29 C 6.581722 7.151250 8.351125 6.619109 5.506201 30 C 7.542749 8.031653 9.450547 7.694316 6.305569 31 C 8.916925 9.357390 10.751284 8.998546 7.715711 32 H 1.094319 2.812020 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125482 35 H 2.165421 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782053 3.746072 39 H 3.762736 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605993 6.464840 41 H 5.629555 5.707342 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920048 6.387470 5.616457 43 H 4.944738 5.449304 7.188720 5.797326 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818375 8.580521 6.945467 4.859429 46 H 4.566113 5.328934 6.253268 4.559626 3.714014 47 H 8.300353 8.701528 10.409950 8.675435 6.872128 48 H 7.044677 7.611711 8.613052 6.933271 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814649 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286144 6.827737 4.503044 4.967814 22 C 6.654628 7.289123 1.372965 8.007829 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918052 7.797893 1.469648 9.267841 9.165725 25 C 4.878309 4.314086 7.253565 5.543561 5.039923 26 C 9.117093 9.143453 2.509658 10.483529 10.510189 27 C 8.136399 7.597783 2.481219 9.433183 8.964647 28 C 10.316839 10.141706 3.778426 11.674833 11.520458 29 C 9.457590 8.766781 3.760659 10.737420 10.123236 30 C 10.474936 9.978199 4.270776 11.795605 11.350210 31 C 11.821723 11.197362 5.699034 13.127677 12.559278 32 H 2.736693 3.857044 4.305487 3.967845 4.823853 33 H 4.135685 4.487297 3.630444 5.466153 5.742718 34 H 2.891524 4.123424 4.789257 4.167405 5.117064 35 H 4.547013 3.839368 4.089929 5.565110 4.988117 36 H 3.345355 3.003215 5.342259 4.126981 3.842813 37 H 4.526220 4.631122 4.294153 5.487943 5.574457 38 H 4.015138 2.892896 4.929592 5.068690 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842301 2.165449 8.917855 3.400511 1.084124 42 H 3.678402 4.781842 7.101104 4.363326 5.343298 43 H 7.573200 8.328467 2.219827 8.915726 9.582054 44 H 5.764069 4.861778 7.957787 6.324344 5.492402 45 H 9.227912 9.524069 2.744105 10.599310 10.867121 46 H 7.388440 6.654088 2.669063 8.637356 8.005648 47 H 11.240168 11.164337 4.653813 12.608153 12.542957 48 H 9.807940 8.861087 4.628225 11.031358 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040144 8.845213 0.000000 24 C 7.831938 2.536957 9.801343 0.000000 25 C 2.089372 7.653761 5.590005 7.959511 0.000000 26 C 8.831347 3.022846 11.093194 1.402964 9.029165 27 C 8.055372 3.775693 9.774208 1.402382 7.837854 28 C 9.883797 4.406271 12.200367 2.424425 9.869609 29 C 9.194284 4.956927 11.009059 2.425332 8.787767 30 C 10.053194 5.215040 12.167418 2.801321 9.763619 31 C 11.285955 6.619655 13.438933 4.229598 10.848295 32 H 4.932055 4.210175 4.841775 5.685542 6.023790 33 H 3.200707 3.813817 6.125282 4.665746 3.870579 34 H 2.644134 4.597198 5.107106 6.059878 4.134403 35 H 6.395689 4.867234 5.722401 4.890390 6.516176 36 H 6.130336 5.780774 4.311375 6.390274 6.561046 37 H 6.992465 4.639003 5.928884 5.348574 7.579847 38 H 3.676108 5.656108 5.115234 5.628940 3.138568 39 H 4.673293 7.271879 3.372147 7.420733 4.257633 40 H 5.014881 8.509359 2.162193 9.983301 6.292917 41 H 5.752475 9.428399 2.144692 9.837588 5.504524 42 H 1.081204 6.933263 5.138551 8.219840 3.149161 43 H 7.602230 1.080621 9.816619 2.946992 8.460025 44 H 3.135160 8.472854 6.176515 8.523574 1.081474 45 H 8.938696 2.724625 11.328461 2.165072 9.361438 46 H 7.495488 4.041941 8.879645 2.146511 7.179494 47 H 10.709645 5.065160 13.184777 3.407462 10.753412 48 H 9.557890 5.899373 11.170673 3.408667 8.934263 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516194 8.389081 33 H 5.701863 5.033318 6.817890 6.267572 7.067036 34 H 7.053693 6.561746 8.284126 7.868303 8.649470 35 H 6.246469 4.652230 7.182049 5.841663 7.013060 36 H 7.700595 6.336370 8.755509 7.577686 8.706257 37 H 6.539030 5.499003 7.627083 6.752639 7.724408 38 H 6.922300 5.333515 7.787587 6.409665 7.568128 39 H 8.795610 7.042542 9.686068 8.119194 9.389371 40 H 11.140715 10.255906 12.380694 11.587581 12.590582 41 H 11.208401 9.504670 12.145447 10.585488 11.866438 42 H 9.152763 8.599534 10.284835 9.794124 10.582097 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590772 8.255352 10.319892 9.086092 10.091682 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387728 3.255227 0.000000 34 H 10.014011 2.600324 1.779291 0.000000 35 H 8.253207 3.058780 4.263546 4.742528 0.000000 36 H 9.983781 2.497023 4.715377 4.521864 1.776177 37 H 9.030441 2.473889 4.856452 4.871169 1.774211 38 H 8.739422 4.031682 2.596255 3.461022 3.486424 39 H 10.539914 4.317398 4.524859 4.582936 3.537712 40 H 13.949306 4.492491 6.144176 4.647853 6.435122 41 H 13.012470 5.803934 6.595763 6.117200 5.550286 42 H 11.860650 4.892955 3.583634 2.543196 6.828782 43 H 6.630068 5.142329 4.653329 5.377854 5.923688 44 H 11.080719 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852232 7.031704 6.730758 46 H 4.595074 5.568999 4.603995 6.095407 3.760362 47 H 2.674790 8.952425 7.677629 9.100705 8.212689 48 H 2.674674 8.044444 6.794658 8.420438 6.039882 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164093 4.705039 2.406570 0.000000 40 H 4.929342 6.131874 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394268 7.166112 4.506690 5.344264 4.655065 43 H 6.816022 5.599295 6.650647 8.332476 9.349274 44 H 7.244548 8.325996 3.662061 4.639135 7.108603 45 H 8.028970 6.785766 7.414455 9.288285 11.167945 46 H 5.482115 4.845311 4.479009 6.044118 9.511438 47 H 9.751575 8.559800 8.797368 10.735296 13.276244 48 H 7.808053 7.138976 6.533409 8.108696 11.938671 41 42 43 44 45 41 H 0.000000 42 H 6.217699 0.000000 43 H 10.473610 7.597074 0.000000 44 H 5.766183 4.166474 9.281416 0.000000 45 H 11.638140 9.138443 2.245583 10.004328 0.000000 46 H 8.497680 8.098966 4.796305 7.573930 4.297090 47 H 13.190343 11.064127 4.696869 11.209060 2.451697 48 H 10.539262 10.243479 6.345035 9.119176 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640254835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2610 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2400 899. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000471 -0.000002916 -0.000001949 2 9 0.000000286 -0.000002223 -0.000000777 3 9 -0.000000133 0.000001185 -0.000000230 4 8 -0.000000143 0.000001388 0.000000547 5 7 0.000000030 -0.000001036 0.000002659 6 7 0.000000110 -0.000000206 -0.000001309 7 7 -0.000000265 0.000000282 0.000003503 8 7 -0.000000128 -0.000001063 0.000004738 9 7 -0.000000256 0.000002468 -0.000000001 10 6 -0.000000038 0.000000053 0.000000069 11 6 0.000000156 -0.000000382 -0.000001560 12 6 0.000000070 -0.000001271 0.000001191 13 6 -0.000000026 0.000000335 -0.000000006 14 6 0.000000035 0.000001017 -0.000002652 15 6 0.000000165 -0.000000973 -0.000001484 16 6 0.000000103 -0.000000827 -0.000000314 17 6 -0.000000243 0.000001788 0.000000271 18 6 0.000000204 -0.000001064 -0.000001288 19 6 0.000000099 -0.000000548 -0.000000480 20 6 -0.000000278 0.000002086 0.000000246 21 6 0.000000004 -0.000001844 0.000003543 22 6 0.000000386 -0.000002541 -0.000001730 23 6 -0.000000061 0.000000926 -0.000000188 24 6 0.000000083 -0.000000334 -0.000001032 25 6 -0.000000302 0.000000151 0.000004829 26 6 0.000000215 -0.000001156 -0.000001145 27 6 -0.000000083 0.000001266 -0.000000719 28 6 0.000000106 -0.000000431 -0.000000945 29 6 -0.000000138 0.000001978 -0.000000384 30 6 -0.000000052 0.000001123 -0.000000512 31 6 -0.000000334 0.000001821 -0.000000160 32 1 0.000000257 -0.000001288 -0.000001996 33 1 0.000000104 -0.000001417 0.000001345 34 1 0.000000218 -0.000002393 0.000000817 35 1 -0.000000092 0.000001933 -0.000002268 36 1 -0.000000023 0.000001445 -0.000002712 37 1 0.000000132 0.000000681 -0.000003813 38 1 -0.000000263 0.000001390 0.000001692 39 1 -0.000000341 0.000002689 0.000000602 40 1 0.000000207 -0.000001469 -0.000000796 41 1 -0.000000390 0.000003224 0.000000495 42 1 0.000000136 -0.000002930 0.000003188 43 1 0.000000488 -0.000003487 -0.000001833 44 1 -0.000000428 0.000001010 0.000005655 45 1 0.000000356 -0.000002374 -0.000001432 46 1 -0.000000193 0.000001876 -0.000000618 47 1 0.000000162 -0.000001109 -0.000000945 48 1 -0.000000373 0.000003169 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001528 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 0.000000020 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 63 DE= -1.55D-11 DEPred=-3.61D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00060 0.00175 0.00280 0.00306 0.00500 Eigenvalues --- 0.00539 0.01017 0.01227 0.01422 0.01504 Eigenvalues --- 0.01807 0.01866 0.01901 0.01985 0.02068 Eigenvalues --- 0.02099 0.02139 0.02161 0.02165 0.02180 Eigenvalues --- 0.02196 0.02204 0.02210 0.02222 0.02239 Eigenvalues --- 0.02262 0.02269 0.02278 0.02308 0.02473 Eigenvalues --- 0.02519 0.02915 0.03320 0.03917 0.04595 Eigenvalues --- 0.04875 0.05024 0.05352 0.05597 0.05669 Eigenvalues --- 0.05724 0.05800 0.05975 0.06562 0.07109 Eigenvalues --- 0.07360 0.08376 0.08884 0.09310 0.12305 Eigenvalues --- 0.13236 0.14418 0.14921 0.14991 0.15463 Eigenvalues --- 0.15959 0.15988 0.16005 0.16013 0.16021 Eigenvalues --- 0.16035 0.16070 0.16164 0.16370 0.16721 Eigenvalues --- 0.18534 0.18889 0.19840 0.21380 0.21765 Eigenvalues --- 0.21987 0.22450 0.22726 0.23416 0.23494 Eigenvalues --- 0.24031 0.24335 0.24583 0.24718 0.24979 Eigenvalues --- 0.25168 0.25505 0.25941 0.26771 0.27166 Eigenvalues --- 0.27932 0.28438 0.29724 0.30230 0.31269 Eigenvalues --- 0.32515 0.33042 0.33812 0.34428 0.34452 Eigenvalues --- 0.34502 0.34560 0.34784 0.35083 0.35254 Eigenvalues --- 0.35301 0.35407 0.35434 0.35496 0.35551 Eigenvalues --- 0.35630 0.35668 0.35855 0.36057 0.36288 Eigenvalues --- 0.37168 0.40969 0.41892 0.42604 0.42786 Eigenvalues --- 0.43332 0.43718 0.44203 0.45340 0.46114 Eigenvalues --- 0.46317 0.46592 0.47367 0.47676 0.47782 Eigenvalues --- 0.48230 0.49022 0.49447 0.51262 0.52226 Eigenvalues --- 0.53300 0.54551 0.55706 0.57041 0.61092 Eigenvalues --- 0.63677 0.64781 1.26845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.63134503D-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: 0.79570 0.20430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.686517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560513 2 9 0 -3.564200 -1.141132 1.726120 3 9 0 -6.997827 -1.095857 -1.446822 4 8 0 -0.865135 0.299098 -1.248623 5 7 0 -2.138680 2.031013 0.744896 6 7 0 1.551830 -1.018686 0.226079 7 7 0 -1.836900 2.740393 -0.362835 8 7 0 -3.519350 3.728120 0.763290 9 7 0 8.662028 0.908793 -1.677660 10 6 0 -1.555350 -0.206457 -0.134780 11 6 0 -0.883255 -1.559375 0.254232 12 6 0 -1.436220 0.798078 1.034076 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800262 -2.502913 -0.946767 15 6 0 0.480488 -1.380398 0.864383 16 6 0 -3.962136 -0.902166 0.458142 17 6 0 -3.507677 -0.230948 -1.770222 18 6 0 2.651606 -0.963628 1.052159 19 6 0 -5.296487 -1.126412 0.164185 20 6 0 -4.838471 -0.441994 -2.116404 21 6 0 -3.143243 2.630367 1.400115 22 6 0 2.402605 -1.301817 2.359316 23 6 0 -5.711751 -0.886719 -1.136786 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694755 3.745798 -0.308729 26 6 0 5.110007 -0.509833 1.272884 27 6 0 4.036715 -0.229521 -0.871121 28 6 0 6.322523 -0.131809 0.722075 29 6 0 5.244357 0.149990 -1.433814 30 6 0 6.396693 0.200983 -0.638266 31 6 0 7.645461 0.591194 -1.211230 32 1 0 -1.524014 -2.012516 1.016876 33 1 0 -0.379403 1.029943 1.189489 34 1 0 -1.852702 0.390283 1.955062 35 1 0 -0.145846 -2.084464 -1.712888 36 1 0 -1.791230 -2.664033 -1.378796 37 1 0 -0.399246 -3.470730 -0.634983 38 1 0 -1.068407 1.252698 -1.303740 39 1 0 -2.801786 0.108815 -2.519679 40 1 0 -5.983363 -1.475465 0.925903 41 1 0 -5.196849 -0.267905 -3.124661 42 1 0 -3.555722 2.243196 2.321507 43 1 0 3.085090 -1.341509 3.196204 44 1 0 -2.716504 4.514510 -1.069120 45 1 0 5.073560 -0.764669 2.326784 46 1 0 3.139898 -0.270803 -1.478743 47 1 0 7.214252 -0.092824 1.338413 48 1 0 5.301325 0.407650 -2.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055915 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712128 3.122982 4.815568 7 N 5.912202 4.734294 6.521273 2.772881 1.349577 8 N 7.136056 4.963736 6.344694 4.780256 2.187867 9 N 9.345860 12.855682 15.789330 9.556287 11.125800 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653922 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078986 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254756 9.968648 4.388113 5.657661 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937866 3.808896 6.070223 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124283 5.859810 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636037 11.128794 5.189848 6.622870 25 C 7.053726 5.364571 6.576724 4.013808 2.088021 26 C 4.698072 8.708951 12.423360 6.535647 7.699229 27 C 4.973002 8.083972 11.083460 4.944702 6.771782 28 C 6.072588 9.988700 13.530159 7.465370 8.733285 29 C 6.289889 9.446843 12.305420 6.114116 7.924283 30 C 6.761257 10.325259 13.481421 7.288093 8.838254 31 C 8.185532 11.716889 14.742033 8.515689 10.081117 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256708 3.891589 7.434560 2.591227 2.072404 34 H 3.393043 2.308001 6.344583 3.353684 2.058709 35 H 4.383499 4.939817 6.928042 2.532644 5.191266 36 H 4.786748 3.886277 5.438056 3.107208 5.164711 37 H 3.830538 4.584622 7.059771 3.847754 5.932864 38 H 5.192020 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324309 3.846037 40 H 6.933699 2.569917 2.608268 5.837285 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843720 3.436311 6.098988 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168659 6.683606 44 H 7.988071 6.365394 7.067432 4.607547 3.129264 45 H 4.428416 8.666800 12.651805 7.013075 7.895227 46 H 4.905286 7.481547 10.171293 4.051917 6.173030 47 H 6.770905 10.836249 14.517121 8.492517 9.609385 48 H 7.114108 9.936739 12.434215 6.290332 8.272128 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608831 10.738297 12.739420 0.000000 10 C 3.231796 2.969042 4.488288 10.393222 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589141 2.425797 3.605261 10.456595 1.545803 13 C 4.669998 3.409157 4.386776 11.831894 1.533403 14 C 3.018416 5.376603 7.010244 10.085081 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296379 4.661409 12.930999 2.574527 17 C 5.495850 3.687968 4.700324 12.223309 2.546930 18 C 1.376571 5.989046 7.757361 6.861708 4.436283 19 C 6.849444 5.215235 5.204193 14.225842 3.864169 20 C 6.830501 4.712963 5.236656 13.574998 3.842030 21 C 6.061161 2.196960 1.323656 12.320753 3.595120 22 C 2.314018 6.459332 7.932032 7.769449 4.804762 23 C 7.391511 5.363713 5.451023 14.495583 4.329254 24 C 2.453373 6.717375 8.618581 5.392281 5.550726 25 C 6.404671 1.322755 1.352588 11.785546 4.116895 26 C 3.743709 7.842134 9.627344 4.830638 6.819131 27 C 2.828654 6.601371 8.684950 4.831126 5.640383 28 C 4.877712 8.717956 10.571813 3.509255 7.924686 29 C 4.213763 7.615865 9.717657 3.509375 6.931851 30 C 5.070244 8.620703 10.617578 2.590961 7.978376 31 C 6.464512 9.759816 11.764015 1.162684 9.297845 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975685 2.731236 4.161860 9.485921 2.159913 34 H 4.070063 3.300896 3.916529 11.136654 2.193617 35 H 2.788832 5.287869 7.162271 9.302659 2.829140 36 H 4.056950 5.499280 6.959494 11.051018 2.764578 37 H 3.249715 6.381141 7.969546 10.118008 3.498893 38 H 3.790142 1.920709 4.050612 9.743687 1.932024 39 H 5.269195 3.536692 4.938842 11.522499 2.709380 40 H 7.581394 6.052062 5.759783 15.064883 4.726809 41 H 7.572041 5.288364 5.822231 13.983808 4.712078 42 H 6.412315 3.226026 2.152757 12.924681 4.004452 43 H 3.358086 7.318106 8.674033 7.740843 5.823871 44 H 7.107213 2.102387 2.149581 11.951673 4.950637 45 H 4.108536 8.202071 9.821801 5.631443 7.093190 46 H 2.446979 5.922927 8.084781 5.650215 4.884233 47 H 5.844444 9.635597 11.407918 3.492276 8.893207 48 H 4.842405 7.804106 9.969361 3.492705 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581602 7.045895 5.325876 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679876 8.326095 6.620460 4.728341 27 C 5.219295 5.885470 7.081123 5.345127 4.121074 28 C 7.360711 7.820493 9.434410 7.690333 5.975667 29 C 6.581722 7.151266 8.351125 6.619103 5.506201 30 C 7.542749 8.031673 9.450550 7.694308 6.305569 31 C 8.916924 9.357410 10.751288 8.998537 7.715711 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234878 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762738 3.868983 2.130448 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920042 6.387466 5.616461 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481060 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818395 8.580527 6.945459 4.859429 46 H 4.566112 5.328941 6.253266 4.559624 3.714014 47 H 8.300352 8.701551 10.409956 8.675426 6.872127 48 H 7.044676 7.611725 8.613051 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286138 6.827749 4.503041 4.967807 22 C 6.654631 7.289121 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797892 1.469647 9.267844 9.165723 25 C 4.878311 4.314083 7.253570 5.543563 5.039921 26 C 9.117100 9.143454 2.509658 10.483535 10.510190 27 C 8.136401 7.597779 2.481219 9.433183 8.964642 28 C 10.316846 10.141706 3.778426 11.674839 11.520458 29 C 9.457592 8.766777 3.760659 10.737420 10.123230 30 C 10.474941 9.978198 4.270776 11.795608 11.350207 31 C 11.821728 11.197361 5.699034 13.127679 12.559275 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891523 4.123423 4.789269 4.167404 5.117063 35 H 4.547007 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003216 5.342257 4.126971 3.842811 37 H 4.526215 4.631123 4.294148 5.487938 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781834 7.101118 4.363319 5.343289 43 H 7.573203 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957790 6.324347 5.492401 45 H 9.227921 9.524072 2.744105 10.599319 10.867124 46 H 7.388439 6.654082 2.669063 8.637353 8.005641 47 H 11.240176 11.164339 4.653813 12.608160 12.542958 48 H 9.807941 8.861081 4.628224 11.031356 10.182043 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831958 2.536957 9.801343 0.000000 25 C 2.089372 7.653755 5.590005 7.959525 0.000000 26 C 8.831375 3.022846 11.093197 1.402964 9.029187 27 C 8.055388 3.775693 9.774205 1.402382 7.837866 28 C 9.883829 4.406271 12.200369 2.424425 9.869635 29 C 9.194306 4.956927 11.009055 2.425332 8.787785 30 C 10.053223 5.215040 12.167417 2.801321 9.763643 31 C 11.285987 6.619655 13.438932 4.229597 10.848323 32 H 4.932052 4.210176 4.841779 5.685542 6.023789 33 H 3.200708 3.813813 6.125282 4.665764 3.870579 34 H 2.644134 4.597201 5.107105 6.059895 4.134403 35 H 6.395687 4.867236 5.722393 4.890385 6.516176 36 H 6.130331 5.780776 4.311369 6.390270 6.561046 37 H 6.992463 4.639007 5.928881 5.348565 7.579847 38 H 3.676106 5.656099 5.115235 5.628943 3.138567 39 H 4.673287 7.271875 3.372147 7.420730 4.257629 40 H 5.014879 8.509365 2.162193 9.983305 6.292919 41 H 5.752467 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933268 5.138542 8.219863 3.149161 43 H 7.602228 1.080621 9.816621 2.946992 8.460015 44 H 3.135160 8.472846 6.176517 8.523585 1.081474 45 H 8.938727 2.724626 11.328466 2.165072 9.361462 46 H 7.495497 4.041941 8.879638 2.146511 7.179498 47 H 10.709682 5.065161 13.184781 3.407462 10.753442 48 H 9.557909 5.899373 11.170667 3.408667 8.934279 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701885 5.033336 6.817914 6.267592 7.067060 34 H 7.053715 6.561761 8.284149 7.868320 8.649491 35 H 6.246463 4.652226 7.182041 5.841657 7.013052 36 H 7.700589 6.336366 8.755501 7.577680 8.706250 37 H 6.539017 5.498996 7.627069 6.752629 7.724395 38 H 6.922305 5.333517 7.787595 6.409670 7.568135 39 H 8.795609 7.042536 9.686067 8.119189 9.389368 40 H 11.140723 10.255907 12.380702 11.587582 12.590587 41 H 11.208399 9.504663 12.145445 10.585480 11.866432 42 H 9.152794 8.599553 10.284870 9.794148 10.582129 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590792 8.255362 10.319916 9.086107 10.091704 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387753 3.255224 0.000000 34 H 10.014034 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263552 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521861 1.776177 37 H 9.030427 2.473889 4.856454 4.871168 1.774211 38 H 8.739431 4.031682 2.596255 3.461022 3.486426 39 H 10.539911 4.317402 4.524858 4.582935 3.537711 40 H 13.949311 4.492493 6.144177 4.647853 6.435114 41 H 13.012463 5.803939 6.595762 6.117198 5.550281 42 H 11.860685 4.892952 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653321 5.377855 5.923691 44 H 11.080746 6.955248 4.765036 5.186626 7.111201 45 H 4.579365 6.841123 5.852254 7.031728 6.730751 46 H 4.595074 5.568999 4.604007 6.095416 3.760360 47 H 2.674790 8.952424 7.677655 9.100731 8.212680 48 H 2.674674 8.044443 6.794678 8.420453 6.039877 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705042 2.406570 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506688 5.344256 4.655060 43 H 6.816025 5.599301 6.650635 8.332471 9.349280 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028963 6.785752 7.414461 9.288286 11.167956 46 H 5.482113 4.845308 4.479007 6.044110 9.511436 47 H 9.751567 8.559784 8.797377 10.735295 13.276253 48 H 7.808048 7.138968 6.533413 8.108689 11.938670 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766181 4.166474 9.281403 0.000000 45 H 11.638141 9.138478 2.245585 10.004349 0.000000 46 H 8.497670 8.098976 4.796305 7.573932 4.297090 47 H 13.190342 11.064168 4.696870 11.209088 2.451696 48 H 10.539252 10.243500 6.345035 9.119190 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638327995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3462 3227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3065 371. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000393 -0.000002919 -0.000001920 2 9 0.000000292 -0.000002226 -0.000000740 3 9 -0.000000114 0.000001187 -0.000000225 4 8 -0.000000255 0.000001330 0.000000587 5 7 -0.000000041 -0.000001004 0.000002735 6 7 0.000000048 -0.000000162 -0.000001186 7 7 -0.000000227 0.000000256 0.000003504 8 7 -0.000000147 -0.000001154 0.000004904 9 7 -0.000000292 0.000002458 0.000000017 10 6 0.000000015 0.000000021 0.000000061 11 6 0.000000123 -0.000000376 -0.000001577 12 6 0.000000071 -0.000001282 0.000001232 13 6 -0.000000067 0.000000322 -0.000000012 14 6 0.000000030 0.000001004 -0.000002653 15 6 0.000000253 -0.000000963 -0.000001600 16 6 0.000000163 -0.000000786 -0.000000437 17 6 -0.000000187 0.000001772 0.000000351 18 6 0.000000189 -0.000001056 -0.000001437 19 6 0.000000123 -0.000000548 -0.000000463 20 6 -0.000000232 0.000002100 0.000000225 21 6 0.000000015 -0.000001831 0.000003549 22 6 0.000000415 -0.000002579 -0.000001677 23 6 -0.000000152 0.000000914 -0.000000174 24 6 0.000000128 -0.000000325 -0.000001072 25 6 -0.000000270 0.000000174 0.000004707 26 6 0.000000123 -0.000001155 -0.000001151 27 6 -0.000000109 0.000001214 -0.000000668 28 6 0.000000097 -0.000000456 -0.000000814 29 6 -0.000000275 0.000001939 -0.000000412 30 6 -0.000000119 0.000001129 -0.000000522 31 6 -0.000000102 0.000001883 -0.000000256 32 1 0.000000254 -0.000001289 -0.000001999 33 1 0.000000066 -0.000001398 0.000001332 34 1 0.000000229 -0.000002375 0.000000800 35 1 -0.000000095 0.000001939 -0.000002256 36 1 -0.000000003 0.000001446 -0.000002705 37 1 0.000000137 0.000000683 -0.000003822 38 1 -0.000000238 0.000001397 0.000001669 39 1 -0.000000334 0.000002684 0.000000604 40 1 0.000000209 -0.000001467 -0.000000797 41 1 -0.000000404 0.000003227 0.000000478 42 1 0.000000169 -0.000002896 0.000003120 43 1 0.000000522 -0.000003489 -0.000001824 44 1 -0.000000439 0.000001047 0.000005623 45 1 0.000000355 -0.000002357 -0.000001438 46 1 -0.000000170 0.000001880 -0.000000598 47 1 0.000000202 -0.000001083 -0.000000942 48 1 -0.000000346 0.000003173 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000017 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 64 DE= 3.91D-11 DEPred=-1.69D-12 R=-2.32D+01 Trust test=-2.32D+01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00061 0.00172 0.00279 0.00310 0.00504 Eigenvalues --- 0.00536 0.01017 0.01225 0.01427 0.01504 Eigenvalues --- 0.01807 0.01868 0.01905 0.01989 0.02067 Eigenvalues --- 0.02097 0.02138 0.02163 0.02166 0.02181 Eigenvalues --- 0.02197 0.02205 0.02211 0.02223 0.02239 Eigenvalues --- 0.02262 0.02269 0.02278 0.02310 0.02473 Eigenvalues --- 0.02519 0.02908 0.03327 0.03921 0.04584 Eigenvalues --- 0.04877 0.05026 0.05375 0.05598 0.05675 Eigenvalues --- 0.05736 0.05797 0.05977 0.06566 0.07112 Eigenvalues --- 0.07346 0.08371 0.08888 0.09314 0.12334 Eigenvalues --- 0.13269 0.14348 0.14882 0.15170 0.15437 Eigenvalues --- 0.15958 0.15985 0.16005 0.16012 0.16020 Eigenvalues --- 0.16034 0.16083 0.16161 0.16345 0.16764 Eigenvalues --- 0.18547 0.19006 0.19894 0.21374 0.21833 Eigenvalues --- 0.21958 0.22450 0.22713 0.23418 0.23475 Eigenvalues --- 0.24036 0.24339 0.24587 0.24710 0.24978 Eigenvalues --- 0.25174 0.25503 0.25946 0.26810 0.27172 Eigenvalues --- 0.27921 0.28454 0.29733 0.30209 0.31334 Eigenvalues --- 0.32562 0.33001 0.33832 0.34429 0.34452 Eigenvalues --- 0.34499 0.34560 0.34780 0.35082 0.35259 Eigenvalues --- 0.35318 0.35407 0.35435 0.35497 0.35560 Eigenvalues --- 0.35646 0.35678 0.35860 0.36058 0.36293 Eigenvalues --- 0.37171 0.40991 0.41902 0.42605 0.42748 Eigenvalues --- 0.43342 0.43810 0.44211 0.45340 0.46059 Eigenvalues --- 0.46311 0.46592 0.47373 0.47677 0.47788 Eigenvalues --- 0.48259 0.49072 0.49392 0.51323 0.52220 Eigenvalues --- 0.53257 0.54559 0.55670 0.57054 0.61129 Eigenvalues --- 0.63697 0.64755 1.26847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.91100286D-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= 6.12400523D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 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D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.337977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699211 2.560506 2 9 0 -3.564197 -1.141132 1.726121 3 9 0 -6.997831 -1.095850 -1.446813 4 8 0 -0.865137 0.299096 -1.248627 5 7 0 -2.138675 2.031012 0.744896 6 7 0 1.551829 -1.018687 0.226076 7 7 0 -1.836899 2.740392 -0.362836 8 7 0 -3.519342 3.728122 0.763297 9 7 0 8.662028 0.908801 -1.677652 10 6 0 -1.555350 -0.206459 -0.134783 11 6 0 -0.883256 -1.559378 0.254226 12 6 0 -1.436216 0.798076 1.034073 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800263 -2.502913 -0.946775 15 6 0 0.480487 -1.380403 0.864377 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507681 -0.230947 -1.770221 18 6 0 2.651605 -0.963632 1.052156 19 6 0 -5.296488 -1.126409 0.164190 20 6 0 -4.838476 -0.441990 -2.116400 21 6 0 -3.143234 2.630368 1.400121 22 6 0 2.402604 -1.301829 2.359311 23 6 0 -5.711755 -0.886714 -1.136780 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694751 3.745798 -0.308726 26 6 0 5.110000 -0.509810 1.272891 27 6 0 4.036720 -0.229542 -0.871127 28 6 0 6.322516 -0.131784 0.722085 29 6 0 5.244362 0.149970 -1.433816 30 6 0 6.396692 0.200987 -0.638262 31 6 0 7.645462 0.591200 -1.211223 32 1 0 -1.524015 -2.012520 1.016869 33 1 0 -0.379399 1.029939 1.189484 34 1 0 -1.852696 0.390280 1.955060 35 1 0 -0.145847 -2.084463 -1.712895 36 1 0 -1.791232 -2.664031 -1.378805 37 1 0 -0.399249 -3.470731 -0.634993 38 1 0 -1.068409 1.252696 -1.303744 39 1 0 -2.801791 0.108815 -2.519679 40 1 0 -5.983362 -1.475460 0.925909 41 1 0 -5.196855 -0.267900 -3.124656 42 1 0 -3.555710 2.243197 2.321514 43 1 0 3.085089 -1.341527 3.196198 44 1 0 -2.716502 4.514511 -1.069117 45 1 0 5.073547 -0.764627 2.326795 46 1 0 3.139907 -0.270841 -1.478753 47 1 0 7.214240 -0.092780 1.338428 48 1 0 5.301335 0.407614 -2.486075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595132 4.267119 6.292462 0.000000 5 N 5.055918 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332809 8.712129 3.122983 4.815564 7 N 5.912207 4.734292 6.521271 2.772881 1.349577 8 N 7.136058 4.963736 6.344698 4.780257 2.187867 9 N 9.345860 12.855679 15.789335 9.556290 11.125794 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653926 2.961040 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918413 4.078989 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968648 4.388116 5.657657 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937868 3.808897 6.070227 4.200050 1.340778 22 C 1.710430 6.002456 10.143825 5.124287 5.859810 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636033 11.128795 5.189850 6.622864 25 C 7.053730 5.364571 6.576724 4.013808 2.088021 26 C 4.698071 8.708943 12.423357 6.535644 7.699210 27 C 4.973003 8.083974 11.083466 4.944712 6.771790 28 C 6.072588 9.988692 13.530158 7.465368 8.733267 29 C 6.289889 9.446845 12.305427 6.114125 7.924288 30 C 6.761257 10.325256 13.481424 7.288096 8.838247 31 C 8.185532 11.716886 14.742037 8.515692 10.081110 32 H 2.767224 2.329098 6.072287 3.303053 4.099015 33 H 3.256714 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939820 6.928047 2.532642 5.191265 36 H 4.786747 3.886283 5.438059 3.107204 5.164712 37 H 3.830535 4.584625 7.059773 3.847752 5.932864 38 H 5.192024 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846039 40 H 6.933696 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441590 42 H 5.843720 3.436313 6.098994 4.874896 2.130430 43 H 2.445228 6.812804 11.103296 6.168663 6.683608 44 H 7.988077 6.365393 7.067431 4.607547 3.129264 45 H 4.428415 8.666787 12.651798 7.013068 7.895198 46 H 4.905287 7.481553 10.171303 4.051934 6.173052 47 H 6.770904 10.836238 14.517117 8.492512 9.609360 48 H 7.114108 9.936744 12.434225 6.290345 8.272143 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966891 2.252643 0.000000 9 N 7.608832 10.738293 12.739410 0.000000 10 C 3.231794 2.969041 4.488289 10.393222 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589136 2.425797 3.605261 10.456588 1.545803 13 C 4.669997 3.409156 4.386778 11.831896 1.533403 14 C 3.018417 5.376602 7.010245 10.085084 2.550135 15 C 1.298477 4.884392 6.488904 8.867919 2.553644 16 C 5.520076 4.296377 4.661410 12.930999 2.574527 17 C 5.495850 3.687967 4.700328 12.223314 2.546930 18 C 1.376571 5.989045 7.757356 6.861708 4.436283 19 C 6.849443 5.215233 5.204195 14.225844 3.864169 20 C 6.830502 4.712961 5.236660 13.575004 3.842030 21 C 6.061155 2.196960 1.323656 12.320742 3.595121 22 C 2.314019 6.459335 7.932030 7.769449 4.804763 23 C 7.391511 5.363711 5.451026 14.495587 4.329254 24 C 2.453373 6.717372 8.618574 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785540 4.116895 26 C 3.743709 7.842118 9.627320 4.830638 6.819125 27 C 2.828655 6.601384 8.684959 4.831126 5.640389 28 C 4.877712 8.717941 10.571789 3.509255 7.924681 29 C 4.213764 7.615875 9.717664 3.509376 6.931856 30 C 5.070245 8.620699 10.617569 2.590961 7.978376 31 C 6.464513 9.759813 11.764006 1.162684 9.297845 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975678 2.731236 4.161859 9.485913 2.159913 34 H 4.070057 3.300896 3.916529 11.136646 2.193617 35 H 2.788833 5.287867 7.162272 9.302663 2.829140 36 H 4.056951 5.499278 6.959496 11.051021 2.764578 37 H 3.249718 6.381141 7.969547 10.118013 3.498893 38 H 3.790142 1.920709 4.050613 9.743689 1.932024 39 H 5.269197 3.536692 4.938846 11.522506 2.709380 40 H 7.581393 6.052060 5.759784 15.064883 4.726809 41 H 7.572042 5.288363 5.822236 13.983816 4.712078 42 H 6.412308 3.226026 2.152757 12.924668 4.004453 43 H 3.358086 7.318111 8.674033 7.740842 5.823873 44 H 7.107210 2.102387 2.149581 11.951669 4.950637 45 H 4.108536 8.202044 9.821764 5.631443 7.093180 46 H 2.446979 5.922955 8.084806 5.650215 4.884244 47 H 5.844445 9.635574 11.407885 3.492276 8.893199 48 H 4.842406 7.804126 9.969380 3.492706 7.274599 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450323 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609933 6.111302 5.431820 22 C 3.910831 4.571913 6.187087 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581596 7.045895 5.325878 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679861 8.326090 6.620467 4.728341 27 C 5.219296 5.885475 7.081129 5.345124 4.121074 28 C 7.360711 7.820479 9.434407 7.690340 5.975667 29 C 6.581722 7.151269 8.351131 6.619101 5.506201 30 C 7.542750 8.031667 9.450551 7.694311 6.305569 31 C 8.916925 9.357404 10.751289 8.998541 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629556 5.707342 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920046 6.387469 5.616459 43 H 4.944738 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356939 6.818371 8.580518 6.945469 4.859429 46 H 4.566113 5.328957 6.253277 4.559615 3.714015 47 H 8.300353 8.701531 10.409950 8.675434 6.872127 48 H 7.044677 7.611734 8.613060 6.933261 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286142 6.827743 4.503043 4.967811 22 C 6.654629 7.289122 1.372965 8.007830 8.555965 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797894 1.469647 9.267843 9.165725 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117094 9.143452 2.509658 10.483530 10.510188 27 C 8.136405 7.597787 2.481219 9.433187 8.964649 28 C 10.316841 10.141705 3.778426 11.674835 11.520458 29 C 9.457596 8.766785 3.760659 10.737425 10.123239 30 C 10.474940 9.978201 4.270776 11.795608 11.350212 31 C 11.821728 11.197365 5.699034 13.127681 12.559280 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630450 5.466153 5.742718 34 H 2.891524 4.123423 4.789263 4.167405 5.117063 35 H 4.547010 3.839366 4.089927 5.565107 4.988115 36 H 3.345352 3.003215 5.342258 4.126977 3.842812 37 H 4.526218 4.631122 4.294150 5.487940 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678401 4.781839 7.101110 4.363324 5.343294 43 H 7.573200 8.328465 2.219827 8.915727 9.582053 44 H 5.764070 4.861777 7.957789 6.324345 5.492402 45 H 9.227911 9.524066 2.744105 10.599310 10.867119 46 H 7.388448 6.654094 2.669063 8.637362 8.005653 47 H 11.240169 11.164335 4.653813 12.608154 12.542956 48 H 9.807948 8.861093 4.628225 11.031364 10.182055 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831950 2.536957 9.801344 0.000000 25 C 2.089372 7.653756 5.590005 7.959520 0.000000 26 C 8.831352 3.022845 11.093193 1.402964 9.029167 27 C 8.055395 3.775693 9.774211 1.402382 7.837878 28 C 9.883807 4.406271 12.200367 2.424425 9.869616 29 C 9.194311 4.956927 11.009062 2.425332 8.787795 30 C 10.053213 5.215040 12.167420 2.801321 9.763638 31 C 11.285977 6.619654 13.438936 4.229598 10.848318 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200707 3.813814 6.125282 4.665756 3.870579 34 H 2.644134 4.597198 5.107105 6.059888 4.134403 35 H 6.395688 4.867236 5.722398 4.890387 6.516176 36 H 6.130334 5.780776 4.311372 6.390271 6.561046 37 H 6.992464 4.639006 5.928883 5.348568 7.579847 38 H 3.676107 5.656103 5.115234 5.628944 3.138568 39 H 4.673291 7.271877 3.372147 7.420733 4.257631 40 H 5.014881 8.509361 2.162193 9.983303 6.292919 41 H 5.752472 9.428398 2.144692 9.837587 5.504522 42 H 1.081204 6.933263 5.138548 8.219852 3.149161 43 H 7.602227 1.080621 9.816620 2.946992 8.460019 44 H 3.135160 8.472849 6.176516 8.523582 1.081474 45 H 8.938692 2.724624 11.328459 2.165072 9.361430 46 H 7.495518 4.041941 8.879649 2.146510 7.179526 47 H 10.709651 5.065160 13.184777 3.407462 10.753414 48 H 9.557923 5.899373 11.170677 3.408667 8.934300 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516193 8.389081 33 H 5.701866 5.033340 6.817897 6.267594 7.067052 34 H 7.053698 6.561763 8.284134 7.868321 8.649483 35 H 6.246469 4.652223 7.182047 5.841655 7.013055 36 H 7.700594 6.336363 8.755507 7.577679 8.706252 37 H 6.539029 5.498990 7.627080 6.752625 7.724399 38 H 6.922298 5.333529 7.787588 6.409680 7.568136 39 H 8.795608 7.042546 9.686067 8.119198 9.389373 40 H 11.140717 10.255911 12.380697 11.587585 12.590586 41 H 11.208399 9.504672 12.145446 10.585489 11.866438 42 H 9.152769 8.599557 10.284845 9.794150 10.582117 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590773 8.255376 10.319898 9.086120 10.091701 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387745 3.255226 0.000000 34 H 10.014026 2.600323 1.779291 0.000000 35 H 8.253202 3.058780 4.263549 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030432 2.473889 4.856453 4.871169 1.774211 38 H 8.739432 4.031682 2.596255 3.461022 3.486425 39 H 10.539917 4.317400 4.524858 4.582935 3.537712 40 H 13.949310 4.492492 6.144176 4.647854 6.435119 41 H 13.012470 5.803937 6.595762 6.117199 5.550284 42 H 11.860673 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653325 5.377853 5.923690 44 H 11.080742 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852227 7.031703 6.730760 46 H 4.595074 5.568999 4.604023 6.095428 3.760350 47 H 2.674790 8.952425 7.677632 9.100710 8.212689 48 H 2.674674 8.044444 6.794686 8.420460 6.039872 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929337 6.131871 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394265 7.166111 4.506690 5.344261 4.655064 43 H 6.816024 5.599299 6.650641 8.332473 9.349276 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028972 6.785771 7.414447 9.288281 11.167946 46 H 5.482105 4.845292 4.479031 6.044125 9.511444 47 H 9.751575 8.559799 8.797366 10.735293 13.276246 48 H 7.808044 7.138958 6.533430 8.108703 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473609 7.597073 0.000000 44 H 5.766182 4.166474 9.281409 0.000000 45 H 11.638137 9.138441 2.245583 10.004318 0.000000 46 H 8.497683 8.098994 4.796306 7.573963 4.297090 47 H 13.190341 11.064134 4.696868 11.209060 2.451696 48 H 10.539265 10.243511 6.345035 9.119215 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637956863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000546 -0.000002867 -0.000001999 2 9 0.000000305 -0.000002234 -0.000000712 3 9 -0.000000128 0.000001188 -0.000000229 4 8 -0.000000163 0.000001380 0.000000566 5 7 -0.000000019 -0.000000979 0.000002634 6 7 0.000000106 -0.000000200 -0.000001399 7 7 -0.000000266 0.000000242 0.000003588 8 7 -0.000000221 -0.000001042 0.000004823 9 7 -0.000000329 0.000002437 0.000000032 10 6 -0.000000021 0.000000063 0.000000093 11 6 0.000000136 -0.000000373 -0.000001575 12 6 0.000000066 -0.000001255 0.000001205 13 6 -0.000000032 0.000000327 -0.000000020 14 6 0.000000026 0.000001008 -0.000002661 15 6 0.000000076 -0.000001006 -0.000001433 16 6 0.000000094 -0.000000799 -0.000000422 17 6 -0.000000238 0.000001787 0.000000295 18 6 0.000000238 -0.000001071 -0.000001122 19 6 0.000000062 -0.000000552 -0.000000512 20 6 -0.000000262 0.000002086 0.000000253 21 6 0.000000088 -0.000001916 0.000003523 22 6 0.000000345 -0.000002580 -0.000001698 23 6 -0.000000055 0.000000910 -0.000000142 24 6 0.000000090 -0.000000329 -0.000001034 25 6 -0.000000220 0.000000117 0.000004733 26 6 0.000000292 -0.000001141 -0.000001146 27 6 -0.000000125 0.000001250 -0.000000726 28 6 0.000000071 -0.000000461 -0.000000870 29 6 -0.000000158 0.000001988 -0.000000435 30 6 -0.000000141 0.000001096 -0.000000437 31 6 -0.000000108 0.000001893 -0.000000268 32 1 0.000000267 -0.000001286 -0.000001993 33 1 0.000000090 -0.000001426 0.000001341 34 1 0.000000235 -0.000002386 0.000000787 35 1 -0.000000092 0.000001931 -0.000002265 36 1 -0.000000017 0.000001443 -0.000002711 37 1 0.000000138 0.000000676 -0.000003813 38 1 -0.000000255 0.000001408 0.000001684 39 1 -0.000000349 0.000002687 0.000000604 40 1 0.000000217 -0.000001467 -0.000000797 41 1 -0.000000394 0.000003225 0.000000488 42 1 0.000000134 -0.000002915 0.000003172 43 1 0.000000469 -0.000003481 -0.000001881 44 1 -0.000000441 0.000001039 0.000005642 45 1 0.000000347 -0.000002377 -0.000001440 46 1 -0.000000206 0.000001887 -0.000000630 47 1 0.000000164 -0.000001107 -0.000000964 48 1 -0.000000359 0.000003181 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000028 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 65 DE= -3.82D-11 DEPred=-1.34D-12 R= 2.85D+01 Trust test= 2.85D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 ITU= 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00174 0.00282 0.00312 0.00504 Eigenvalues --- 0.00537 0.01018 0.01226 0.01426 0.01503 Eigenvalues --- 0.01808 0.01869 0.01906 0.01991 0.02068 Eigenvalues --- 0.02099 0.02139 0.02163 0.02166 0.02180 Eigenvalues --- 0.02197 0.02205 0.02211 0.02223 0.02239 Eigenvalues --- 0.02262 0.02269 0.02278 0.02310 0.02473 Eigenvalues --- 0.02519 0.02909 0.03329 0.03919 0.04597 Eigenvalues --- 0.04875 0.05028 0.05378 0.05598 0.05673 Eigenvalues --- 0.05729 0.05797 0.05974 0.06573 0.07108 Eigenvalues --- 0.07359 0.08369 0.08886 0.09313 0.12335 Eigenvalues --- 0.13292 0.14391 0.14865 0.15163 0.15439 Eigenvalues --- 0.15958 0.15986 0.16005 0.16012 0.16020 Eigenvalues --- 0.16035 0.16083 0.16165 0.16348 0.16776 Eigenvalues --- 0.18559 0.18985 0.19867 0.21360 0.21849 Eigenvalues --- 0.21959 0.22448 0.22712 0.23415 0.23480 Eigenvalues --- 0.24037 0.24343 0.24557 0.24712 0.24979 Eigenvalues --- 0.25175 0.25506 0.25951 0.26825 0.27192 Eigenvalues --- 0.27938 0.28453 0.29751 0.30253 0.31351 Eigenvalues --- 0.32608 0.33038 0.33829 0.34428 0.34452 Eigenvalues --- 0.34499 0.34560 0.34782 0.35087 0.35257 Eigenvalues --- 0.35324 0.35408 0.35435 0.35497 0.35561 Eigenvalues --- 0.35648 0.35696 0.35861 0.36056 0.36288 Eigenvalues --- 0.37190 0.41010 0.41900 0.42604 0.42762 Eigenvalues --- 0.43346 0.43825 0.44243 0.45346 0.46137 Eigenvalues --- 0.46340 0.46587 0.47370 0.47681 0.47790 Eigenvalues --- 0.48268 0.49096 0.49408 0.51355 0.52241 Eigenvalues --- 0.53269 0.54566 0.55685 0.57062 0.61143 Eigenvalues --- 0.63694 0.64770 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.18370644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.11533975D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89637 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20502 A48 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 0.00000 -0.00001 -0.00001 3.12443 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98434 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00001 -0.00001 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00001 -0.00001 -2.08402 D15 -0.02478 0.00000 0.00000 -0.00001 -0.00001 -0.02479 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 0.00001 0.00001 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 0.00001 0.00001 -3.13786 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24385 -0.00000 0.00000 0.00000 0.00000 1.24385 D32 -2.99116 -0.00000 0.00000 0.00000 0.00000 -2.99116 D33 -2.99539 -0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 0.00000 0.00000 -0.82666 D35 1.22151 -0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 -0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94271 -0.00000 0.00000 0.00000 0.00000 -2.94271 D38 -0.89454 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 -0.00000 -3.01914 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 -0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 -0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11719 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91646 0.00000 0.00000 0.00002 0.00002 1.91648 D64 -1.25245 0.00000 0.00000 0.00001 0.00001 -1.25244 D65 -2.18633 0.00000 0.00000 0.00002 0.00002 -2.18631 D66 0.92794 -0.00000 0.00000 0.00001 0.00001 0.92796 D67 -0.12141 0.00000 0.00000 0.00002 0.00002 -0.12139 D68 2.99287 -0.00000 0.00000 0.00001 0.00001 2.99288 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 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0.00000 0.00002 0.00002 0.00126 D103 -0.00006 -0.00000 0.00000 0.00001 0.00001 -0.00005 D104 -3.14053 0.00000 0.00000 0.00002 0.00002 -3.14051 D105 -3.14148 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14043 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D112 -0.00072 -0.00000 0.00000 -0.00001 -0.00001 -0.00073 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000518 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.920275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699221 2.560525 2 9 0 -3.564198 -1.141104 1.726135 3 9 0 -6.997830 -1.095856 -1.446802 4 8 0 -0.865131 0.299067 -1.248634 5 7 0 -2.138660 2.031019 0.744861 6 7 0 1.551824 -1.018691 0.226094 7 7 0 -1.836875 2.740382 -0.362879 8 7 0 -3.519321 3.728135 0.763230 9 7 0 8.661997 0.908865 -1.677653 10 6 0 -1.555347 -0.206468 -0.134782 11 6 0 -0.883259 -1.559385 0.254247 12 6 0 -1.436208 0.798084 1.034059 13 6 0 -3.029947 -0.451164 -0.476839 14 6 0 -0.800269 -2.502938 -0.946739 15 6 0 0.480484 -1.380408 0.864398 16 6 0 -3.962136 -0.902155 0.458154 17 6 0 -3.507676 -0.230972 -1.770221 18 6 0 2.651604 -0.963641 1.052170 19 6 0 -5.296488 -1.126398 0.164203 20 6 0 -4.838472 -0.442015 -2.116397 21 6 0 -3.143221 2.630388 1.400071 22 6 0 2.402607 -1.301840 2.359326 23 6 0 -5.711753 -0.886721 -1.136772 24 6 0 3.948684 -0.565172 0.487662 25 6 0 -2.694724 3.745792 -0.308788 26 6 0 5.110026 -0.509945 1.272863 27 6 0 4.036677 -0.229400 -0.871083 28 6 0 6.322536 -0.131902 0.722054 29 6 0 5.244313 0.150130 -1.433776 30 6 0 6.396674 0.201018 -0.638258 31 6 0 7.645436 0.591249 -1.211222 32 1 0 -1.524021 -2.012513 1.016896 33 1 0 -0.379390 1.029943 1.189468 34 1 0 -1.852693 0.390304 1.955051 35 1 0 -0.145848 -2.084503 -1.712864 36 1 0 -1.791237 -2.664056 -1.378769 37 1 0 -0.399261 -3.470754 -0.634942 38 1 0 -1.068395 1.252667 -1.303764 39 1 0 -2.801785 0.108775 -2.519683 40 1 0 -5.983365 -1.475435 0.925926 41 1 0 -5.196851 -0.267939 -3.124657 42 1 0 -3.555704 2.243232 2.321467 43 1 0 3.085092 -1.341531 3.196213 44 1 0 -2.716467 4.514494 -1.069190 45 1 0 5.073606 -0.764888 2.326738 46 1 0 3.139840 -0.270600 -1.478681 47 1 0 7.214285 -0.093003 1.338368 48 1 0 5.301256 0.407889 -2.486008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430607 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595143 4.267119 6.292462 0.000000 5 N 5.055943 3.613506 6.179989 2.931818 0.000000 6 N 2.560020 5.332804 8.712125 3.122976 4.815550 7 N 5.912228 4.734296 6.521278 2.772881 1.349577 8 N 7.136086 4.963737 6.344695 4.780254 2.187867 9 N 9.345861 12.855660 15.789312 9.556258 11.125736 10 C 3.848779 2.893448 5.668601 1.404503 2.473939 11 C 2.830176 3.086883 6.363679 2.390151 3.835066 12 C 3.653949 2.961040 6.377563 2.405376 1.448172 13 C 5.008015 2.369501 4.135282 2.417631 2.906574 14 C 3.918404 4.078989 6.374928 2.818967 5.020913 15 C 1.746931 4.142380 7.832483 3.015994 4.302562 16 C 5.222137 1.350269 3.589125 3.734635 3.465656 17 C 6.248925 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254751 9.968647 4.388115 5.657654 19 C 6.530306 2.332525 2.343253 4.864667 4.503146 20 C 7.395843 4.108229 2.353443 4.133963 4.646685 21 C 5.937896 3.808897 6.070222 4.200047 1.340778 22 C 1.710430 6.002460 10.143828 5.124293 5.859825 23 C 7.489980 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636027 11.128789 5.189841 6.622848 25 C 7.053754 5.364574 6.576729 4.013806 2.088021 26 C 4.698074 8.708960 12.423367 6.535668 7.699269 27 C 4.973000 8.083938 11.083436 4.944648 6.771674 28 C 6.072590 9.988702 13.530162 7.465380 8.733303 29 C 6.289888 9.446808 12.305394 6.114063 7.924171 30 C 6.761257 10.325242 13.481408 7.288071 8.838204 31 C 8.185533 11.716869 14.742017 8.515663 10.081058 32 H 2.767224 2.329097 6.072285 3.303054 4.099016 33 H 3.256738 3.891588 7.434560 2.591228 2.072404 34 H 3.393069 2.308000 6.344582 3.353685 2.058709 35 H 4.383488 4.939820 6.928049 2.532642 5.191264 36 H 4.786740 3.886284 5.438059 3.107202 5.164710 37 H 3.830519 4.584624 7.059771 3.847752 5.932863 38 H 5.192039 4.597767 6.379203 0.976581 2.438886 39 H 6.457631 4.491152 4.495443 2.324307 3.846037 40 H 6.933702 2.569918 2.608267 5.837284 5.206703 41 H 8.351589 5.192123 2.596954 4.754445 5.441590 42 H 5.843751 3.436310 6.098983 4.874893 2.130430 43 H 2.445228 6.812809 11.103300 6.168670 6.683623 44 H 7.988099 6.365397 7.067439 4.607545 3.129264 45 H 4.428421 8.666829 12.651827 7.013122 7.895329 46 H 4.905281 7.481494 10.171255 4.051818 6.172856 47 H 6.770908 10.836263 14.517132 8.492542 9.609439 48 H 7.114106 9.936690 12.434176 6.290251 8.271966 6 7 8 9 10 6 N 0.000000 7 N 5.095174 0.000000 8 N 6.966877 2.252643 0.000000 9 N 7.608829 10.738221 12.739336 0.000000 10 C 3.231787 2.969042 4.488287 10.393196 0.000000 11 C 2.494549 4.447271 5.930071 10.046711 1.559945 12 C 3.589125 2.425797 3.605261 10.456548 1.545803 13 C 4.669992 3.409160 4.386775 11.831871 1.533403 14 C 3.018422 5.376602 7.010243 10.085093 2.550135 15 C 1.298477 4.884390 6.488904 8.867917 2.553645 16 C 5.520071 4.296382 4.661410 12.930978 2.574527 17 C 5.495846 3.687971 4.700323 12.223287 2.546930 18 C 1.376571 5.989039 7.757355 6.861708 4.436282 19 C 6.849439 5.215239 5.204195 14.225823 3.864169 20 C 6.830498 4.712967 5.236656 13.574978 3.842030 21 C 6.061143 2.196960 1.323656 12.320682 3.595118 22 C 2.314018 6.459347 7.932048 7.769451 4.804769 23 C 7.391507 5.363717 5.451024 14.495564 4.329254 24 C 2.453372 6.717350 8.618556 5.392281 5.550717 25 C 6.404652 1.322755 1.352588 11.785459 4.116895 26 C 3.743708 7.842175 9.627392 4.830638 6.819146 27 C 2.828652 6.601249 8.684824 4.831126 5.640337 28 C 4.877710 8.717974 10.571836 3.509255 7.924693 29 C 4.213761 7.615737 9.717521 3.509376 6.931804 30 C 5.070242 8.620645 10.617517 2.590961 7.978356 31 C 6.464510 9.759748 11.763941 1.162684 9.297821 32 H 3.327744 4.958998 6.082812 10.933893 2.142228 33 H 2.975665 2.731235 4.161860 9.485870 2.159913 34 H 4.070049 3.300896 3.916529 11.136613 2.193617 35 H 2.788836 5.287867 7.162270 9.302668 2.829141 36 H 4.056954 5.499278 6.959492 11.051027 2.764577 37 H 3.249728 6.381141 7.969545 10.118039 3.498893 38 H 3.790130 1.920708 4.050610 9.743640 1.932024 39 H 5.269192 3.536694 4.938840 11.522476 2.709380 40 H 7.581389 6.052066 5.759785 15.064864 4.726809 41 H 7.572039 5.288369 5.822231 13.983788 4.712078 42 H 6.412299 3.226026 2.152757 12.924616 4.004450 43 H 3.358086 7.318122 8.674053 7.740847 5.823879 44 H 7.107194 2.102387 2.149581 11.951578 4.950637 45 H 4.108536 8.202177 9.821925 5.631443 7.093231 46 H 2.446975 5.922729 8.084582 5.650216 4.884153 47 H 5.844443 9.635653 11.407987 3.492276 8.893227 48 H 4.842403 7.803917 9.969160 3.492706 7.274524 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486717 17 C 3.570815 3.635096 1.396262 3.629051 4.916080 18 C 3.672444 4.451315 5.905973 4.275570 2.218719 19 C 4.435333 4.400231 2.450323 4.831671 5.824792 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609929 6.111300 5.431820 22 C 3.910831 4.571926 6.187092 4.757217 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938686 5.581584 7.045888 5.325880 3.582590 25 C 5.634121 3.475066 4.213676 6.560684 6.142983 26 C 6.169147 6.679907 8.326108 6.620441 4.728341 27 C 5.219292 5.885386 7.081086 5.345161 4.121071 28 C 7.360709 7.820507 9.434415 7.690320 5.975667 29 C 6.581717 7.151183 8.351087 6.619134 5.506198 30 C 7.542745 8.031636 9.450533 7.694317 6.305567 31 C 8.916921 9.357368 10.751267 8.998548 7.715709 32 H 1.094319 2.812020 2.633793 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149912 2.579698 34 H 2.762937 1.089940 2.829855 4.230701 3.125485 35 H 2.165421 4.185680 3.537453 1.091009 2.744143 36 H 2.170591 4.234878 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718735 38 H 3.220142 2.409844 2.726634 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144830 5.084999 3.426304 5.605990 6.464840 41 H 5.629555 5.707342 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920039 6.387466 5.616460 43 H 4.944738 5.449314 7.188724 5.797323 3.496120 44 H 6.481060 4.458074 5.010680 7.275381 6.979192 45 H 6.356940 6.818474 8.580561 6.945421 4.859431 46 H 4.566107 5.328805 6.253204 4.559687 3.714009 47 H 8.300351 8.701591 10.409973 8.675401 6.872128 48 H 7.044671 7.611606 8.612994 6.933316 6.137024 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758262 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286136 6.827743 4.503040 4.967805 22 C 6.654634 7.289126 1.372965 8.007834 8.555969 23 C 2.367528 2.385208 8.645410 1.386515 1.385658 24 C 7.918049 7.797887 1.469647 9.267837 9.165719 25 C 4.878314 4.314086 7.253564 5.543567 5.039925 26 C 9.117110 9.143467 2.509659 10.483544 10.510201 27 C 8.136368 7.597745 2.481218 9.433154 8.964613 28 C 10.316850 10.141712 3.778427 11.674842 11.520463 29 C 9.457558 8.766741 3.760659 10.737390 10.123199 30 C 10.474924 9.978181 4.270776 11.795593 11.350193 31 C 11.821709 11.197341 5.699034 13.127662 12.559257 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135684 4.487297 3.630448 5.466152 5.742718 34 H 2.891522 4.123422 4.789263 4.167403 5.117062 35 H 4.547011 3.839369 4.089924 5.565108 4.988118 36 H 3.345352 3.003214 5.342257 4.126977 3.842811 37 H 4.526216 4.631122 4.294152 5.487938 5.574456 38 H 4.015140 2.892898 4.929588 5.068693 4.212577 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165450 8.917854 3.400511 1.084124 42 H 3.678394 4.781830 7.101113 4.363316 5.343284 43 H 7.573205 8.328470 2.219827 8.915731 9.582057 44 H 5.764075 4.861780 7.957783 6.324352 5.492407 45 H 9.227951 9.524104 2.744107 10.599344 10.867152 46 H 7.388386 6.654024 2.669061 8.637308 8.005593 47 H 11.240191 11.164355 4.653814 12.608173 12.542973 48 H 9.807891 8.861026 4.628224 11.031311 10.181995 21 22 23 24 25 21 C 0.000000 22 C 6.865770 0.000000 23 C 5.040137 8.845217 0.000000 24 C 7.831935 2.536958 9.801338 0.000000 25 C 2.089372 7.653770 5.590009 7.959498 0.000000 26 C 8.831419 3.022849 11.093206 1.402964 9.029233 27 C 8.055276 3.775693 9.774178 1.402382 7.837735 28 C 9.883851 4.406274 12.200373 2.424424 9.869656 29 C 9.194188 4.956927 11.009026 2.425332 8.787644 30 C 10.053169 5.215042 12.167403 2.801321 9.763579 31 C 11.285923 6.619657 13.438915 4.229598 10.848246 32 H 4.932054 4.210176 4.841776 5.685542 6.023791 33 H 3.200709 3.813828 6.125282 4.665742 3.870579 34 H 2.644134 4.597212 5.107104 6.059879 4.134403 35 H 6.395686 4.867228 5.722400 4.890386 6.516175 36 H 6.130330 5.780771 4.311372 6.390272 6.561044 37 H 6.992462 4.638997 5.928881 5.348577 7.579846 38 H 3.676104 5.656111 5.115236 5.628928 3.138566 39 H 4.673284 7.271881 3.372147 7.420725 4.257630 40 H 5.014879 8.509365 2.162193 9.983298 6.292924 41 H 5.752465 9.428402 2.144692 9.837581 5.504525 42 H 1.081204 6.933284 5.138538 8.219842 3.149161 43 H 7.602247 1.080621 9.816624 2.946993 8.460034 44 H 3.135160 8.472861 6.176523 8.523557 1.081474 45 H 8.938840 2.724631 11.328491 2.165072 9.361580 46 H 7.495319 4.041938 8.879595 2.146510 7.179289 47 H 10.709743 5.065164 13.184793 3.407462 10.753508 48 H 9.557735 5.899372 11.170623 3.408667 8.934069 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411082 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451646 2.451430 1.428277 32 H 6.806895 6.137209 8.074161 7.516194 8.389080 33 H 5.701921 5.033237 6.817930 6.267497 7.067018 34 H 7.053742 6.561688 8.284162 7.868247 8.649458 35 H 6.246440 4.652260 7.182024 5.841687 7.013058 36 H 7.700571 6.336394 8.755488 7.577706 8.706256 37 H 6.538988 5.499063 7.627052 6.752693 7.724419 38 H 6.922334 5.333433 7.787607 6.409584 7.568099 39 H 8.795623 7.042500 9.686073 8.119150 9.389351 40 H 11.140730 10.255881 12.380704 11.587554 12.590573 41 H 11.208410 9.504637 12.145450 10.585450 11.866419 42 H 9.152837 8.599450 10.284892 9.794040 10.582080 43 H 2.913961 4.322644 4.250377 5.322037 5.296149 44 H 9.590839 8.255225 10.319938 9.085956 10.091635 45 H 1.084885 3.404120 2.129673 3.873999 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396425 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387705 3.255226 0.000000 34 H 10.013996 2.600324 1.779291 0.000000 35 H 8.253206 3.058780 4.263548 4.742529 0.000000 36 H 9.983781 2.497023 4.715377 4.521863 1.776177 37 H 9.030455 2.473888 4.856453 4.871169 1.774211 38 H 8.739387 4.031682 2.596255 3.461022 3.486425 39 H 10.539890 4.317399 4.524859 4.582934 3.537714 40 H 13.949294 4.492491 6.144176 4.647852 6.435120 41 H 13.012446 5.803936 6.595763 6.117197 5.550287 42 H 11.860627 4.892954 3.583638 2.543197 6.828779 43 H 6.630072 5.142331 4.653338 5.377867 5.923683 44 H 11.080661 6.955250 4.765035 5.186626 7.111199 45 H 4.579365 6.841121 5.852348 7.031802 6.730711 46 H 4.595075 5.569000 4.603847 6.095301 3.760430 47 H 2.674790 8.952422 7.677701 9.100768 8.212652 48 H 2.674674 8.044445 6.794543 8.420350 6.039927 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817237 0.000000 39 H 3.164093 4.705040 2.406572 0.000000 40 H 4.929338 6.131869 6.047395 4.950192 0.000000 41 H 4.515274 6.282799 4.761516 2.498849 4.299287 42 H 6.394260 7.166109 4.506687 5.344252 4.655057 43 H 6.816020 5.599291 6.650648 8.332477 9.349281 44 H 7.244548 8.325995 3.662059 4.639134 7.108612 45 H 8.028929 6.785686 7.414530 9.288319 11.167979 46 H 5.482165 4.845422 4.478860 6.044048 9.511395 47 H 9.751543 8.559745 8.797414 10.735312 13.276264 48 H 7.808091 7.139062 6.533284 8.108629 11.938629 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473613 7.597097 0.000000 44 H 5.766187 4.166474 9.281421 0.000000 45 H 11.638167 9.138589 2.245593 10.004471 0.000000 46 H 8.497626 8.098814 4.796303 7.573714 4.297090 47 H 13.190356 11.064228 4.696876 11.209157 2.451696 48 H 10.539206 10.243341 6.345036 9.118961 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760679 0.0622963 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2646344162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2610 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2228. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2393 716. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 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 0.000000344 -0.000002784 -0.000001872 2 9 0.000000278 -0.000002227 -0.000000693 3 9 -0.000000185 0.000001177 -0.000000264 4 8 -0.000000205 0.000001302 0.000000647 5 7 -0.000000167 -0.000000886 0.000002733 6 7 0.000000107 -0.000000031 -0.000001197 7 7 -0.000000179 0.000000383 0.000003507 8 7 -0.000000138 -0.000001159 0.000005008 9 7 -0.000000290 0.000002461 0.000000019 10 6 0.000000040 0.000000012 -0.000000074 11 6 0.000000049 -0.000000303 -0.000001457 12 6 0.000000110 -0.000001405 0.000001282 13 6 -0.000000041 0.000000284 0.000000088 14 6 0.000000028 0.000001024 -0.000002660 15 6 0.000000319 -0.000001199 -0.000001684 16 6 0.000000174 -0.000000761 -0.000000494 17 6 -0.000000224 0.000001783 0.000000295 18 6 0.000000220 -0.000001015 -0.000001500 19 6 0.000000023 -0.000000578 -0.000000514 20 6 -0.000000196 0.000002129 0.000000185 21 6 -0.000000019 -0.000001836 0.000003595 22 6 0.000000340 -0.000002737 -0.000001666 23 6 -0.000000075 0.000000901 -0.000000044 24 6 0.000000049 -0.000000282 -0.000001144 25 6 -0.000000204 0.000000029 0.000004552 26 6 0.000000299 -0.000001176 -0.000001102 27 6 -0.000000113 0.000001199 -0.000000551 28 6 0.000000087 -0.000000430 -0.000000752 29 6 -0.000000290 0.000001913 -0.000000498 30 6 -0.000000191 0.000001128 -0.000000518 31 6 -0.000000121 0.000001853 -0.000000271 32 1 0.000000256 -0.000001233 -0.000002022 33 1 0.000000093 -0.000001396 0.000001335 34 1 0.000000252 -0.000002382 0.000000798 35 1 -0.000000096 0.000001920 -0.000002273 36 1 -0.000000007 0.000001426 -0.000002717 37 1 0.000000156 0.000000686 -0.000003832 38 1 -0.000000269 0.000001419 0.000001693 39 1 -0.000000363 0.000002692 0.000000582 40 1 0.000000223 -0.000001466 -0.000000778 41 1 -0.000000396 0.000003234 0.000000473 42 1 0.000000188 -0.000002912 0.000003113 43 1 0.000000552 -0.000003457 -0.000001819 44 1 -0.000000449 0.000001051 0.000005649 45 1 0.000000291 -0.000002318 -0.000001459 46 1 -0.000000131 0.000001868 -0.000000652 47 1 0.000000206 -0.000001059 -0.000000926 48 1 -0.000000334 0.000003156 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000051 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 66 DE= 4.14D-11 DEPred=-1.92D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 ITU= -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00073 0.00166 0.00280 0.00307 0.00497 Eigenvalues --- 0.00537 0.01018 0.01226 0.01440 0.01508 Eigenvalues --- 0.01809 0.01871 0.01904 0.01993 0.02068 Eigenvalues --- 0.02097 0.02139 0.02163 0.02165 0.02181 Eigenvalues --- 0.02197 0.02206 0.02212 0.02224 0.02239 Eigenvalues --- 0.02263 0.02269 0.02278 0.02311 0.02473 Eigenvalues --- 0.02519 0.02907 0.03339 0.03921 0.04449 Eigenvalues --- 0.04877 0.05031 0.05376 0.05597 0.05670 Eigenvalues --- 0.05727 0.05796 0.05974 0.06585 0.07106 Eigenvalues --- 0.07391 0.08372 0.08889 0.09315 0.12317 Eigenvalues --- 0.13209 0.14389 0.14826 0.15164 0.15429 Eigenvalues --- 0.15957 0.15984 0.16005 0.16012 0.16020 Eigenvalues --- 0.16035 0.16086 0.16164 0.16336 0.16770 Eigenvalues --- 0.18571 0.19014 0.19907 0.21375 0.21786 Eigenvalues --- 0.21955 0.22449 0.22717 0.23415 0.23457 Eigenvalues --- 0.24048 0.24332 0.24565 0.24719 0.24979 Eigenvalues --- 0.25177 0.25511 0.25950 0.26827 0.27209 Eigenvalues --- 0.27915 0.28430 0.29757 0.30270 0.31340 Eigenvalues --- 0.32597 0.33030 0.33833 0.34428 0.34452 Eigenvalues --- 0.34498 0.34562 0.34779 0.35091 0.35255 Eigenvalues --- 0.35322 0.35408 0.35437 0.35498 0.35563 Eigenvalues --- 0.35650 0.35696 0.35860 0.36055 0.36288 Eigenvalues --- 0.37194 0.41039 0.41911 0.42602 0.42734 Eigenvalues --- 0.43348 0.43796 0.44238 0.45352 0.46116 Eigenvalues --- 0.46351 0.46587 0.47371 0.47684 0.47791 Eigenvalues --- 0.48275 0.49108 0.49400 0.51414 0.52236 Eigenvalues --- 0.53274 0.54587 0.55680 0.57055 0.61121 Eigenvalues --- 0.63690 0.64778 1.26859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.24465919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30760 0.69240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89637 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 -0.00000 0.00000 1.98260 A37 2.10882 -0.00000 -0.00000 0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 -0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20502 -0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.867755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699196 2.560516 2 9 0 -3.564200 -1.141129 1.726121 3 9 0 -6.997826 -1.095860 -1.446821 4 8 0 -0.865134 0.299095 -1.248623 5 7 0 -2.138679 2.031014 0.744892 6 7 0 1.551830 -1.018686 0.226081 7 7 0 -1.836899 2.740393 -0.362839 8 7 0 -3.519350 3.728121 0.763282 9 7 0 8.662025 0.908796 -1.677662 10 6 0 -1.555350 -0.206458 -0.134780 11 6 0 -0.883255 -1.559375 0.254234 12 6 0 -1.436220 0.798080 1.034075 13 6 0 -3.029948 -0.451158 -0.476842 14 6 0 -0.800261 -2.502915 -0.946763 15 6 0 0.480488 -1.380398 0.864385 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507676 -0.230951 -1.770222 18 6 0 2.651606 -0.963628 1.052161 19 6 0 -5.296487 -1.126412 0.164186 20 6 0 -4.838470 -0.441997 -2.116404 21 6 0 -3.143243 2.630370 1.400110 22 6 0 2.402606 -1.301816 2.359318 23 6 0 -5.711751 -0.886721 -1.136786 24 6 0 3.948690 -0.565169 0.487654 25 6 0 -2.694754 3.745797 -0.308736 26 6 0 5.110011 -0.509850 1.272880 27 6 0 4.036710 -0.229503 -0.871116 28 6 0 6.322526 -0.131825 0.722071 29 6 0 5.244352 0.150008 -1.433809 30 6 0 6.396691 0.200985 -0.638266 31 6 0 7.645460 0.591197 -1.211231 32 1 0 -1.524014 -2.012514 1.016879 33 1 0 -0.379403 1.029944 1.189488 34 1 0 -1.852702 0.390286 1.955061 35 1 0 -0.145846 -2.084467 -1.712885 36 1 0 -1.791230 -2.664035 -1.378792 37 1 0 -0.399246 -3.470731 -0.634977 38 1 0 -1.068406 1.252696 -1.303742 39 1 0 -2.801785 0.108810 -2.519679 40 1 0 -5.983363 -1.475463 0.925904 41 1 0 -5.196848 -0.267910 -3.124662 42 1 0 -3.555723 2.243199 2.321501 43 1 0 3.085090 -1.341507 3.196206 44 1 0 -2.716502 4.514508 -1.069129 45 1 0 5.073568 -0.764702 2.326777 46 1 0 3.139890 -0.270772 -1.478734 47 1 0 7.214259 -0.092853 1.338405 48 1 0 5.301316 0.407682 -2.486061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055917 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712128 3.122982 4.815568 7 N 5.912203 4.734294 6.521274 2.772881 1.349577 8 N 7.136058 4.963736 6.344695 4.780256 2.187867 9 N 9.345861 12.855681 15.789328 9.556285 11.125797 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653924 2.961041 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078986 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832484 3.015991 4.302563 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254757 9.968648 4.388113 5.657661 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937868 3.808896 6.070223 4.200048 1.340778 22 C 1.710429 6.002460 10.143827 5.124283 5.859812 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636036 11.128793 5.189847 6.622870 25 C 7.053728 5.364572 6.576725 4.013807 2.088021 26 C 4.698072 8.708954 12.423361 6.535651 7.699239 27 C 4.973002 8.083969 11.083456 4.944695 6.771769 28 C 6.072588 9.988702 13.530160 7.465373 8.733292 29 C 6.289889 9.446840 12.305416 6.114110 7.924271 30 C 6.761257 10.325258 13.481419 7.288091 8.838251 31 C 8.185533 11.716888 14.742031 8.515687 10.081114 32 H 2.767225 2.329097 6.072288 3.303053 4.099014 33 H 3.256710 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939817 6.928042 2.532644 5.191265 36 H 4.786748 3.886277 5.438055 3.107208 5.164711 37 H 3.830537 4.584623 7.059770 3.847753 5.932864 38 H 5.192021 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324309 3.846037 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843723 3.436310 6.098987 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168659 6.683607 44 H 7.988073 6.365395 7.067433 4.607546 3.129264 45 H 4.428417 8.666806 12.651808 7.013083 7.895245 46 H 4.905285 7.481540 10.171286 4.051903 6.173008 47 H 6.770906 10.836253 14.517123 8.492522 9.609397 48 H 7.114107 9.936733 12.434209 6.290322 8.272109 6 7 8 9 10 6 N 0.000000 7 N 5.095192 0.000000 8 N 6.966895 2.252643 0.000000 9 N 7.608831 10.738292 12.739416 0.000000 10 C 3.231795 2.969042 4.488288 10.393220 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589140 2.425797 3.605261 10.456592 1.545803 13 C 4.669997 3.409158 4.386775 11.831892 1.533403 14 C 3.018416 5.376603 7.010243 10.085081 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296380 4.661408 12.930998 2.574527 17 C 5.495849 3.687968 4.700323 12.223307 2.546930 18 C 1.376571 5.989046 7.757362 6.861708 4.436284 19 C 6.849444 5.215236 5.204193 14.225841 3.864169 20 C 6.830500 4.712963 5.236656 13.574996 3.842030 21 C 6.061160 2.196960 1.323656 12.320749 3.595119 22 C 2.314019 6.459334 7.932034 7.769450 4.804763 23 C 7.391510 5.363714 5.451023 14.495581 4.329254 24 C 2.453373 6.717374 8.618581 5.392281 5.550725 25 C 6.404670 1.322755 1.352588 11.785541 4.116895 26 C 3.743709 7.842143 9.627355 4.830638 6.819134 27 C 2.828654 6.601357 8.684936 4.831126 5.640378 28 C 4.877712 8.717963 10.571822 3.509255 7.924689 29 C 4.213763 7.615850 9.717642 3.509376 6.931846 30 C 5.070244 8.620699 10.617575 2.590961 7.978375 31 C 6.464512 9.759812 11.764012 1.162684 9.297843 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975685 2.731235 4.161860 9.485919 2.159913 34 H 4.070063 3.300896 3.916529 11.136652 2.193617 35 H 2.788832 5.287868 7.162270 9.302659 2.829140 36 H 4.056950 5.499280 6.959493 11.051018 2.764578 37 H 3.249715 6.381141 7.969546 10.118008 3.498893 38 H 3.790141 1.920709 4.050612 9.743684 1.932024 39 H 5.269195 3.536692 4.938841 11.522497 2.709380 40 H 7.581393 6.052063 5.759783 15.064881 4.726809 41 H 7.572040 5.288365 5.822231 13.983805 4.712078 42 H 6.412314 3.226026 2.152757 12.924679 4.004451 43 H 3.358086 7.318107 8.674035 7.740844 5.823872 44 H 7.107212 2.102387 2.149581 11.951667 4.950636 45 H 4.108536 8.202089 9.821823 5.631443 7.093197 46 H 2.446979 5.922901 8.084755 5.650215 4.884222 47 H 5.844444 9.635609 11.407935 3.492276 8.893211 48 H 4.842405 7.804083 9.969338 3.492706 7.274583 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570815 3.635096 1.396263 3.629049 4.916079 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744700 4.799856 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571916 6.187088 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174062 6.526271 24 C 4.938687 5.581602 7.045895 5.325876 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142983 26 C 6.169148 6.679884 8.326098 6.620457 4.728341 27 C 5.219295 5.885460 7.081119 5.345130 4.121073 28 C 7.360710 7.820499 9.434412 7.690330 5.975667 29 C 6.581721 7.151257 8.351121 6.619106 5.506200 30 C 7.542748 8.031671 9.450549 7.694308 6.305569 31 C 8.916924 9.357408 10.751286 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920041 6.387466 5.616461 43 H 4.944738 5.449301 7.188720 5.797329 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356940 6.818409 8.580533 6.945453 4.859430 46 H 4.566112 5.328924 6.253257 4.559632 3.714013 47 H 8.300352 8.701560 10.409960 8.675420 6.872128 48 H 7.044676 7.611711 8.613043 6.933272 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286138 6.827750 4.503041 4.967806 22 C 6.654632 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797891 1.469648 9.267843 9.165723 25 C 4.878311 4.314083 7.253571 5.543563 5.039921 26 C 9.117103 9.143457 2.509659 10.483537 10.510192 27 C 8.136397 7.597774 2.481219 9.433179 8.964637 28 C 10.316848 10.141708 3.778426 11.674840 11.520459 29 C 9.457588 8.766772 3.760659 10.737416 10.123226 30 C 10.474940 9.978196 4.270776 11.795606 11.350205 31 C 11.821727 11.197359 5.699034 13.127678 12.559273 32 H 2.736695 3.857048 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630456 5.466153 5.742718 34 H 2.891523 4.123423 4.789270 4.167405 5.117063 35 H 4.547006 3.839363 4.089926 5.565102 4.988111 36 H 3.345347 3.003215 5.342257 4.126971 3.842811 37 H 4.526215 4.631122 4.294148 5.487937 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101120 4.363319 5.343288 43 H 7.573203 8.328464 2.219827 8.915730 9.582053 44 H 5.764071 4.861777 7.957790 6.324348 5.492402 45 H 9.227927 9.524077 2.744105 10.599324 10.867128 46 H 7.388432 6.654073 2.669063 8.637347 8.005633 47 H 11.240180 11.164342 4.653813 12.608163 12.542961 48 H 9.807934 8.861073 4.628224 11.031350 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040138 8.845215 0.000000 24 C 7.831958 2.536958 9.801343 0.000000 25 C 2.089372 7.653757 5.590005 7.959524 0.000000 26 C 8.831386 3.022847 11.093198 1.402964 9.029197 27 C 8.055376 3.775693 9.774201 1.402382 7.837850 28 C 9.883838 4.406272 12.200370 2.424425 9.869643 29 C 9.194294 4.956927 11.009051 2.425332 8.787769 30 C 10.053220 5.215040 12.167415 2.801321 9.763640 31 C 11.285984 6.619655 13.438930 4.229598 10.848319 32 H 4.932052 4.210176 4.841778 5.685542 6.023789 33 H 3.200708 3.813815 6.125282 4.665764 3.870579 34 H 2.644134 4.597203 5.107105 6.059895 4.134403 35 H 6.395687 4.867236 5.722393 4.890385 6.516175 36 H 6.130331 5.780775 4.311368 6.390269 6.561046 37 H 6.992462 4.639005 5.928880 5.348564 7.579846 38 H 3.676106 5.656099 5.115235 5.628941 3.138567 39 H 4.673286 7.271875 3.372147 7.420729 4.257628 40 H 5.014879 8.509365 2.162193 9.983305 6.292920 41 H 5.752467 9.428398 2.144692 9.837583 5.504521 42 H 1.081204 6.933271 5.138541 8.219863 3.149161 43 H 7.602230 1.080621 9.816622 2.946992 8.460017 44 H 3.135160 8.472847 6.176517 8.523584 1.081474 45 H 8.938747 2.724627 11.328471 2.165072 9.361482 46 H 7.495474 4.041940 8.879632 2.146511 7.179470 47 H 10.709696 5.065161 13.184783 3.407462 10.753457 48 H 9.557889 5.899373 11.170660 3.408667 8.934253 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701894 5.033325 6.817921 6.267583 7.067058 34 H 7.053722 6.561753 8.284155 7.868313 8.649490 35 H 6.246459 4.652230 7.182037 5.841660 7.013051 36 H 7.700585 6.336369 8.755498 7.577683 8.706249 37 H 6.539010 5.499003 7.627063 6.752635 7.724395 38 H 6.922311 5.333506 7.787598 6.409660 7.568132 39 H 8.795611 7.042531 9.686068 8.119183 9.389366 40 H 11.140725 10.255904 12.380703 11.587578 12.590586 41 H 11.208401 9.504659 12.145445 10.585475 11.866430 42 H 9.152805 8.599541 10.284878 9.794137 10.582127 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590802 8.255346 10.319924 9.086091 10.091700 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387751 3.255224 0.000000 34 H 10.014032 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030428 2.473889 4.856454 4.871169 1.774211 38 H 8.739427 4.031682 2.596255 3.461022 3.486426 39 H 10.539908 4.317402 4.524858 4.582935 3.537710 40 H 13.949309 4.492492 6.144177 4.647854 6.435114 41 H 13.012461 5.803939 6.595762 6.117198 5.550280 42 H 11.860683 4.892952 3.583636 2.543196 6.828779 43 H 6.630069 5.142331 4.653323 5.377856 5.923691 44 H 11.080741 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852271 7.031741 6.730745 46 H 4.595074 5.568999 4.603987 6.095402 3.760369 47 H 2.674790 8.952424 7.677666 9.100740 8.212675 48 H 2.674674 8.044443 6.794662 8.420442 6.039883 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655059 43 H 6.816024 5.599300 6.650635 8.332471 9.349281 44 H 7.244550 8.325996 3.662060 4.639132 7.108607 45 H 8.028957 6.785740 7.414472 9.288291 11.167960 46 H 5.482120 4.845322 4.478987 6.044101 9.511430 47 H 9.751562 8.559775 8.797384 10.735298 13.276256 48 H 7.808053 7.138978 6.533397 8.108681 11.938665 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473608 7.597080 0.000000 44 H 5.766182 4.166474 9.281404 0.000000 45 H 11.638145 9.138499 2.245586 10.004370 0.000000 46 H 8.497663 8.098955 4.796305 7.573903 4.297090 47 H 13.190344 11.064182 4.696871 11.209104 2.451696 48 H 10.539244 10.243481 6.345036 9.119162 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638808547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2238 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2327 1787. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000381 -0.000002916 -0.000001914 2 9 0.000000297 -0.000002230 -0.000000722 3 9 -0.000000111 0.000001189 -0.000000226 4 8 -0.000000218 0.000001334 0.000000574 5 7 -0.000000062 -0.000001028 0.000002769 6 7 0.000000075 -0.000000173 -0.000001197 7 7 -0.000000188 0.000000290 0.000003442 8 7 -0.000000111 -0.000001188 0.000004886 9 7 -0.000000254 0.000002475 -0.000000003 10 6 0.000000027 0.000000021 0.000000051 11 6 0.000000122 -0.000000380 -0.000001550 12 6 0.000000088 -0.000001318 0.000001213 13 6 -0.000000052 0.000000333 0.000000000 14 6 0.000000032 0.000000997 -0.000002655 15 6 0.000000272 -0.000000961 -0.000001583 16 6 0.000000123 -0.000000793 -0.000000430 17 6 -0.000000211 0.000001778 0.000000315 18 6 0.000000176 -0.000001039 -0.000001448 19 6 0.000000109 -0.000000548 -0.000000472 20 6 -0.000000244 0.000002095 0.000000231 21 6 -0.000000025 -0.000001771 0.000003536 22 6 0.000000397 -0.000002586 -0.000001691 23 6 -0.000000131 0.000000914 -0.000000167 24 6 0.000000110 -0.000000327 -0.000001091 25 6 -0.000000318 0.000000190 0.000004748 26 6 0.000000161 -0.000001159 -0.000001159 27 6 -0.000000094 0.000001236 -0.000000669 28 6 0.000000115 -0.000000444 -0.000000900 29 6 -0.000000195 0.000001955 -0.000000364 30 6 -0.000000079 0.000001141 -0.000000550 31 6 -0.000000287 0.000001822 -0.000000172 32 1 0.000000255 -0.000001286 -0.000002000 33 1 0.000000085 -0.000001400 0.000001332 34 1 0.000000223 -0.000002379 0.000000802 35 1 -0.000000094 0.000001939 -0.000002257 36 1 -0.000000008 0.000001444 -0.000002707 37 1 0.000000135 0.000000687 -0.000003821 38 1 -0.000000257 0.000001404 0.000001688 39 1 -0.000000333 0.000002688 0.000000602 40 1 0.000000213 -0.000001466 -0.000000796 41 1 -0.000000401 0.000003227 0.000000482 42 1 0.000000171 -0.000002900 0.000003121 43 1 0.000000527 -0.000003490 -0.000001816 44 1 -0.000000433 0.000001025 0.000005642 45 1 0.000000349 -0.000002360 -0.000001427 46 1 -0.000000169 0.000001877 -0.000000597 47 1 0.000000185 -0.000001087 -0.000000943 48 1 -0.000000355 0.000003168 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 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 0.000000014 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 67 DE= -3.55D-11 DEPred=-4.87D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 ITU= 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00174 0.00280 0.00309 0.00501 Eigenvalues --- 0.00537 0.01018 0.01226 0.01432 0.01504 Eigenvalues --- 0.01808 0.01870 0.01904 0.01991 0.02068 Eigenvalues --- 0.02100 0.02139 0.02163 0.02165 0.02181 Eigenvalues --- 0.02197 0.02205 0.02211 0.02224 0.02239 Eigenvalues --- 0.02263 0.02270 0.02278 0.02310 0.02473 Eigenvalues --- 0.02519 0.02914 0.03338 0.03921 0.04604 Eigenvalues --- 0.04878 0.05033 0.05369 0.05599 0.05673 Eigenvalues --- 0.05737 0.05801 0.05983 0.06586 0.07114 Eigenvalues --- 0.07372 0.08377 0.08894 0.09312 0.12316 Eigenvalues --- 0.13270 0.14409 0.14840 0.15079 0.15445 Eigenvalues --- 0.15958 0.15986 0.16005 0.16012 0.16021 Eigenvalues --- 0.16036 0.16076 0.16172 0.16353 0.16753 Eigenvalues --- 0.18575 0.18949 0.19897 0.21373 0.21767 Eigenvalues --- 0.21966 0.22446 0.22723 0.23417 0.23472 Eigenvalues --- 0.24047 0.24346 0.24585 0.24741 0.24979 Eigenvalues --- 0.25172 0.25521 0.25950 0.26804 0.27221 Eigenvalues --- 0.27961 0.28438 0.29770 0.30271 0.31323 Eigenvalues --- 0.32601 0.33052 0.33834 0.34425 0.34452 Eigenvalues --- 0.34498 0.34566 0.34782 0.35090 0.35252 Eigenvalues --- 0.35322 0.35408 0.35436 0.35499 0.35564 Eigenvalues --- 0.35652 0.35685 0.35856 0.36061 0.36294 Eigenvalues --- 0.37211 0.41027 0.41914 0.42600 0.42780 Eigenvalues --- 0.43366 0.43778 0.44252 0.45372 0.46173 Eigenvalues --- 0.46345 0.46587 0.47367 0.47689 0.47793 Eigenvalues --- 0.48270 0.49109 0.49433 0.51399 0.52250 Eigenvalues --- 0.53308 0.54585 0.55703 0.57072 0.61129 Eigenvalues --- 0.63738 0.64797 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.83660869D-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: 0.94310 0.05690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.501598D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699210 2.560513 2 9 0 -3.564198 -1.141122 1.726125 3 9 0 -6.997830 -1.095855 -1.446812 4 8 0 -0.865135 0.299088 -1.248629 5 7 0 -2.138672 2.031014 0.744886 6 7 0 1.551828 -1.018687 0.226082 7 7 0 -1.836893 2.740389 -0.362848 8 7 0 -3.519339 3.728125 0.763276 9 7 0 8.662020 0.908816 -1.677654 10 6 0 -1.555349 -0.206461 -0.134783 11 6 0 -0.883257 -1.559379 0.254233 12 6 0 -1.436214 0.798079 1.034069 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800264 -2.502920 -0.946763 15 6 0 0.480486 -1.380403 0.864384 16 6 0 -3.962136 -0.902162 0.458146 17 6 0 -3.507679 -0.230955 -1.770222 18 6 0 2.651605 -0.963633 1.052161 19 6 0 -5.296488 -1.126406 0.164193 20 6 0 -4.838473 -0.441999 -2.116400 21 6 0 -3.143233 2.630374 1.400105 22 6 0 2.402605 -1.301829 2.359316 23 6 0 -5.711753 -0.886718 -1.136779 24 6 0 3.948688 -0.565170 0.487655 25 6 0 -2.694746 3.745796 -0.308745 26 6 0 5.110010 -0.509856 1.272881 27 6 0 4.036707 -0.229494 -0.871112 28 6 0 6.322524 -0.131826 0.722074 29 6 0 5.244347 0.150023 -1.433803 30 6 0 6.396687 0.200995 -0.638261 31 6 0 7.645455 0.591212 -1.211224 32 1 0 -1.524017 -2.012516 1.016878 33 1 0 -0.379397 1.029942 1.189479 34 1 0 -1.852695 0.390288 1.955058 35 1 0 -0.145848 -2.084474 -1.712885 36 1 0 -1.791233 -2.664039 -1.378792 37 1 0 -0.399251 -3.470737 -0.634976 38 1 0 -1.068405 1.252689 -1.303750 39 1 0 -2.801788 0.108802 -2.519681 40 1 0 -5.983363 -1.475453 0.925913 41 1 0 -5.196852 -0.267914 -3.124658 42 1 0 -3.555710 2.243206 2.321499 43 1 0 3.085090 -1.341523 3.196204 44 1 0 -2.716495 4.514505 -1.069139 45 1 0 5.073567 -0.764716 2.326775 46 1 0 3.139885 -0.270759 -1.478729 47 1 0 7.214257 -0.092858 1.338407 48 1 0 5.301310 0.407705 -2.486053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595134 4.267119 6.292462 0.000000 5 N 5.055924 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122981 4.815561 7 N 5.912212 4.734292 6.521273 2.772882 1.349577 8 N 7.136065 4.963734 6.344696 4.780256 2.187867 9 N 9.345861 12.855674 15.789328 9.556281 11.125780 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374927 2.818968 5.020914 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968647 4.388115 5.657657 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937874 3.808895 6.070225 4.200049 1.340778 22 C 1.710430 6.002458 10.143826 5.124288 5.859815 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128793 5.189848 6.622861 25 C 7.053736 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708950 12.423361 6.535653 7.699233 27 C 4.973002 8.083963 11.083456 4.944691 6.771754 28 C 6.072588 9.988697 13.530160 7.465373 8.733283 29 C 6.289889 9.446834 12.305416 6.114105 7.924253 30 C 6.761257 10.325253 13.481419 7.288089 8.838237 31 C 8.185532 11.716882 14.742031 8.515684 10.081098 32 H 2.767224 2.329098 6.072286 3.303053 4.099015 33 H 3.256720 3.891589 7.434560 2.591227 2.072404 34 H 3.393050 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939820 6.928046 2.532642 5.191265 36 H 4.786745 3.886283 5.438058 3.107205 5.164712 37 H 3.830531 4.584626 7.059772 3.847752 5.932864 38 H 5.192027 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754445 5.441590 42 H 5.843727 3.436309 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168665 6.683612 44 H 7.988082 6.365393 7.067433 4.607547 3.129264 45 H 4.428417 8.666802 12.651808 7.013086 7.895244 46 H 4.905285 7.481535 10.171286 4.051896 6.172989 47 H 6.770906 10.836248 14.517123 8.492523 9.609390 48 H 7.114107 9.936727 12.434209 6.290315 8.272088 6 7 8 9 10 6 N 0.000000 7 N 5.095187 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608831 10.738275 12.739393 0.000000 10 C 3.231793 2.969042 4.488288 10.393215 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589133 2.425797 3.605261 10.456578 1.545803 13 C 4.669996 3.409157 4.386776 11.831889 1.533403 14 C 3.018418 5.376602 7.010244 10.085086 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520075 4.296378 4.661408 12.930993 2.574527 17 C 5.495849 3.687968 4.700326 12.223306 2.546930 18 C 1.376571 5.989044 7.757357 6.861708 4.436283 19 C 6.849442 5.215235 5.204193 14.225838 3.864169 20 C 6.830501 4.712963 5.236658 13.574996 3.842030 21 C 6.061153 2.196960 1.323656 12.320729 3.595120 22 C 2.314018 6.459339 7.932036 7.769450 4.804764 23 C 7.391510 5.363713 5.451024 14.495580 4.329254 24 C 2.453373 6.717368 8.618571 5.392281 5.550723 25 C 6.404665 1.322755 1.352588 11.785521 4.116895 26 C 3.743709 7.842141 9.627348 4.830638 6.819133 27 C 2.828654 6.601342 8.684918 4.831126 5.640372 28 C 4.877711 8.717957 10.571811 3.509255 7.924686 29 C 4.213763 7.615833 9.717621 3.509376 6.931840 30 C 5.070244 8.620686 10.617558 2.590961 7.978370 31 C 6.464512 9.759797 11.763991 1.162684 9.297838 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975676 2.731236 4.161860 9.485902 2.159913 34 H 4.070055 3.300896 3.916529 11.136638 2.193617 35 H 2.788834 5.287867 7.162271 9.302664 2.829140 36 H 4.056952 5.499279 6.959495 11.051023 2.764578 37 H 3.249719 6.381141 7.969546 10.118018 3.498893 38 H 3.790139 1.920709 4.050612 9.743676 1.932024 39 H 5.269195 3.536693 4.938844 11.522496 2.709380 40 H 7.581392 6.052061 5.759782 15.064878 4.726809 41 H 7.572041 5.288365 5.822234 13.983807 4.712078 42 H 6.412306 3.226026 2.152757 12.924657 4.004452 43 H 3.358086 7.318114 8.674039 7.740844 5.823874 44 H 7.107207 2.102387 2.149581 11.951648 4.950637 45 H 4.108536 8.202092 9.821822 5.631443 7.093197 46 H 2.446978 5.922882 8.084734 5.650215 4.884215 47 H 5.844444 9.635605 11.407926 3.492276 8.893210 48 H 4.842405 7.804061 9.969312 3.492705 7.274575 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451317 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571917 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581594 7.045893 5.325878 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679878 8.326097 6.620458 4.728341 27 C 5.219295 5.885447 7.081115 5.345136 4.121073 28 C 7.360710 7.820491 9.434410 7.690332 5.975667 29 C 6.581721 7.151243 8.351117 6.619111 5.506200 30 C 7.542748 8.031659 9.450546 7.694312 6.305569 31 C 8.916924 9.357395 10.751283 8.998542 7.715710 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165421 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616459 43 H 4.944738 5.449304 7.188720 5.797326 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356939 6.818407 8.580533 6.945452 4.859429 46 H 4.566112 5.328908 6.253253 4.559639 3.714013 47 H 8.300352 8.701554 10.409959 8.675422 6.872127 48 H 7.044676 7.611694 8.613039 6.933279 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286140 6.827744 4.503041 4.967809 22 C 6.654631 7.289123 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797891 1.469647 9.267842 9.165723 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117101 9.143457 2.509658 10.483535 10.510192 27 C 8.136393 7.597773 2.481219 9.433177 8.964637 28 C 10.316845 10.141708 3.778426 11.674838 11.520460 29 C 9.457584 8.766771 3.760659 10.737414 10.123225 30 C 10.474936 9.978195 4.270776 11.795604 11.350206 31 C 11.821723 11.197358 5.699034 13.127675 12.559273 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630450 5.466153 5.742718 34 H 2.891524 4.123423 4.789263 4.167405 5.117064 35 H 4.547009 3.839365 4.089927 5.565106 4.988114 36 H 3.345351 3.003215 5.342258 4.126976 3.842811 37 H 4.526218 4.631122 4.294150 5.487940 5.574456 38 H 4.015138 2.892897 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781836 7.101113 4.363320 5.343291 43 H 7.573202 8.328466 2.219827 8.915728 9.582054 44 H 5.764070 4.861778 7.957789 6.324346 5.492403 45 H 9.227925 9.524078 2.744105 10.599322 10.867130 46 H 7.388428 6.654071 2.669063 8.637344 8.005633 47 H 11.240177 11.164343 4.653813 12.608161 12.542962 48 H 9.807930 8.861071 4.628224 11.031347 10.182035 21 22 23 24 25 21 C 0.000000 22 C 6.865757 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831948 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959516 0.000000 26 C 8.831378 3.022847 11.093198 1.402964 9.029193 27 C 8.055359 3.775693 9.774201 1.402382 7.837834 28 C 9.883826 4.406272 12.200370 2.424425 9.869635 29 C 9.194274 4.956927 11.009050 2.425332 8.787750 30 C 10.053203 5.215040 12.167414 2.801321 9.763625 31 C 11.285965 6.619655 13.438930 4.229597 10.848301 32 H 4.932053 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813818 6.125282 4.665754 3.870579 34 H 2.644134 4.597202 5.107106 6.059886 4.134403 35 H 6.395687 4.867234 5.722397 4.890387 6.516175 36 H 6.130333 5.780774 4.311371 6.390271 6.561046 37 H 6.992463 4.639003 5.928882 5.348569 7.579846 38 H 3.676107 5.656105 5.115234 5.628940 3.138568 39 H 4.673289 7.271877 3.372147 7.420730 4.257631 40 H 5.014879 8.509363 2.162193 9.983302 6.292919 41 H 5.752470 9.428399 2.144692 9.837585 5.504523 42 H 1.081204 6.933270 5.138544 8.219851 3.149161 43 H 7.602233 1.080621 9.816621 2.946992 8.460023 44 H 3.135160 8.472853 6.176517 8.523577 1.081474 45 H 8.938744 2.724626 11.328470 2.165072 9.361484 46 H 7.495454 4.041940 8.879631 2.146510 7.179450 47 H 10.709687 5.065161 13.184783 3.407462 10.753452 48 H 9.557865 5.899373 11.170660 3.408667 8.934229 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701887 5.033308 6.817911 6.267565 7.067044 34 H 7.053714 6.561739 8.284145 7.868298 8.649477 35 H 6.246460 4.652235 7.182039 5.841666 7.013055 36 H 7.700586 6.336373 8.755500 7.577688 8.706253 37 H 6.539013 5.499012 7.627068 6.752645 7.724403 38 H 6.922312 5.333498 7.787597 6.409651 7.568126 39 H 8.795613 7.042530 9.686069 8.119182 9.389366 40 H 11.140722 10.255901 12.380700 11.587576 12.590583 41 H 11.208403 9.504660 12.145447 10.585476 11.866432 42 H 9.152795 8.599524 10.284865 9.794117 10.582109 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590800 8.255330 10.319918 9.086071 10.091686 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387736 3.255226 0.000000 34 H 10.014019 2.600322 1.779291 0.000000 35 H 8.253203 3.058780 4.263549 4.742529 0.000000 36 H 9.983777 2.497023 4.715378 4.521863 1.776177 37 H 9.030436 2.473889 4.856453 4.871169 1.774211 38 H 8.739420 4.031682 2.596255 3.461022 3.486425 39 H 10.539908 4.317400 4.524858 4.582935 3.537711 40 H 13.949306 4.492492 6.144177 4.647854 6.435118 41 H 13.012462 5.803936 6.595763 6.117199 5.550283 42 H 11.860663 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653328 5.377856 5.923689 44 H 11.080723 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841122 5.852270 7.031737 6.730744 46 H 4.595074 5.569000 4.603966 6.095387 3.760377 47 H 2.674790 8.952424 7.677659 9.100731 8.212676 48 H 2.674674 8.044444 6.794641 8.420425 6.039890 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929337 6.131871 6.047393 4.950192 0.000000 41 H 4.515275 6.282799 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344258 4.655060 43 H 6.816023 5.599296 6.650642 8.332474 9.349278 44 H 7.244549 8.325996 3.662061 4.639134 7.108605 45 H 8.028957 6.785740 7.414476 9.288293 11.167958 46 H 5.482126 4.845334 4.478975 6.044099 9.511428 47 H 9.751563 8.559778 8.797385 10.735300 13.276253 48 H 7.808060 7.138991 6.533384 8.108679 11.938662 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473610 7.597080 0.000000 44 H 5.766183 4.166474 9.281412 0.000000 45 H 11.638147 9.138493 2.245586 10.004373 0.000000 46 H 8.497664 8.098936 4.796305 7.573883 4.297090 47 H 13.190346 11.064170 4.696871 11.209099 2.451697 48 H 10.539245 10.243458 6.345035 9.119137 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640608525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000423 -0.000002902 -0.000001960 2 9 0.000000283 -0.000002225 -0.000000778 3 9 -0.000000157 0.000001181 -0.000000240 4 8 -0.000000161 0.000001386 0.000000582 5 7 -0.000000107 -0.000000972 0.000002763 6 7 0.000000057 -0.000000222 -0.000001241 7 7 -0.000000205 0.000000291 0.000003464 8 7 -0.000000167 -0.000001157 0.000004882 9 7 -0.000000250 0.000002462 -0.000000006 10 6 -0.000000044 0.000000021 0.000000039 11 6 0.000000141 -0.000000366 -0.000001526 12 6 0.000000109 -0.000001323 0.000001205 13 6 -0.000000073 0.000000321 0.000000003 14 6 0.000000030 0.000001023 -0.000002650 15 6 0.000000199 -0.000000975 -0.000001555 16 6 0.000000153 -0.000000797 -0.000000389 17 6 -0.000000190 0.000001787 0.000000341 18 6 0.000000214 -0.000001031 -0.000001408 19 6 0.000000107 -0.000000557 -0.000000464 20 6 -0.000000255 0.000002103 0.000000212 21 6 0.000000021 -0.000001844 0.000003530 22 6 0.000000394 -0.000002572 -0.000001656 23 6 -0.000000085 0.000000909 -0.000000148 24 6 0.000000092 -0.000000310 -0.000001091 25 6 -0.000000249 0.000000159 0.000004732 26 6 0.000000190 -0.000001155 -0.000001120 27 6 -0.000000064 0.000001242 -0.000000684 28 6 0.000000124 -0.000000417 -0.000000922 29 6 -0.000000169 0.000001947 -0.000000372 30 6 -0.000000078 0.000001134 -0.000000570 31 6 -0.000000326 0.000001823 -0.000000152 32 1 0.000000268 -0.000001279 -0.000002008 33 1 0.000000090 -0.000001408 0.000001345 34 1 0.000000227 -0.000002379 0.000000802 35 1 -0.000000097 0.000001926 -0.000002266 36 1 -0.000000012 0.000001442 -0.000002713 37 1 0.000000136 0.000000681 -0.000003821 38 1 -0.000000252 0.000001392 0.000001679 39 1 -0.000000354 0.000002691 0.000000600 40 1 0.000000206 -0.000001473 -0.000000798 41 1 -0.000000400 0.000003229 0.000000483 42 1 0.000000163 -0.000002908 0.000003126 43 1 0.000000516 -0.000003482 -0.000001813 44 1 -0.000000433 0.000001033 0.000005642 45 1 0.000000352 -0.000002355 -0.000001424 46 1 -0.000000180 0.000001865 -0.000000618 47 1 0.000000172 -0.000001090 -0.000000932 48 1 -0.000000361 0.000003150 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 68 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 ITU= 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00169 0.00283 0.00308 0.00500 Eigenvalues --- 0.00537 0.01018 0.01225 0.01435 0.01507 Eigenvalues --- 0.01810 0.01871 0.01908 0.01992 0.02069 Eigenvalues --- 0.02101 0.02139 0.02164 0.02167 0.02181 Eigenvalues --- 0.02197 0.02205 0.02212 0.02226 0.02239 Eigenvalues --- 0.02264 0.02270 0.02278 0.02312 0.02473 Eigenvalues --- 0.02519 0.02907 0.03343 0.03923 0.04536 Eigenvalues --- 0.04876 0.05034 0.05383 0.05599 0.05673 Eigenvalues --- 0.05736 0.05799 0.05974 0.06604 0.07113 Eigenvalues --- 0.07384 0.08376 0.08900 0.09314 0.12327 Eigenvalues --- 0.13253 0.14376 0.14812 0.15166 0.15432 Eigenvalues --- 0.15957 0.15984 0.16005 0.16012 0.16021 Eigenvalues --- 0.16036 0.16083 0.16171 0.16344 0.16773 Eigenvalues --- 0.18591 0.19018 0.19941 0.21374 0.21759 Eigenvalues --- 0.21958 0.22444 0.22715 0.23418 0.23459 Eigenvalues --- 0.24050 0.24345 0.24577 0.24734 0.24979 Eigenvalues --- 0.25175 0.25526 0.25955 0.26834 0.27232 Eigenvalues --- 0.27949 0.28464 0.29784 0.30282 0.31366 Eigenvalues --- 0.32629 0.33027 0.33847 0.34425 0.34452 Eigenvalues --- 0.34497 0.34568 0.34780 0.35091 0.35254 Eigenvalues --- 0.35333 0.35408 0.35434 0.35499 0.35568 Eigenvalues --- 0.35657 0.35706 0.35857 0.36064 0.36302 Eigenvalues --- 0.37218 0.41004 0.41917 0.42600 0.42792 Eigenvalues --- 0.43379 0.43787 0.44256 0.45380 0.46135 Eigenvalues --- 0.46352 0.46591 0.47367 0.47690 0.47793 Eigenvalues --- 0.48292 0.49140 0.49424 0.51449 0.52225 Eigenvalues --- 0.53290 0.54584 0.55685 0.57086 0.61155 Eigenvalues --- 0.63733 0.64789 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.17789137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.32952835D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.14121 -0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10211 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3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92489 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99116 -0.00000 0.00000 -0.00001 -0.00001 -2.99118 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22150 D36 1.17174 -0.00000 0.00000 -0.00001 -0.00001 1.17173 D37 -2.94271 0.00000 0.00000 -0.00001 -0.00001 -2.94273 D38 -0.89454 -0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 -0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00001 -0.00001 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00001 -0.00001 -2.01135 D52 -0.98665 0.00000 0.00000 -0.00001 -0.00001 -0.98666 D53 2.15880 0.00000 0.00000 -0.00001 -0.00001 2.15879 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91646 -0.00000 0.00000 -0.00005 -0.00005 1.91642 D64 -1.25245 -0.00000 0.00000 -0.00004 -0.00004 -1.25249 D65 -2.18633 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-0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12419 -0.00000 0.00000 -0.00009 -0.00009 -3.12428 D90 0.01758 -0.00000 0.00000 -0.00010 -0.00010 0.01749 D91 0.01579 -0.00000 0.00000 -0.00010 -0.00010 0.01569 D92 -3.12563 -0.00000 0.00000 -0.00010 -0.00010 -3.12573 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D102 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00123 D103 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00001 0.00001 3.14026 D112 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000594 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-2.079148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699139 2.560512 2 9 0 -3.564204 -1.141179 1.726097 3 9 0 -6.997814 -1.095872 -1.446862 4 8 0 -0.865137 0.299143 -1.248598 5 7 0 -2.138717 2.031009 0.744940 6 7 0 1.551840 -1.018678 0.226067 7 7 0 -1.836936 2.740413 -0.362775 8 7 0 -3.519406 3.728101 0.763355 9 7 0 8.662068 0.908680 -1.677689 10 6 0 -1.555355 -0.206440 -0.134770 11 6 0 -0.883247 -1.559357 0.254222 12 6 0 -1.436245 0.798077 1.034104 13 6 0 -3.029948 -0.451149 -0.476847 14 6 0 -0.800246 -2.502876 -0.946790 15 6 0 0.480494 -1.380375 0.864374 16 6 0 -3.962136 -0.902190 0.458123 17 6 0 -3.507672 -0.230917 -1.770224 18 6 0 2.651613 -0.963603 1.052150 19 6 0 -5.296483 -1.126444 0.164153 20 6 0 -4.838462 -0.441969 -2.116418 21 6 0 -3.143292 2.630340 1.400163 22 6 0 2.402606 -1.301762 2.359314 23 6 0 -5.711743 -0.886726 -1.136815 24 6 0 3.948702 -0.565166 0.487641 25 6 0 -2.694802 3.745807 -0.308657 26 6 0 5.109996 -0.509726 1.272899 27 6 0 4.036757 -0.229647 -0.871163 28 6 0 6.322519 -0.131731 0.722087 29 6 0 5.244406 0.149833 -1.433860 30 6 0 6.396719 0.200928 -0.638286 31 6 0 7.645496 0.591107 -1.211254 32 1 0 -1.524001 -2.012515 1.016860 33 1 0 -0.379433 1.029951 1.189531 34 1 0 -1.852730 0.390261 1.955080 35 1 0 -0.145835 -2.084411 -1.712906 36 1 0 -1.791213 -2.663998 -1.378821 37 1 0 -0.399222 -3.470694 -0.635020 38 1 0 -1.068418 1.252741 -1.303701 39 1 0 -2.801781 0.108870 -2.519669 40 1 0 -5.983359 -1.475522 0.925859 41 1 0 -5.196836 -0.267861 -3.124673 42 1 0 -3.555774 2.243147 2.321543 43 1 0 3.085088 -1.341445 3.196205 44 1 0 -2.716553 4.514533 -1.069034 45 1 0 5.073524 -0.764452 2.326825 46 1 0 3.139957 -0.271007 -1.478805 47 1 0 7.214230 -0.092664 1.338446 48 1 0 5.301397 0.407391 -2.486138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595102 4.267119 6.292464 0.000000 5 N 5.055874 3.613511 6.179985 2.931819 0.000000 6 N 2.560021 5.332823 8.712131 3.122990 4.815603 7 N 5.912158 4.734300 6.521272 2.772883 1.349577 8 N 7.136013 4.963745 6.344691 4.780257 2.187867 9 N 9.345860 12.855716 15.789345 9.556322 11.125903 10 C 3.848745 2.893447 5.668601 1.404503 2.473940 11 C 2.830176 3.086879 6.363681 2.390150 3.835067 12 C 3.653885 2.961043 6.377561 2.405375 1.448173 13 C 5.007996 2.369500 4.135282 2.417632 2.906573 14 C 3.918433 4.078972 6.374919 2.818973 5.020914 15 C 1.746932 4.142387 7.832487 3.015983 4.302566 16 C 5.222126 1.350269 3.589125 3.734635 3.465657 17 C 6.248908 3.613314 3.610235 2.745187 3.649164 18 C 2.535307 6.254768 9.968651 4.388108 5.657679 19 C 6.530302 2.332525 2.343253 4.864668 4.503145 20 C 7.395833 4.108229 2.353443 4.133965 4.646678 21 C 5.937826 3.808905 6.070218 4.200049 1.340778 22 C 1.710429 6.002464 10.143829 5.124263 5.859794 23 C 7.489975 3.587887 1.339347 4.990828 4.982037 24 C 3.975775 7.636054 11.128799 5.189855 6.622915 25 C 7.053682 5.364580 6.576723 4.013809 2.088021 26 C 4.698070 8.708954 12.423354 6.535627 7.699215 27 C 4.973004 8.084013 11.083480 4.944759 6.771915 28 C 6.072586 9.988709 13.530158 7.465363 8.733297 29 C 6.289890 9.446886 12.305442 6.114175 7.924424 30 C 6.761256 10.325287 13.481432 7.288119 8.838336 31 C 8.185532 11.716920 14.742046 8.515721 10.081212 32 H 2.767229 2.329093 6.072297 3.303053 4.099012 33 H 3.256659 3.891591 7.434559 2.591228 2.072404 34 H 3.393012 2.308005 6.344580 3.353684 2.058709 35 H 4.383514 4.939806 6.928031 2.532648 5.191269 36 H 4.786764 3.886257 5.438046 3.107214 5.164709 37 H 3.830572 4.584608 7.059765 3.847756 5.932864 38 H 5.191985 4.597769 6.379202 0.976581 2.438887 39 H 6.457611 4.491152 4.495443 2.324310 3.846030 40 H 6.933702 2.569918 2.608267 5.837285 5.206704 41 H 8.351580 5.192123 2.596955 4.754448 5.441581 42 H 5.843685 3.436319 6.098981 4.874894 2.130430 43 H 2.445227 6.812812 11.103301 6.168636 6.683583 44 H 7.988026 6.365403 7.067433 4.607549 3.129264 45 H 4.428413 8.666784 12.651789 7.013029 7.895149 46 H 4.905290 7.481603 10.171324 4.052017 6.173226 47 H 6.770902 10.836249 14.517113 8.492495 9.609363 48 H 7.114109 9.936795 12.434247 6.290418 8.272322 6 7 8 9 10 6 N 0.000000 7 N 5.095224 0.000000 8 N 6.966931 2.252643 0.000000 9 N 7.608833 10.738405 12.739551 0.000000 10 C 3.231810 2.969043 4.488289 10.393259 0.000000 11 C 2.494549 4.447272 5.930073 10.046718 1.559945 12 C 3.589175 2.425797 3.605261 10.456672 1.545803 13 C 4.670006 3.409158 4.386775 11.831923 1.533402 14 C 3.018401 5.376605 7.010243 10.085054 2.550135 15 C 1.298477 4.884391 6.488908 8.867920 2.553644 16 C 5.520086 4.296382 4.661413 12.931028 2.574526 17 C 5.495854 3.687963 4.700317 12.223331 2.546930 18 C 1.376571 5.989058 7.757381 6.861708 4.436288 19 C 6.849450 5.215238 5.204196 14.225866 3.864169 20 C 6.830504 4.712958 5.236648 13.575016 3.842030 21 C 6.061196 2.196960 1.323656 12.320869 3.595119 22 C 2.314019 6.459308 7.932013 7.769448 4.804752 23 C 7.391515 5.363712 5.451020 14.495602 4.329254 24 C 2.453374 6.717415 8.618631 5.392281 5.550741 25 C 6.404703 1.322755 1.352588 11.785671 4.116896 26 C 3.743710 7.842110 9.627325 4.830638 6.819122 27 C 2.828657 6.601514 8.685103 4.831126 5.640437 28 C 4.877714 8.717961 10.571825 3.509255 7.924688 29 C 4.213766 7.616018 9.717827 3.509375 6.931906 30 C 5.070247 8.620787 10.617678 2.590961 7.978406 31 C 6.464514 9.759915 11.764134 1.162684 9.297879 32 H 3.327741 4.958996 6.082810 10.933891 2.142228 33 H 2.975729 2.731235 4.161859 9.486011 2.159914 34 H 4.070097 3.300896 3.916528 11.136730 2.193617 35 H 2.788817 5.287873 7.162273 9.302633 2.829141 36 H 4.056938 5.499282 6.959490 11.050993 2.764577 37 H 3.249691 6.381143 7.969545 10.117957 3.498893 38 H 3.790157 1.920710 4.050613 9.743748 1.932024 39 H 5.269198 3.536684 4.938832 11.522521 2.709381 40 H 7.581401 6.052066 5.759788 15.064907 4.726809 41 H 7.572042 5.288358 5.822220 13.983821 4.712078 42 H 6.412351 3.226026 2.152757 12.924796 4.004451 43 H 3.358087 7.318074 8.674006 7.740841 5.823859 44 H 7.107242 2.102387 2.149581 11.951806 4.950638 45 H 4.108537 8.201980 9.821706 5.631443 7.093156 46 H 2.446982 5.923145 8.085003 5.650214 4.884318 47 H 5.844446 9.635563 11.407888 3.492276 8.893196 48 H 4.842408 7.804324 9.969598 3.492706 7.274667 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526544 0.000000 14 C 1.529558 3.901888 3.066269 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812287 4.486721 17 C 3.570818 3.635092 1.396262 3.629050 4.916080 18 C 3.672445 4.451339 5.905978 4.275565 2.218719 19 C 4.435332 4.400231 2.450323 4.831657 5.824797 20 C 4.744703 4.799852 2.441106 4.682153 6.169037 21 C 4.896381 2.530849 3.609929 6.111299 5.431826 22 C 3.910831 4.571901 6.187083 4.757232 2.436296 23 C 5.069693 5.082453 2.795945 5.174056 6.526274 24 C 4.938688 5.581640 7.045906 5.325863 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679869 8.326087 6.620470 4.728341 27 C 5.219297 5.885577 7.081163 5.345081 4.121076 28 C 7.360712 7.820506 9.434411 7.690335 5.975668 29 C 6.581724 7.151375 8.351167 6.619057 5.506203 30 C 7.542751 8.031738 9.450573 7.694286 6.305571 31 C 8.916927 9.357483 10.751314 8.998512 7.715713 32 H 1.094319 2.812014 2.633799 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149918 2.579704 34 H 2.762938 1.089940 2.829855 4.230700 3.125496 35 H 2.165422 4.185686 3.537442 1.091009 2.744145 36 H 2.170591 4.234876 2.691603 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718735 38 H 3.220141 2.409844 2.726633 3.782058 3.746062 39 H 3.762742 3.868980 2.130448 3.647097 4.943980 40 H 5.144829 5.084999 3.426304 5.605974 6.464846 41 H 5.629560 5.707337 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920039 6.387463 5.616468 43 H 4.944738 5.449283 7.188713 5.797340 3.496120 44 H 6.481062 4.458074 5.010679 7.275384 6.979192 45 H 6.356940 6.818337 8.580501 6.945491 4.859428 46 H 4.566115 5.329098 6.253328 4.559549 3.714019 47 H 8.300353 8.701538 10.409946 8.675439 6.872127 48 H 7.044679 7.611870 8.613110 6.933202 6.137031 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640656 6.814647 0.000000 19 C 1.384626 2.782738 7.999205 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746560 4.286131 6.827771 4.503041 4.967799 22 C 6.654632 7.289114 1.372965 8.007836 8.555962 23 C 2.367528 2.385208 8.645415 1.386515 1.385659 24 C 7.918069 7.797897 1.469648 9.267854 9.165727 25 C 4.878316 4.314078 7.253585 5.543566 5.039915 26 C 9.117098 9.143442 2.509658 10.483533 10.510179 27 C 8.136437 7.597811 2.481220 9.433212 8.964667 28 C 10.316851 10.141701 3.778426 11.674842 11.520453 29 C 9.457631 8.766812 3.760660 10.737452 10.123258 30 C 10.474964 9.978214 4.270776 11.795626 11.350220 31 C 11.821754 11.197381 5.699034 13.127701 12.559290 32 H 2.736697 3.857056 4.305486 3.967852 4.823867 33 H 4.135685 4.487295 3.630478 5.466152 5.742716 34 H 2.891523 4.123420 4.789293 4.167403 5.117059 35 H 4.546996 3.839359 4.089922 5.565090 4.988105 36 H 3.345331 3.003218 5.342253 4.126955 3.842810 37 H 4.526206 4.631124 4.294141 5.487928 5.574457 38 H 4.015141 2.892895 4.929589 5.068693 4.212574 39 H 3.352001 1.084161 6.606633 3.866839 2.148046 40 H 2.152401 3.866126 8.651055 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678398 4.781827 7.101144 4.363318 5.343279 43 H 7.573203 8.328456 2.219828 8.915732 9.582048 44 H 5.764076 4.861773 7.957801 6.324352 5.492397 45 H 9.227902 9.524043 2.744105 10.599303 10.867100 46 H 7.388492 6.654135 2.669065 8.637396 8.005683 47 H 11.240172 11.164324 4.653813 12.608156 12.542945 48 H 9.807993 8.861133 4.628225 11.031399 10.182085 21 22 23 24 25 21 C 0.000000 22 C 6.865740 0.000000 23 C 5.040134 8.845215 0.000000 24 C 7.832007 2.536957 9.801349 0.000000 25 C 2.089372 7.653731 5.590004 7.959568 0.000000 26 C 8.831363 3.022843 11.093191 1.402964 9.029161 27 C 8.055530 3.775694 9.774230 1.402382 7.838019 28 C 9.883846 4.406269 12.200368 2.424425 9.869641 29 C 9.194460 4.956927 11.009082 2.425332 8.787954 30 C 10.053315 5.215039 12.167431 2.801321 9.763738 31 C 11.286094 6.619653 13.438949 4.229597 10.848437 32 H 4.932051 4.210177 4.841786 5.685541 6.023790 33 H 3.200707 3.813794 6.125281 4.665812 3.870578 34 H 2.644133 4.597198 5.107102 6.059937 4.134403 35 H 6.395688 4.867244 5.722383 4.890372 6.516180 36 H 6.130326 5.780784 4.311359 6.390259 6.561047 37 H 6.992461 4.639024 5.928876 5.348542 7.579848 38 H 3.676107 5.656074 5.115235 5.628960 3.138569 39 H 4.673278 7.271864 3.372147 7.420732 4.257620 40 H 5.014883 8.509371 2.162193 9.983317 6.292926 41 H 5.752457 9.428393 2.144692 9.837585 5.504512 42 H 1.081204 6.933260 5.138536 8.219914 3.149161 43 H 7.602207 1.080621 9.816621 2.946991 8.459983 44 H 3.135160 8.472818 6.176517 8.523626 1.081474 45 H 8.938646 2.724622 11.328448 2.165072 9.361362 46 H 7.495699 4.041943 8.879677 2.146511 7.179726 47 H 10.709660 5.065157 13.184772 3.407462 10.753405 48 H 9.558118 5.899373 11.170705 3.408667 8.934520 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385297 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137205 8.074163 7.516190 8.389079 33 H 5.701876 5.033466 6.817930 6.267723 7.067138 34 H 7.053715 6.561859 8.284168 7.868422 8.649555 35 H 6.246473 4.652177 7.182043 5.841610 7.013030 36 H 7.700597 6.336325 8.755503 7.577639 8.706229 37 H 6.539034 5.498914 7.627071 6.752548 7.724353 38 H 6.922280 5.333609 7.787588 6.409766 7.568181 39 H 8.795593 7.042569 9.686058 8.119224 9.389382 40 H 11.140724 10.255936 12.380708 11.587613 12.590607 41 H 11.208387 9.504684 12.145437 10.585503 11.866441 42 H 9.152788 8.599687 10.284891 9.794294 10.582220 43 H 2.913952 4.322644 4.250368 5.322036 5.296144 44 H 9.590761 8.255519 10.319918 9.086285 10.091802 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396423 47 H 2.146168 3.872656 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387838 3.255219 0.000000 34 H 10.014105 2.600317 1.779290 0.000000 35 H 8.253174 3.058780 4.263562 4.742533 0.000000 36 H 9.983750 2.497022 4.715381 4.521856 1.776177 37 H 9.030380 2.473889 4.856458 4.871168 1.774211 38 H 8.739485 4.031682 2.596255 3.461022 3.486430 39 H 10.539929 4.317411 4.524857 4.582932 3.537712 40 H 13.949333 4.492496 6.144177 4.647853 6.435101 41 H 13.012474 5.803950 6.595760 6.117194 5.550275 42 H 11.860790 4.892950 3.583635 2.543195 6.828779 43 H 6.630066 5.142332 4.653296 5.377847 5.923700 44 H 11.080864 6.955249 4.765035 5.186625 7.111205 45 H 4.579364 6.841126 5.852184 7.031682 6.730782 46 H 4.595073 5.568995 4.604196 6.095554 3.760275 47 H 2.674790 8.952425 7.677640 9.100726 8.212694 48 H 2.674674 8.044439 6.794848 8.420585 6.039809 36 37 38 39 40 36 H 0.000000 37 H 1.772466 0.000000 38 H 3.983582 4.817240 0.000000 39 H 3.164109 4.705048 2.406568 0.000000 40 H 4.929312 6.131855 6.047396 4.950192 0.000000 41 H 4.515279 6.282803 4.761513 2.498848 4.299288 42 H 6.394251 7.166106 4.506688 5.344248 4.655062 43 H 6.816034 5.599322 6.650606 8.332458 9.349288 44 H 7.244552 8.325999 3.662063 4.639124 7.108613 45 H 8.028991 6.785810 7.414394 9.288252 11.167945 46 H 5.482048 4.845179 4.479163 6.044168 9.511476 47 H 9.751579 8.559807 8.797347 10.735276 13.276253 48 H 7.807990 7.138854 6.533554 8.108745 11.938711 41 42 43 44 45 41 H 0.000000 42 H 6.217678 0.000000 43 H 10.473602 7.597064 0.000000 44 H 5.766173 4.166474 9.281367 0.000000 45 H 11.638115 9.138406 2.245578 10.004241 0.000000 46 H 8.497707 8.099163 4.796308 7.574168 4.297091 47 H 13.190325 11.064153 4.696865 11.209044 2.451696 48 H 10.539288 10.243695 6.345036 9.119448 4.958805 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760699 0.0622953 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2625731730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2529 2081. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000398 -0.000002788 -0.000001876 2 9 0.000000321 -0.000002252 -0.000000596 3 9 -0.000000058 0.000001199 -0.000000222 4 8 -0.000000343 0.000001288 0.000000661 5 7 0.000000015 -0.000001121 0.000002718 6 7 0.000000065 -0.000000121 -0.000001125 7 7 -0.000000181 0.000000280 0.000003538 8 7 -0.000000108 -0.000001151 0.000004894 9 7 -0.000000340 0.000002457 0.000000052 10 6 0.000000193 0.000000100 -0.000000062 11 6 0.000000095 -0.000000457 -0.000001523 12 6 0.000000052 -0.000001264 0.000001250 13 6 -0.000000050 0.000000307 0.000000119 14 6 -0.000000009 0.000000941 -0.000002661 15 6 0.000000323 -0.000000972 -0.000001717 16 6 0.000000132 -0.000000743 -0.000000598 17 6 -0.000000287 0.000001768 0.000000233 18 6 0.000000137 -0.000000981 -0.000001346 19 6 0.000000032 -0.000000550 -0.000000556 20 6 -0.000000179 0.000002092 0.000000257 21 6 -0.000000027 -0.000001674 0.000003478 22 6 0.000000378 -0.000002751 -0.000001677 23 6 -0.000000163 0.000000892 -0.000000116 24 6 0.000000096 -0.000000345 -0.000001089 25 6 -0.000000344 0.000000131 0.000004707 26 6 0.000000313 -0.000001121 -0.000001195 27 6 -0.000000228 0.000001177 -0.000000605 28 6 0.000000002 -0.000000528 -0.000000738 29 6 -0.000000206 0.000001989 -0.000000430 30 6 -0.000000181 0.000001132 -0.000000490 31 6 0.000000041 0.000001900 -0.000000352 32 1 0.000000221 -0.000001284 -0.000001974 33 1 0.000000081 -0.000001409 0.000001292 34 1 0.000000220 -0.000002377 0.000000790 35 1 -0.000000081 0.000001962 -0.000002250 36 1 0.000000002 0.000001430 -0.000002708 37 1 0.000000156 0.000000687 -0.000003826 38 1 -0.000000252 0.000001434 0.000001671 39 1 -0.000000316 0.000002688 0.000000605 40 1 0.000000241 -0.000001452 -0.000000781 41 1 -0.000000400 0.000003221 0.000000491 42 1 0.000000158 -0.000002922 0.000003160 43 1 0.000000515 -0.000003489 -0.000001906 44 1 -0.000000448 0.000001028 0.000005643 45 1 0.000000306 -0.000002370 -0.000001435 46 1 -0.000000169 0.000001908 -0.000000594 47 1 0.000000202 -0.000001075 -0.000000977 48 1 -0.000000324 0.000003189 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001529 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 0.000000041 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 69 DE= -1.27D-11 DEPred=-2.08D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 ITU= -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00176 0.00280 0.00311 0.00501 Eigenvalues --- 0.00537 0.01019 0.01225 0.01432 0.01503 Eigenvalues --- 0.01808 0.01870 0.01906 0.01991 0.02067 Eigenvalues --- 0.02099 0.02139 0.02163 0.02167 0.02180 Eigenvalues --- 0.02197 0.02206 0.02211 0.02224 0.02239 Eigenvalues --- 0.02263 0.02270 0.02278 0.02311 0.02473 Eigenvalues --- 0.02519 0.02908 0.03345 0.03922 0.04628 Eigenvalues --- 0.04879 0.05037 0.05379 0.05600 0.05675 Eigenvalues --- 0.05739 0.05807 0.05984 0.06596 0.07116 Eigenvalues --- 0.07348 0.08380 0.08897 0.09314 0.12314 Eigenvalues --- 0.13226 0.14378 0.14796 0.15130 0.15443 Eigenvalues --- 0.15958 0.15985 0.16005 0.16011 0.16021 Eigenvalues --- 0.16037 0.16081 0.16177 0.16348 0.16762 Eigenvalues --- 0.18596 0.18970 0.19914 0.21366 0.21767 Eigenvalues --- 0.21963 0.22445 0.22709 0.23420 0.23454 Eigenvalues --- 0.24052 0.24351 0.24552 0.24724 0.24979 Eigenvalues --- 0.25173 0.25534 0.25950 0.26820 0.27247 Eigenvalues --- 0.27986 0.28462 0.29803 0.30307 0.31349 Eigenvalues --- 0.32621 0.33032 0.33853 0.34425 0.34452 Eigenvalues --- 0.34497 0.34567 0.34782 0.35095 0.35251 Eigenvalues --- 0.35328 0.35408 0.35436 0.35500 0.35569 Eigenvalues --- 0.35659 0.35701 0.35855 0.36062 0.36303 Eigenvalues --- 0.37235 0.41023 0.41921 0.42598 0.42794 Eigenvalues --- 0.43388 0.43799 0.44287 0.45400 0.46157 Eigenvalues --- 0.46362 0.46596 0.47366 0.47690 0.47793 Eigenvalues --- 0.48271 0.49153 0.49454 0.51516 0.52215 Eigenvalues --- 0.53313 0.54590 0.55691 0.57084 0.61124 Eigenvalues --- 0.63754 0.64793 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.32857648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44245 0.55755 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.429385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699181 2.560512 2 9 0 -3.564201 -1.141146 1.726113 3 9 0 -6.997823 -1.095863 -1.446834 4 8 0 -0.865136 0.299112 -1.248616 5 7 0 -2.138692 2.031013 0.744909 6 7 0 1.551833 -1.018682 0.226075 7 7 0 -1.836912 2.740400 -0.362816 8 7 0 -3.519370 3.728114 0.763310 9 7 0 8.662041 0.908756 -1.677669 10 6 0 -1.555352 -0.206451 -0.134777 11 6 0 -0.883253 -1.559369 0.254228 12 6 0 -1.436227 0.798079 1.034084 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800256 -2.502901 -0.946775 15 6 0 0.480490 -1.380390 0.864380 16 6 0 -3.962136 -0.902173 0.458136 17 6 0 -3.507676 -0.230938 -1.770223 18 6 0 2.651608 -0.963620 1.052156 19 6 0 -5.296486 -1.126422 0.164176 20 6 0 -4.838468 -0.441987 -2.116408 21 6 0 -3.143260 2.630359 1.400130 22 6 0 2.402606 -1.301802 2.359315 23 6 0 -5.711749 -0.886722 -1.136795 24 6 0 3.948694 -0.565168 0.487649 25 6 0 -2.694772 3.745801 -0.308707 26 6 0 5.110004 -0.509799 1.272889 27 6 0 4.036729 -0.229560 -0.871134 28 6 0 6.322522 -0.131785 0.722079 29 6 0 5.244373 0.149940 -1.433828 30 6 0 6.396702 0.200965 -0.638272 31 6 0 7.645473 0.591166 -1.211237 32 1 0 -1.524010 -2.012515 1.016870 33 1 0 -0.379412 1.029947 1.189501 34 1 0 -1.852710 0.390277 1.955068 35 1 0 -0.145843 -2.084446 -1.712894 36 1 0 -1.791224 -2.664022 -1.378804 37 1 0 -0.399237 -3.470717 -0.634995 38 1 0 -1.068411 1.252712 -1.303729 39 1 0 -2.801785 0.108832 -2.519676 40 1 0 -5.983361 -1.475482 0.925890 41 1 0 -5.196845 -0.267892 -3.124665 42 1 0 -3.555739 2.243180 2.321518 43 1 0 3.085090 -1.341494 3.196203 44 1 0 -2.716521 4.514517 -1.069094 45 1 0 5.073548 -0.764600 2.326797 46 1 0 3.139917 -0.270866 -1.478762 47 1 0 7.214245 -0.092774 1.338424 48 1 0 5.301348 0.407568 -2.486090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055904 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815579 7 N 5.912190 4.734295 6.521274 2.772882 1.349577 8 N 7.136044 4.963737 6.344692 4.780256 2.187867 9 N 9.345860 12.855693 15.789336 9.556300 11.125834 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653912 2.961042 6.377563 2.405375 1.448173 13 C 5.008003 2.369500 4.135282 2.417632 2.906573 14 C 3.918419 4.078983 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657667 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937855 3.808898 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143827 5.124278 5.859808 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636042 11.128796 5.189852 6.622885 25 C 7.053714 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708952 12.423358 6.535642 7.699225 27 C 4.973003 8.083985 11.083467 4.944721 6.771824 28 C 6.072587 9.988703 13.530159 7.465369 8.733290 29 C 6.289889 9.446857 12.305428 6.114136 7.924328 30 C 6.761257 10.325268 13.481425 7.288103 8.838280 31 C 8.185532 11.716899 14.742038 8.515701 10.081148 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308003 6.344583 3.353684 2.058709 35 H 4.383503 4.939814 6.928038 2.532644 5.191266 36 H 4.786752 3.886272 5.438053 3.107210 5.164711 37 H 3.830547 4.584619 7.059770 3.847754 5.932864 38 H 5.192010 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324308 3.846035 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843710 3.436311 6.098985 4.874894 2.130430 43 H 2.445228 6.812810 11.103299 6.168654 6.683602 44 H 7.988060 6.365396 7.067432 4.607548 3.129264 45 H 4.428415 8.666794 12.651799 7.013062 7.895203 46 H 4.905287 7.481565 10.171303 4.051950 6.173093 47 H 6.770904 10.836249 14.517118 8.492512 9.609379 48 H 7.114108 9.936757 12.434226 6.290361 8.272190 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608832 10.738333 12.739464 0.000000 10 C 3.231800 2.969042 4.488288 10.393235 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589151 2.425797 3.605261 10.456619 1.545803 13 C 4.670000 3.409158 4.386774 11.831904 1.533403 14 C 3.018411 5.376604 7.010243 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661408 12.931009 2.574526 17 C 5.495851 3.687967 4.700321 12.223317 2.546930 18 C 1.376571 5.989051 7.757368 6.861708 4.436285 19 C 6.849446 5.215236 5.204193 14.225850 3.864169 20 C 6.830502 4.712962 5.236653 13.575005 3.842030 21 C 6.061171 2.196960 1.323656 12.320791 3.595119 22 C 2.314019 6.459328 7.932029 7.769449 4.804760 23 C 7.391512 5.363713 5.451021 14.495590 4.329254 24 C 2.453373 6.717389 8.618598 5.392281 5.550731 25 C 6.404681 1.322755 1.352588 11.785588 4.116895 26 C 3.743709 7.842128 9.627339 4.830638 6.819128 27 C 2.828655 6.601417 8.685000 4.831126 5.640401 28 C 4.877712 8.717959 10.571818 3.509255 7.924687 29 C 4.213764 7.615914 9.717712 3.509376 6.931869 30 C 5.070245 8.620731 10.617612 2.590961 7.978386 31 C 6.464513 9.759849 11.764055 1.162684 9.297857 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975698 2.731235 4.161860 9.485949 2.159913 34 H 4.070072 3.300896 3.916529 11.136677 2.193617 35 H 2.788827 5.287870 7.162270 9.302651 2.829140 36 H 4.056946 5.499282 6.959493 11.051010 2.764578 37 H 3.249707 6.381142 7.969545 10.117990 3.498893 38 H 3.790146 1.920710 4.050612 9.743708 1.932024 39 H 5.269196 3.536690 4.938838 11.522507 2.709380 40 H 7.581396 6.052064 5.759783 15.064891 4.726809 41 H 7.572041 5.288363 5.822227 13.983813 4.712078 42 H 6.412325 3.226026 2.152757 12.924719 4.004451 43 H 3.358086 7.318100 8.674029 7.740842 5.823869 44 H 7.107222 2.102387 2.149581 11.951719 4.950637 45 H 4.108536 8.202043 9.821772 5.631443 7.093179 46 H 2.446980 5.922997 8.084852 5.650215 4.884260 47 H 5.844445 9.635587 11.407911 3.492276 8.893204 48 H 4.842406 7.804176 9.969438 3.492706 7.274615 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451327 5.905975 4.275567 2.218719 19 C 4.435333 4.400232 2.450323 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571912 6.187086 4.757225 2.436296 23 C 5.069691 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581614 7.045899 5.325871 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679874 8.326093 6.620463 4.728341 27 C 5.219296 5.885503 7.081136 5.345112 4.121074 28 C 7.360711 7.820498 9.434411 7.690333 5.975667 29 C 6.581722 7.151300 8.351139 6.619088 5.506201 30 C 7.542749 8.031693 9.450558 7.694301 6.305570 31 C 8.916925 9.357434 10.751297 8.998529 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616463 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356939 6.818376 8.580519 6.945469 4.859429 46 H 4.566113 5.328990 6.253286 4.559600 3.714015 47 H 8.300353 8.701547 10.409953 8.675429 6.872128 48 H 7.044677 7.611771 8.613070 6.933246 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286135 6.827757 4.503040 4.967804 22 C 6.654632 7.289119 1.372965 8.007834 8.555965 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918060 7.797894 1.469648 9.267847 9.165725 25 C 4.878312 4.314081 7.253576 5.543563 5.039919 26 C 9.117099 9.143451 2.509658 10.483534 10.510187 27 C 8.136413 7.597789 2.481219 9.433192 8.964650 28 C 10.316848 10.141705 3.778426 11.674840 11.520457 29 C 9.457604 8.766789 3.760660 10.737431 10.123240 30 C 10.474948 9.978204 4.270776 11.795614 11.350212 31 C 11.821737 11.197368 5.699034 13.127687 12.559281 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167405 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294144 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781831 7.101127 4.363317 5.343285 43 H 7.573203 8.328462 2.219827 8.915731 9.582052 44 H 5.764072 4.861775 7.957795 6.324348 5.492400 45 H 9.227915 9.524063 2.744105 10.599314 10.867116 46 H 7.388456 6.654099 2.669064 8.637367 8.005655 47 H 11.240175 11.164335 4.653813 12.608159 12.542955 48 H 9.807958 8.861098 4.628225 11.031370 10.182057 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831974 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590004 7.959540 0.000000 26 C 8.831372 3.022845 11.093195 1.402964 9.029180 27 C 8.055434 3.775694 9.774213 1.402382 7.837916 28 C 9.883836 4.406271 12.200369 2.424425 9.869639 29 C 9.194356 4.956927 11.009064 2.425332 8.787840 30 C 10.053253 5.215039 12.167422 2.801321 9.763675 31 C 11.286022 6.619654 13.438938 4.229598 10.848361 32 H 4.932051 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665779 3.870578 34 H 2.644134 4.597201 5.107105 6.059907 4.134403 35 H 6.395687 4.867238 5.722390 4.890381 6.516176 36 H 6.130330 5.780777 4.311366 6.390266 6.561047 37 H 6.992462 4.639009 5.928880 5.348556 7.579847 38 H 3.676106 5.656093 5.115235 5.628949 3.138568 39 H 4.673283 7.271872 3.372147 7.420731 4.257626 40 H 5.014879 8.509366 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837585 5.504518 42 H 1.081204 6.933268 5.138539 8.219879 3.149161 43 H 7.602225 1.080621 9.816622 2.946992 8.460010 44 H 3.135160 8.472841 6.176516 8.523600 1.081474 45 H 8.938702 2.724624 11.328460 2.165072 9.361431 46 H 7.495561 4.041942 8.879651 2.146510 7.179571 47 H 10.709676 5.065160 13.184778 3.407462 10.753433 48 H 9.557976 5.899373 11.170680 3.408667 8.934357 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701882 5.033376 6.817919 6.267633 7.067084 34 H 7.053714 6.561791 8.284154 7.868351 8.649511 35 H 6.246466 4.652211 7.182041 5.841642 7.013045 36 H 7.700591 6.336353 8.755502 7.577667 8.706243 37 H 6.539021 5.498968 7.627068 6.752602 7.724380 38 H 6.922298 5.333547 7.787594 6.409702 7.568151 39 H 8.795604 7.042547 9.686065 8.119201 9.389373 40 H 11.140723 10.255916 12.380703 11.587592 12.590593 41 H 11.208396 9.504670 12.145443 10.585488 11.866436 42 H 9.152793 8.599596 10.284877 9.794195 10.582158 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590784 8.255414 10.319919 9.086166 10.091738 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387780 3.255223 0.000000 34 H 10.014056 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030410 2.473890 4.856455 4.871169 1.774211 38 H 8.739449 4.031682 2.596254 3.461022 3.486427 39 H 10.539918 4.317404 4.524857 4.582934 3.537710 40 H 13.949318 4.492493 6.144177 4.647854 6.435110 41 H 13.012468 5.803942 6.595761 6.117198 5.550278 42 H 11.860719 4.892950 3.583636 2.543196 6.828778 43 H 6.630067 5.142331 4.653317 5.377854 5.923693 44 H 11.080786 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852232 7.031712 6.730761 46 H 4.595074 5.568998 4.604066 6.095459 3.760333 47 H 2.674790 8.952425 7.677650 9.100728 8.212685 48 H 2.674674 8.044442 6.794731 8.420494 6.039855 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394257 7.166107 4.506688 5.344253 4.655059 43 H 6.816026 5.599305 6.650629 8.332468 9.349283 44 H 7.244551 8.325997 3.662062 4.639130 7.108608 45 H 8.028972 6.785769 7.414441 9.288275 11.167952 46 H 5.482093 4.845266 4.479057 6.044129 9.511449 47 H 9.751570 8.559790 8.797369 10.735290 13.276253 48 H 7.808030 7.138930 6.533459 8.108708 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473607 7.597077 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638133 9.138456 2.245582 10.004316 0.000000 46 H 8.497683 8.099035 4.796306 7.574008 4.297090 47 H 13.190337 11.064164 4.696868 11.209077 2.451696 48 H 10.539264 10.243562 6.345035 9.119274 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633879370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000462 -0.000002910 -0.000001919 2 9 0.000000313 -0.000002231 -0.000000694 3 9 -0.000000098 0.000001192 -0.000000219 4 8 -0.000000178 0.000001330 0.000000550 5 7 0.000000019 -0.000001047 0.000002666 6 7 0.000000149 -0.000000161 -0.000001275 7 7 -0.000000250 0.000000288 0.000003514 8 7 -0.000000138 -0.000001076 0.000004796 9 7 -0.000000305 0.000002440 0.000000024 10 6 0.000000008 0.000000036 0.000000117 11 6 0.000000112 -0.000000349 -0.000001596 12 6 0.000000066 -0.000001294 0.000001227 13 6 0.000000007 0.000000336 -0.000000026 14 6 0.000000040 0.000001019 -0.000002664 15 6 0.000000196 -0.000000996 -0.000001528 16 6 0.000000074 -0.000000812 -0.000000396 17 6 -0.000000262 0.000001788 0.000000256 18 6 0.000000164 -0.000001082 -0.000001308 19 6 0.000000053 -0.000000552 -0.000000522 20 6 -0.000000256 0.000002087 0.000000262 21 6 0.000000003 -0.000001811 0.000003530 22 6 0.000000396 -0.000002555 -0.000001730 23 6 -0.000000088 0.000000915 -0.000000155 24 6 0.000000088 -0.000000333 -0.000001007 25 6 -0.000000294 0.000000126 0.000004785 26 6 0.000000218 -0.000001132 -0.000001160 27 6 -0.000000145 0.000001209 -0.000000672 28 6 0.000000074 -0.000000449 -0.000000807 29 6 -0.000000228 0.000001954 -0.000000475 30 6 -0.000000123 0.000001105 -0.000000432 31 6 -0.000000085 0.000001902 -0.000000278 32 1 0.000000252 -0.000001285 -0.000001986 33 1 0.000000086 -0.000001413 0.000001339 34 1 0.000000231 -0.000002384 0.000000793 35 1 -0.000000097 0.000001930 -0.000002257 36 1 -0.000000021 0.000001444 -0.000002709 37 1 0.000000138 0.000000677 -0.000003810 38 1 -0.000000258 0.000001426 0.000001686 39 1 -0.000000340 0.000002685 0.000000601 40 1 0.000000220 -0.000001467 -0.000000796 41 1 -0.000000392 0.000003226 0.000000487 42 1 0.000000143 -0.000002927 0.000003181 43 1 0.000000483 -0.000003481 -0.000001855 44 1 -0.000000433 0.000001027 0.000005636 45 1 0.000000351 -0.000002354 -0.000001449 46 1 -0.000000181 0.000001871 -0.000000626 47 1 0.000000175 -0.000001081 -0.000000955 48 1 -0.000000350 0.000003168 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001527 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 0.000000019 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 70 DE= -3.09D-11 DEPred=-2.43D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 ITU= 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00168 0.00282 0.00309 0.00501 Eigenvalues --- 0.00537 0.01019 0.01224 0.01443 0.01506 Eigenvalues --- 0.01809 0.01871 0.01909 0.01994 0.02069 Eigenvalues --- 0.02100 0.02139 0.02164 0.02167 0.02180 Eigenvalues --- 0.02197 0.02206 0.02212 0.02225 0.02240 Eigenvalues --- 0.02264 0.02270 0.02278 0.02313 0.02473 Eigenvalues --- 0.02519 0.02909 0.03352 0.03924 0.04557 Eigenvalues --- 0.04879 0.05039 0.05389 0.05600 0.05676 Eigenvalues --- 0.05750 0.05801 0.05983 0.06613 0.07116 Eigenvalues --- 0.07393 0.08382 0.08902 0.09314 0.12323 Eigenvalues --- 0.13236 0.14368 0.14767 0.15191 0.15432 Eigenvalues --- 0.15957 0.15985 0.16005 0.16012 0.16021 Eigenvalues --- 0.16037 0.16083 0.16177 0.16338 0.16770 Eigenvalues --- 0.18606 0.19019 0.19971 0.21379 0.21766 Eigenvalues --- 0.21961 0.22443 0.22716 0.23420 0.23453 Eigenvalues --- 0.24055 0.24352 0.24567 0.24726 0.24980 Eigenvalues --- 0.25176 0.25535 0.25953 0.26856 0.27253 Eigenvalues --- 0.27959 0.28499 0.29810 0.30302 0.31370 Eigenvalues --- 0.32648 0.33024 0.33859 0.34424 0.34452 Eigenvalues --- 0.34497 0.34569 0.34781 0.35095 0.35254 Eigenvalues --- 0.35334 0.35409 0.35437 0.35500 0.35572 Eigenvalues --- 0.35663 0.35716 0.35859 0.36061 0.36301 Eigenvalues --- 0.37237 0.41041 0.41927 0.42596 0.42793 Eigenvalues --- 0.43387 0.43884 0.44287 0.45409 0.46135 Eigenvalues --- 0.46352 0.46591 0.47370 0.47690 0.47794 Eigenvalues --- 0.48273 0.49177 0.49452 0.51531 0.52228 Eigenvalues --- 0.53321 0.54600 0.55679 0.57095 0.61135 Eigenvalues --- 0.63753 0.64801 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.93184006D-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: 0.63297 0.36703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 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-0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.853575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699183 2.560508 2 9 0 -3.564200 -1.141151 1.726111 3 9 0 -6.997824 -1.095860 -1.446833 4 8 0 -0.865138 0.299117 -1.248615 5 7 0 -2.138693 2.031011 0.744915 6 7 0 1.551833 -1.018682 0.226072 7 7 0 -1.836914 2.740402 -0.362809 8 7 0 -3.519370 3.728112 0.763322 9 7 0 8.662046 0.908748 -1.677667 10 6 0 -1.555352 -0.206450 -0.134778 11 6 0 -0.883253 -1.559369 0.254224 12 6 0 -1.436228 0.798077 1.034086 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800256 -2.502897 -0.946782 15 6 0 0.480490 -1.380391 0.864375 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507678 -0.230933 -1.770222 18 6 0 2.651608 -0.963620 1.052153 19 6 0 -5.296486 -1.126424 0.164175 20 6 0 -4.838470 -0.441981 -2.116407 21 6 0 -3.143260 2.630356 1.400138 22 6 0 2.402605 -1.301804 2.359311 23 6 0 -5.711750 -0.886719 -1.136795 24 6 0 3.948695 -0.565168 0.487647 25 6 0 -2.694774 3.745802 -0.308696 26 6 0 5.109998 -0.509771 1.272895 27 6 0 4.036737 -0.229589 -0.871143 28 6 0 6.322516 -0.131759 0.722087 29 6 0 5.244382 0.149909 -1.433835 30 6 0 6.396704 0.200962 -0.638272 31 6 0 7.645477 0.591160 -1.211236 32 1 0 -1.524009 -2.012517 1.016864 33 1 0 -0.379413 1.029944 1.189503 34 1 0 -1.852710 0.390272 1.955069 35 1 0 -0.145843 -2.084439 -1.712901 36 1 0 -1.791224 -2.664017 -1.378812 37 1 0 -0.399236 -3.470714 -0.635006 38 1 0 -1.068413 1.252716 -1.303726 39 1 0 -2.801788 0.108839 -2.519675 40 1 0 -5.983361 -1.475486 0.925888 41 1 0 -5.196848 -0.267883 -3.124663 42 1 0 -3.555738 2.243174 2.321525 43 1 0 3.085089 -1.341498 3.196200 44 1 0 -2.716524 4.514521 -1.069081 45 1 0 5.073536 -0.764547 2.326809 46 1 0 3.139930 -0.270916 -1.478776 47 1 0 7.214235 -0.092725 1.338437 48 1 0 5.301363 0.407514 -2.486103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055901 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122986 4.815579 7 N 5.912188 4.734296 6.521273 2.772882 1.349577 8 N 7.136041 4.963739 6.344693 4.780256 2.187867 9 N 9.345860 12.855695 15.789340 9.556305 11.125841 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653910 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417631 2.906573 14 C 3.918420 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745185 3.649168 18 C 2.535307 6.254759 9.968649 4.388114 5.657666 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937852 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124278 5.859805 23 C 7.489974 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636042 11.128797 5.189853 6.622886 25 C 7.053712 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708947 12.423356 6.535637 7.699211 27 C 4.973003 8.083991 11.083473 4.944733 6.771845 28 C 6.072587 9.988699 13.530158 7.465366 8.733278 29 C 6.289889 9.446863 12.305434 6.114148 7.924348 30 C 6.761257 10.325269 13.481428 7.288107 8.838285 31 C 8.185532 11.716901 14.742042 8.515706 10.081154 32 H 2.767225 2.329096 6.072291 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939814 6.928039 2.532644 5.191266 36 H 4.786753 3.886273 5.438054 3.107209 5.164711 37 H 3.830549 4.584620 7.059771 3.847754 5.932864 38 H 5.192009 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324308 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843707 3.436313 6.098986 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168654 6.683600 44 H 7.988057 6.365397 7.067432 4.607547 3.129264 45 H 4.428414 8.666784 12.651793 7.013051 7.895174 46 H 4.905288 7.481575 10.171313 4.051972 6.173129 47 H 6.770904 10.836242 14.517115 8.492505 9.609359 48 H 7.114109 9.936766 12.434236 6.290378 8.272221 6 7 8 9 10 6 N 0.000000 7 N 5.095203 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608833 10.738341 12.739472 0.000000 10 C 3.231801 2.969042 4.488288 10.393238 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589151 2.425797 3.605261 10.456624 1.545803 13 C 4.670001 3.409157 4.386775 11.831908 1.533403 14 C 3.018411 5.376604 7.010244 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296380 4.661410 12.931012 2.574527 17 C 5.495852 3.687966 4.700322 12.223323 2.546930 18 C 1.376571 5.989050 7.757367 6.861709 4.436285 19 C 6.849446 5.215236 5.204194 14.225854 3.864169 20 C 6.830503 4.712961 5.236653 13.575010 3.842030 21 C 6.061172 2.196960 1.323656 12.320798 3.595120 22 C 2.314019 6.459326 7.932026 7.769449 4.804759 23 C 7.391513 5.363712 5.451022 14.495594 4.329254 24 C 2.453373 6.717390 8.618599 5.392281 5.550732 25 C 6.404682 1.322755 1.352588 11.785598 4.116895 26 C 3.743710 7.842113 9.627321 4.830638 6.819123 27 C 2.828655 6.601441 8.685023 4.831126 5.640410 28 C 4.877713 8.717948 10.571804 3.509255 7.924684 29 C 4.213765 7.615937 9.717736 3.509376 6.931878 30 C 5.070246 8.620737 10.617617 2.590961 7.978389 31 C 6.464514 9.759857 11.764062 1.162684 9.297860 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731235 4.161859 9.485954 2.159913 34 H 4.070073 3.300896 3.916529 11.136681 2.193617 35 H 2.788827 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959493 11.051010 2.764578 37 H 3.249706 6.381142 7.969546 10.117987 3.498893 38 H 3.790148 1.920710 4.050612 9.743715 1.932024 39 H 5.269197 3.536689 4.938839 11.522513 2.709380 40 H 7.581396 6.052063 5.759784 15.064894 4.726809 41 H 7.572042 5.288362 5.822228 13.983819 4.712078 42 H 6.412325 3.226026 2.152757 12.924724 4.004451 43 H 3.358086 7.318098 8.674026 7.740842 5.823868 44 H 7.107223 2.102387 2.149581 11.951729 4.950637 45 H 4.108536 8.202013 9.821737 5.631443 7.093168 46 H 2.446980 5.923039 8.084894 5.650215 4.884277 47 H 5.844445 9.635567 11.407885 3.492276 8.893197 48 H 4.842406 7.804213 9.969477 3.492706 7.274629 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450323 4.831665 5.824794 20 C 4.744701 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581614 7.045900 5.325872 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620469 4.728341 27 C 5.219297 5.885519 7.081144 5.345105 4.121075 28 C 7.360712 7.820489 9.434408 7.690338 5.975668 29 C 6.581723 7.151315 8.351147 6.619082 5.506202 30 C 7.542750 8.031696 9.450561 7.694300 6.305570 31 C 8.916926 9.357438 10.751300 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920041 6.387466 5.616463 43 H 4.944738 5.449296 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356939 6.818353 8.580510 6.945480 4.859428 46 H 4.566114 5.329019 6.253300 4.559585 3.714016 47 H 8.300353 8.701532 10.409948 8.675437 6.872128 48 H 7.044678 7.611794 8.613082 6.933235 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286136 6.827755 4.503041 4.967805 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797895 1.469648 9.267848 9.165726 25 C 4.878312 4.314081 7.253576 5.543563 5.039919 26 C 9.117095 9.143448 2.509658 10.483531 10.510184 27 C 8.136419 7.597798 2.481219 9.433198 8.964658 28 C 10.316845 10.141704 3.778426 11.674838 11.520456 29 C 9.457611 8.766798 3.760660 10.737437 10.123248 30 C 10.474950 9.978207 4.270776 11.795616 11.350216 31 C 11.821740 11.197373 5.699035 13.127690 12.559285 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342256 4.126968 3.842812 37 H 4.526214 4.631124 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781832 7.101126 4.363319 5.343286 43 H 7.573202 8.328462 2.219827 8.915729 9.582052 44 H 5.764072 4.861775 7.957795 6.324348 5.492400 45 H 9.227906 9.524055 2.744105 10.599306 10.867110 46 H 7.388468 6.654113 2.669064 8.637377 8.005667 47 H 11.240169 11.164330 4.653813 12.608154 12.542951 48 H 9.807968 8.861112 4.628225 11.031380 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831974 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590004 7.959541 0.000000 26 C 8.831355 3.022845 11.093192 1.402964 9.029163 27 C 8.055454 3.775694 9.774220 1.402382 7.837940 28 C 9.883822 4.406270 12.200368 2.424425 9.869626 29 C 9.194376 4.956927 11.009071 2.425332 8.787865 30 C 10.053257 5.215039 12.167425 2.801321 9.763681 31 C 11.286028 6.619654 13.438942 4.229598 10.848369 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665779 3.870578 34 H 2.644134 4.597199 5.107104 6.059908 4.134403 35 H 6.395687 4.867239 5.722391 4.890381 6.516176 36 H 6.130331 5.780778 4.311367 6.390266 6.561047 37 H 6.992463 4.639011 5.928881 5.348556 7.579847 38 H 3.676107 5.656092 5.115235 5.628951 3.138568 39 H 4.673284 7.271872 3.372147 7.420733 4.257626 40 H 5.014880 8.509365 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837587 5.504518 42 H 1.081204 6.933265 5.138540 8.219879 3.149161 43 H 7.602222 1.080621 9.816621 2.946991 8.460008 44 H 3.135160 8.472838 6.176516 8.523601 1.081474 45 H 8.938669 2.724623 11.328453 2.165072 9.361397 46 H 7.495598 4.041942 8.879662 2.146511 7.179615 47 H 10.709653 5.065159 13.184774 3.407462 10.753408 48 H 9.558009 5.899373 11.170691 3.408667 8.934398 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701868 5.033394 6.817909 6.267650 7.067088 34 H 7.053703 6.561804 8.284146 7.868364 8.649513 35 H 6.246472 4.652203 7.182047 5.841636 7.013045 36 H 7.700596 6.336347 8.755506 7.577662 8.706243 37 H 6.539031 5.498955 7.627076 6.752590 7.724378 38 H 6.922289 5.333564 7.787588 6.409718 7.568156 39 H 8.795602 7.042557 9.686064 8.119210 9.389377 40 H 11.140719 10.255922 12.380701 11.587597 12.590595 41 H 11.208394 9.504678 12.145442 10.585496 11.866440 42 H 9.152776 8.599614 10.284864 9.794213 10.582161 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590766 8.255440 10.319905 9.086193 10.091745 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387785 3.255223 0.000000 34 H 10.014059 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263553 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521861 1.776177 37 H 9.030408 2.473890 4.856455 4.871169 1.774211 38 H 8.739456 4.031682 2.596254 3.461022 3.486426 39 H 10.539923 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435111 41 H 13.012473 5.803942 6.595761 6.117197 5.550280 42 H 11.860724 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653316 5.377852 5.923694 44 H 11.080795 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852206 7.031690 6.730771 46 H 4.595074 5.568997 4.604099 6.095483 3.760317 47 H 2.674790 8.952426 7.677633 9.100714 8.212693 48 H 2.674674 8.044442 6.794756 8.420514 6.039845 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164102 4.705044 2.406569 0.000000 40 H 4.929327 6.131866 6.047395 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655061 43 H 6.816027 5.599306 6.650628 8.332468 9.349281 44 H 7.244551 8.325997 3.662062 4.639129 7.108608 45 H 8.028981 6.785788 7.414423 9.288268 11.167944 46 H 5.482080 4.845241 4.479090 6.044145 9.511458 47 H 9.751578 8.559803 8.797357 10.735286 13.276248 48 H 7.808021 7.138911 6.533485 8.108723 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766178 4.166474 9.281395 0.000000 45 H 11.638127 9.138423 2.245580 10.004282 0.000000 46 H 8.497695 8.099069 4.796306 7.574054 4.297090 47 H 13.190334 11.064141 4.696867 11.209051 2.451697 48 H 10.539277 10.243592 6.345035 9.119318 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632479963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1339 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000463 -0.000002910 -0.000001953 2 9 0.000000292 -0.000002222 -0.000000753 3 9 -0.000000141 0.000001184 -0.000000232 4 8 -0.000000158 0.000001370 0.000000560 5 7 -0.000000031 -0.000000986 0.000002682 6 7 0.000000087 -0.000000184 -0.000001289 7 7 -0.000000250 0.000000275 0.000003495 8 7 -0.000000142 -0.000001092 0.000004810 9 7 -0.000000238 0.000002475 -0.000000009 10 6 -0.000000027 0.000000033 0.000000077 11 6 0.000000133 -0.000000364 -0.000001553 12 6 0.000000080 -0.000001291 0.000001210 13 6 -0.000000040 0.000000330 -0.000000009 14 6 0.000000036 0.000001026 -0.000002653 15 6 0.000000169 -0.000000990 -0.000001515 16 6 0.000000113 -0.000000804 -0.000000384 17 6 -0.000000219 0.000001781 0.000000305 18 6 0.000000200 -0.000001064 -0.000001320 19 6 0.000000089 -0.000000548 -0.000000483 20 6 -0.000000259 0.000002091 0.000000235 21 6 0.000000016 -0.000001866 0.000003562 22 6 0.000000378 -0.000002563 -0.000001698 23 6 -0.000000077 0.000000915 -0.000000152 24 6 0.000000084 -0.000000325 -0.000001054 25 6 -0.000000271 0.000000138 0.000004763 26 6 0.000000249 -0.000001154 -0.000001147 27 6 -0.000000076 0.000001261 -0.000000713 28 6 0.000000122 -0.000000425 -0.000000984 29 6 -0.000000097 0.000001987 -0.000000363 30 6 -0.000000042 0.000001138 -0.000000525 31 6 -0.000000426 0.000001787 -0.000000117 32 1 0.000000266 -0.000001284 -0.000001999 33 1 0.000000091 -0.000001412 0.000001346 34 1 0.000000229 -0.000002383 0.000000796 35 1 -0.000000096 0.000001925 -0.000002263 36 1 -0.000000017 0.000001444 -0.000002709 37 1 0.000000135 0.000000678 -0.000003812 38 1 -0.000000258 0.000001401 0.000001682 39 1 -0.000000345 0.000002680 0.000000599 40 1 0.000000210 -0.000001465 -0.000000795 41 1 -0.000000394 0.000003221 0.000000483 42 1 0.000000153 -0.000002915 0.000003157 43 1 0.000000501 -0.000003483 -0.000001828 44 1 -0.000000431 0.000001026 0.000005637 45 1 0.000000353 -0.000002390 -0.000001426 46 1 -0.000000193 0.000001890 -0.000000614 47 1 0.000000156 -0.000001118 -0.000000949 48 1 -0.000000378 0.000003181 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000031 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 71 DE= 3.41D-11 DEPred=-4.85D-12 R=-7.03D+00 Trust test=-7.03D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 ITU= -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00177 0.00281 0.00313 0.00502 Eigenvalues --- 0.00537 0.01020 0.01226 0.01434 0.01503 Eigenvalues --- 0.01809 0.01871 0.01905 0.01991 0.02068 Eigenvalues --- 0.02100 0.02139 0.02164 0.02166 0.02180 Eigenvalues --- 0.02197 0.02207 0.02211 0.02224 0.02240 Eigenvalues --- 0.02264 0.02270 0.02278 0.02312 0.02472 Eigenvalues --- 0.02519 0.02911 0.03348 0.03922 0.04627 Eigenvalues --- 0.04880 0.05041 0.05380 0.05599 0.05673 Eigenvalues --- 0.05732 0.05806 0.05990 0.06605 0.07112 Eigenvalues --- 0.07369 0.08382 0.08901 0.09312 0.12312 Eigenvalues --- 0.13232 0.14389 0.14770 0.15095 0.15437 Eigenvalues --- 0.15958 0.15986 0.16005 0.16012 0.16022 Eigenvalues --- 0.16037 0.16076 0.16182 0.16347 0.16763 Eigenvalues --- 0.18610 0.18944 0.19917 0.21348 0.21742 Eigenvalues --- 0.21961 0.22442 0.22711 0.23418 0.23454 Eigenvalues --- 0.24056 0.24364 0.24556 0.24725 0.24980 Eigenvalues --- 0.25173 0.25539 0.25952 0.26834 0.27269 Eigenvalues --- 0.27989 0.28464 0.29824 0.30324 0.31346 Eigenvalues --- 0.32654 0.33050 0.33857 0.34422 0.34453 Eigenvalues --- 0.34497 0.34570 0.34782 0.35100 0.35251 Eigenvalues --- 0.35334 0.35410 0.35434 0.35501 0.35570 Eigenvalues --- 0.35663 0.35714 0.35858 0.36062 0.36299 Eigenvalues --- 0.37250 0.41001 0.41926 0.42593 0.42830 Eigenvalues --- 0.43391 0.43810 0.44324 0.45422 0.46174 Eigenvalues --- 0.46362 0.46594 0.47366 0.47690 0.47795 Eigenvalues --- 0.48260 0.49190 0.49462 0.51548 0.52244 Eigenvalues --- 0.53326 0.54600 0.55690 0.57101 0.61132 Eigenvalues --- 0.63756 0.64815 1.26867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.25870434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30784 0.69216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 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A36 1.98261 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19147 0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 0.00000 -0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 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2.11046 A73 2.07377 0.00000 -0.00000 0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 -0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D5 -2.81114 -0.00000 -0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 0.00000 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0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 0.00000 3.13835 D30 -0.92488 0.00000 -0.00000 -0.00000 -0.00000 -0.92488 D31 1.24384 -0.00000 -0.00000 0.00000 -0.00000 1.24384 D32 -2.99117 0.00000 -0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 0.00000 -0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82667 -0.00000 -0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 0.00000 -0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 -0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 -0.00000 -0.00000 0.00000 -0.00000 -2.94272 D38 -0.89455 0.00000 -0.00000 -0.00000 -0.00000 -0.89455 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 0.00000 0.04932 D50 1.12639 0.00000 -0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 0.00000 2.15880 D54 1.12699 0.00000 -0.00000 0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 -0.00000 0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 -0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 -0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 -0.00000 0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 -0.00000 0.00000 0.00000 -1.02528 D63 1.91644 0.00000 0.00000 -0.00000 0.00000 1.91644 D64 -1.25247 0.00000 0.00000 0.00000 0.00000 -1.25246 D65 -2.18635 0.00000 0.00000 -0.00000 0.00000 -2.18635 D66 0.92793 0.00000 0.00000 0.00000 0.00000 0.92793 D67 -0.12143 0.00000 0.00000 -0.00000 0.00000 -0.12142 D68 2.99285 0.00000 0.00000 0.00000 0.00000 2.99285 D69 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D71 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 -0.00000 0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D89 -3.12426 0.00000 0.00002 -0.00000 0.00002 -3.12424 D90 0.01751 0.00000 0.00002 -0.00000 0.00002 0.01753 D91 0.01571 0.00000 0.00002 0.00000 0.00002 0.01573 D92 -3.12570 0.00000 0.00002 0.00000 0.00002 -3.12568 D93 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.287777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699182 2.560511 2 9 0 -3.564201 -1.141148 1.726113 3 9 0 -6.997823 -1.095861 -1.446833 4 8 0 -0.865137 0.299113 -1.248616 5 7 0 -2.138691 2.031012 0.744911 6 7 0 1.551833 -1.018682 0.226074 7 7 0 -1.836912 2.740400 -0.362814 8 7 0 -3.519368 3.728114 0.763314 9 7 0 8.662043 0.908754 -1.677668 10 6 0 -1.555352 -0.206451 -0.134777 11 6 0 -0.883253 -1.559369 0.254227 12 6 0 -1.436227 0.798078 1.034085 13 6 0 -3.029948 -0.451154 -0.476844 14 6 0 -0.800256 -2.502900 -0.946777 15 6 0 0.480490 -1.380391 0.864378 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507677 -0.230937 -1.770223 18 6 0 2.651608 -0.963620 1.052155 19 6 0 -5.296486 -1.126423 0.164176 20 6 0 -4.838469 -0.441985 -2.116407 21 6 0 -3.143259 2.630358 1.400133 22 6 0 2.402605 -1.301803 2.359314 23 6 0 -5.711749 -0.886721 -1.136794 24 6 0 3.948694 -0.565168 0.487649 25 6 0 -2.694771 3.745801 -0.308704 26 6 0 5.110002 -0.509790 1.272891 27 6 0 4.036731 -0.229569 -0.871137 28 6 0 6.322520 -0.131776 0.722082 29 6 0 5.244376 0.149931 -1.433830 30 6 0 6.396702 0.200965 -0.638272 31 6 0 7.645474 0.591165 -1.211236 32 1 0 -1.524010 -2.012516 1.016868 33 1 0 -0.379412 1.029945 1.189501 34 1 0 -1.852710 0.390275 1.955068 35 1 0 -0.145843 -2.084444 -1.712897 36 1 0 -1.791225 -2.664021 -1.378807 37 1 0 -0.399237 -3.470717 -0.634999 38 1 0 -1.068411 1.252713 -1.303728 39 1 0 -2.801786 0.108834 -2.519675 40 1 0 -5.983361 -1.475483 0.925890 41 1 0 -5.196846 -0.267889 -3.124664 42 1 0 -3.555738 2.243179 2.321520 43 1 0 3.085089 -1.341494 3.196202 44 1 0 -2.716521 4.514518 -1.069090 45 1 0 5.073544 -0.764583 2.326801 46 1 0 3.139921 -0.270882 -1.478767 47 1 0 7.214242 -0.092758 1.338428 48 1 0 5.301353 0.407551 -2.486094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055903 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815578 7 N 5.912189 4.734295 6.521273 2.772882 1.349577 8 N 7.136043 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855693 15.789337 9.556301 11.125835 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653911 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657666 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937854 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124278 5.859806 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636042 11.128796 5.189852 6.622884 25 C 7.053713 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708950 12.423357 6.535640 7.699220 27 C 4.973003 8.083987 11.083469 4.944725 6.771830 28 C 6.072587 9.988701 13.530159 7.465368 8.733285 29 C 6.289889 9.446859 12.305430 6.114139 7.924333 30 C 6.761257 10.325268 13.481426 7.288104 8.838281 31 C 8.185532 11.716899 14.742039 8.515702 10.081149 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256694 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939814 6.928039 2.532644 5.191266 36 H 4.786752 3.886272 5.438053 3.107210 5.164711 37 H 3.830548 4.584619 7.059770 3.847754 5.932864 38 H 5.192010 4.597768 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846035 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436313 6.098986 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168653 6.683600 44 H 7.988058 6.365397 7.067432 4.607547 3.129264 45 H 4.428414 8.666791 12.651797 7.013058 7.895193 46 H 4.905288 7.481568 10.171306 4.051956 6.173103 47 H 6.770904 10.836246 14.517117 8.492509 9.609371 48 H 7.114109 9.936760 12.434229 6.290366 8.272199 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608832 10.738334 12.739465 0.000000 10 C 3.231800 2.969042 4.488288 10.393236 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589151 2.425797 3.605261 10.456620 1.545803 13 C 4.670000 3.409157 4.386775 11.831905 1.533403 14 C 3.018411 5.376603 7.010243 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661410 12.931010 2.574527 17 C 5.495851 3.687966 4.700322 12.223319 2.546930 18 C 1.376571 5.989050 7.757367 6.861708 4.436285 19 C 6.849446 5.215236 5.204194 14.225851 3.864169 20 C 6.830502 4.712962 5.236653 13.575007 3.842030 21 C 6.061171 2.196960 1.323656 12.320792 3.595119 22 C 2.314019 6.459326 7.932027 7.769449 4.804759 23 C 7.391512 5.363713 5.451022 14.495591 4.329254 24 C 2.453373 6.717388 8.618597 5.392281 5.550731 25 C 6.404681 1.322755 1.352588 11.785589 4.116895 26 C 3.743709 7.842122 9.627332 4.830638 6.819126 27 C 2.828655 6.601424 8.685006 4.831126 5.640403 28 C 4.877712 8.717954 10.571812 3.509255 7.924686 29 C 4.213764 7.615920 9.717718 3.509376 6.931871 30 C 5.070245 8.620731 10.617611 2.590961 7.978387 31 C 6.464513 9.759850 11.764055 1.162684 9.297857 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731235 4.161859 9.485950 2.159913 34 H 4.070072 3.300896 3.916529 11.136678 2.193617 35 H 2.788828 5.287869 7.162271 9.302651 2.829140 36 H 4.056947 5.499281 6.959493 11.051010 2.764578 37 H 3.249707 6.381142 7.969546 10.117990 3.498893 38 H 3.790147 1.920709 4.050612 9.743709 1.932024 39 H 5.269197 3.536690 4.938839 11.522509 2.709380 40 H 7.581396 6.052063 5.759784 15.064891 4.726809 41 H 7.572041 5.288362 5.822228 13.983815 4.712078 42 H 6.412325 3.226026 2.152757 12.924719 4.004451 43 H 3.358086 7.318098 8.674027 7.740842 5.823868 44 H 7.107222 2.102387 2.149581 11.951720 4.950637 45 H 4.108536 8.202033 9.821760 5.631443 7.093176 46 H 2.446980 5.923009 8.084864 5.650215 4.884265 47 H 5.844445 9.635579 11.407901 3.492276 8.893201 48 H 4.842406 7.804186 9.969449 3.492706 7.274619 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581614 7.045899 5.325872 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679870 8.326091 6.620465 4.728341 27 C 5.219296 5.885508 7.081139 5.345110 4.121075 28 C 7.360711 7.820494 9.434410 7.690335 5.975668 29 C 6.581723 7.151304 8.351141 6.619086 5.506201 30 C 7.542750 8.031694 9.450558 7.694301 6.305570 31 C 8.916925 9.357434 10.751298 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944738 5.449296 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818368 8.580516 6.945473 4.859429 46 H 4.566114 5.328999 6.253290 4.559596 3.714016 47 H 8.300353 8.701541 10.409951 8.675432 6.872128 48 H 7.044678 7.611777 8.613074 6.933243 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827756 4.503041 4.967805 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797894 1.469648 9.267847 9.165725 25 C 4.878312 4.314081 7.253575 5.543564 5.039919 26 C 9.117098 9.143450 2.509658 10.483533 10.510186 27 C 8.136414 7.597792 2.481219 9.433194 8.964653 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457606 8.766792 3.760660 10.737433 10.123242 30 C 10.474949 9.978205 4.270776 11.795614 11.350213 31 C 11.821737 11.197369 5.699034 13.127688 12.559282 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089926 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781832 7.101126 4.363319 5.343286 43 H 7.573203 8.328462 2.219827 8.915730 9.582052 44 H 5.764072 4.861775 7.957794 6.324348 5.492400 45 H 9.227912 9.524061 2.744105 10.599311 10.867114 46 H 7.388460 6.654104 2.669064 8.637370 8.005658 47 H 11.240173 11.164333 4.653813 12.608157 12.542953 48 H 9.807961 8.861103 4.628225 11.031373 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831973 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959539 0.000000 26 C 8.831366 3.022845 11.093194 1.402964 9.029173 27 C 8.055439 3.775694 9.774215 1.402382 7.837922 28 C 9.883830 4.406270 12.200368 2.424425 9.869633 29 C 9.194361 4.956927 11.009067 2.425332 8.787846 30 C 10.053253 5.215039 12.167423 2.801321 9.763676 31 C 11.286023 6.619654 13.438940 4.229598 10.848362 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665778 3.870579 34 H 2.644134 4.597200 5.107104 6.059907 4.134403 35 H 6.395687 4.867239 5.722390 4.890382 6.516176 36 H 6.130330 5.780778 4.311366 6.390266 6.561047 37 H 6.992462 4.639011 5.928880 5.348557 7.579847 38 H 3.676106 5.656092 5.115235 5.628949 3.138568 39 H 4.673284 7.271872 3.372147 7.420732 4.257626 40 H 5.014880 8.509366 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837585 5.504518 42 H 1.081204 6.933266 5.138540 8.219878 3.149161 43 H 7.602223 1.080621 9.816621 2.946991 8.460008 44 H 3.135160 8.472839 6.176516 8.523599 1.081474 45 H 8.938690 2.724624 11.328458 2.165072 9.361419 46 H 7.495572 4.041942 8.879655 2.146511 7.179584 47 H 10.709667 5.065159 13.184777 3.407462 10.753423 48 H 9.557985 5.899373 11.170683 3.408667 8.934368 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701877 5.033381 6.817915 6.267638 7.067085 34 H 7.053710 6.561795 8.284151 7.868355 8.649511 35 H 6.246468 4.652209 7.182044 5.841641 7.013046 36 H 7.700593 6.336351 8.755504 7.577666 8.706244 37 H 6.539025 5.498965 7.627071 6.752599 7.724380 38 H 6.922295 5.333552 7.787591 6.409706 7.568152 39 H 8.795604 7.042550 9.686064 8.119204 9.389374 40 H 11.140721 10.255918 12.380702 11.587594 12.590593 41 H 11.208395 9.504673 12.145443 10.585491 11.866437 42 H 9.152786 8.599600 10.284872 9.794199 10.582158 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590777 8.255420 10.319913 9.086173 10.091738 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387781 3.255223 0.000000 34 H 10.014057 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030410 2.473890 4.856455 4.871169 1.774211 38 H 8.739451 4.031682 2.596255 3.461022 3.486426 39 H 10.539919 4.317404 4.524857 4.582934 3.537711 40 H 13.949319 4.492493 6.144177 4.647854 6.435110 41 H 13.012470 5.803942 6.595761 6.117197 5.550279 42 H 11.860719 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653316 5.377853 5.923694 44 H 11.080787 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852223 7.031705 6.730765 46 H 4.595074 5.568998 4.604076 6.095466 3.760328 47 H 2.674790 8.952425 7.677644 9.100723 8.212688 48 H 2.674674 8.044442 6.794738 8.420500 6.039852 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655060 43 H 6.816027 5.599306 6.650628 8.332467 9.349282 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028975 6.785776 7.414435 9.288273 11.167949 46 H 5.482089 4.845258 4.479067 6.044134 9.511452 47 H 9.751573 8.559795 8.797364 10.735288 13.276251 48 H 7.808027 7.138925 6.533466 8.108713 11.938686 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597074 0.000000 44 H 5.766179 4.166474 9.281394 0.000000 45 H 11.638131 9.138444 2.245582 10.004304 0.000000 46 H 8.497686 8.099045 4.796306 7.574021 4.297090 47 H 13.190336 11.064155 4.696868 11.209067 2.451696 48 H 10.539268 10.243571 6.345035 9.119286 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633692073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.84D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002911 -0.000001929 2 9 0.000000294 -0.000002228 -0.000000739 3 9 -0.000000122 0.000001187 -0.000000228 4 8 -0.000000189 0.000001353 0.000000565 5 7 -0.000000026 -0.000001018 0.000002717 6 7 0.000000093 -0.000000176 -0.000001257 7 7 -0.000000227 0.000000277 0.000003478 8 7 -0.000000119 -0.000001130 0.000004829 9 7 -0.000000280 0.000002464 0.000000012 10 6 0.000000001 0.000000037 0.000000057 11 6 0.000000130 -0.000000382 -0.000001558 12 6 0.000000078 -0.000001289 0.000001204 13 6 -0.000000042 0.000000332 0.000000003 14 6 0.000000031 0.000001007 -0.000002650 15 6 0.000000202 -0.000000971 -0.000001543 16 6 0.000000114 -0.000000802 -0.000000401 17 6 -0.000000225 0.000001779 0.000000300 18 6 0.000000193 -0.000001049 -0.000001352 19 6 0.000000100 -0.000000546 -0.000000483 20 6 -0.000000256 0.000002090 0.000000241 21 6 -0.000000009 -0.000001817 0.000003547 22 6 0.000000391 -0.000002575 -0.000001704 23 6 -0.000000098 0.000000917 -0.000000165 24 6 0.000000102 -0.000000330 -0.000001061 25 6 -0.000000307 0.000000169 0.000004768 26 6 0.000000183 -0.000001154 -0.000001156 27 6 -0.000000099 0.000001238 -0.000000677 28 6 0.000000098 -0.000000449 -0.000000870 29 6 -0.000000205 0.000001960 -0.000000405 30 6 -0.000000101 0.000001121 -0.000000509 31 6 -0.000000204 0.000001854 -0.000000219 32 1 0.000000258 -0.000001287 -0.000001997 33 1 0.000000091 -0.000001408 0.000001338 34 1 0.000000223 -0.000002385 0.000000804 35 1 -0.000000092 0.000001935 -0.000002263 36 1 -0.000000014 0.000001444 -0.000002708 37 1 0.000000135 0.000000682 -0.000003815 38 1 -0.000000259 0.000001398 0.000001690 39 1 -0.000000336 0.000002685 0.000000602 40 1 0.000000212 -0.000001466 -0.000000795 41 1 -0.000000396 0.000003224 0.000000485 42 1 0.000000162 -0.000002909 0.000003141 43 1 0.000000505 -0.000003489 -0.000001831 44 1 -0.000000431 0.000001024 0.000005639 45 1 0.000000352 -0.000002360 -0.000001431 46 1 -0.000000177 0.000001873 -0.000000612 47 1 0.000000181 -0.000001088 -0.000000944 48 1 -0.000000356 0.000003167 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000018 RMS 0.000000005 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 72 DE= -2.64D-11 DEPred=-8.29D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 ITU= 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00171 0.00280 0.00309 0.00502 Eigenvalues --- 0.00536 0.01020 0.01224 0.01442 0.01505 Eigenvalues --- 0.01809 0.01873 0.01907 0.01995 0.02067 Eigenvalues --- 0.02097 0.02139 0.02164 0.02167 0.02180 Eigenvalues --- 0.02197 0.02207 0.02211 0.02224 0.02240 Eigenvalues --- 0.02264 0.02270 0.02278 0.02313 0.02473 Eigenvalues --- 0.02519 0.02908 0.03356 0.03926 0.04594 Eigenvalues --- 0.04880 0.05043 0.05394 0.05600 0.05675 Eigenvalues --- 0.05750 0.05799 0.05991 0.06618 0.07117 Eigenvalues --- 0.07394 0.08382 0.08900 0.09316 0.12316 Eigenvalues --- 0.13188 0.14346 0.14729 0.15193 0.15425 Eigenvalues --- 0.15957 0.15983 0.16005 0.16012 0.16022 Eigenvalues --- 0.16037 0.16081 0.16180 0.16330 0.16779 Eigenvalues --- 0.18620 0.19032 0.19949 0.21356 0.21732 Eigenvalues --- 0.21965 0.22441 0.22713 0.23418 0.23436 Eigenvalues --- 0.24060 0.24358 0.24553 0.24715 0.24980 Eigenvalues --- 0.25177 0.25535 0.25951 0.26862 0.27275 Eigenvalues --- 0.27951 0.28523 0.29819 0.30301 0.31371 Eigenvalues --- 0.32654 0.33023 0.33868 0.34423 0.34452 Eigenvalues --- 0.34496 0.34572 0.34780 0.35100 0.35253 Eigenvalues --- 0.35336 0.35410 0.35435 0.35501 0.35575 Eigenvalues --- 0.35669 0.35725 0.35864 0.36065 0.36302 Eigenvalues --- 0.37250 0.40990 0.41930 0.42593 0.42802 Eigenvalues --- 0.43372 0.43886 0.44330 0.45426 0.46111 Eigenvalues --- 0.46348 0.46600 0.47368 0.47690 0.47796 Eigenvalues --- 0.48267 0.49198 0.49474 0.51595 0.52245 Eigenvalues --- 0.53325 0.54611 0.55666 0.57105 0.61140 Eigenvalues --- 0.63795 0.64811 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.34650795D-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= 6.12905618D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 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0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 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-0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000010 0.000004 NO Predicted change in Energy=-3.394967D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699195 2.560509 2 9 0 -3.564199 -1.141140 1.726116 3 9 0 -6.997827 -1.095857 -1.446824 4 8 0 -0.865137 0.299106 -1.248621 5 7 0 -2.138684 2.031012 0.744904 6 7 0 1.551831 -1.018684 0.226075 7 7 0 -1.836906 2.740397 -0.362824 8 7 0 -3.519357 3.728117 0.763305 9 7 0 8.662036 0.908775 -1.677661 10 6 0 -1.555351 -0.206455 -0.134780 11 6 0 -0.883254 -1.559373 0.254226 12 6 0 -1.436222 0.798077 1.034080 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800259 -2.502906 -0.946776 15 6 0 0.480488 -1.380396 0.864378 16 6 0 -3.962136 -0.902170 0.458140 17 6 0 -3.507678 -0.230941 -1.770222 18 6 0 2.651607 -0.963625 1.052156 19 6 0 -5.296487 -1.126417 0.164182 20 6 0 -4.838472 -0.441987 -2.116404 21 6 0 -3.143248 2.630363 1.400127 22 6 0 2.402605 -1.301815 2.359313 23 6 0 -5.711752 -0.886718 -1.136788 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694762 3.745800 -0.308714 26 6 0 5.110001 -0.509800 1.272891 27 6 0 4.036726 -0.229556 -0.871132 28 6 0 6.322518 -0.131781 0.722083 29 6 0 5.244369 0.149950 -1.433824 30 6 0 6.396698 0.200975 -0.638267 31 6 0 7.645468 0.591181 -1.211231 32 1 0 -1.524012 -2.012517 1.016869 33 1 0 -0.379406 1.029943 1.189493 34 1 0 -1.852704 0.390277 1.955064 35 1 0 -0.145845 -2.084453 -1.712896 36 1 0 -1.791228 -2.664025 -1.378805 37 1 0 -0.399242 -3.470723 -0.634996 38 1 0 -1.068410 1.252706 -1.303735 39 1 0 -2.801788 0.108825 -2.519677 40 1 0 -5.983362 -1.475473 0.925898 41 1 0 -5.196850 -0.267894 -3.124660 42 1 0 -3.555726 2.243187 2.321516 43 1 0 3.085090 -1.341510 3.196200 44 1 0 -2.716512 4.514515 -1.069103 45 1 0 5.073546 -0.764605 2.326798 46 1 0 3.139914 -0.270861 -1.478760 47 1 0 7.214242 -0.092769 1.338428 48 1 0 5.301344 0.407582 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055910 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122984 4.815572 7 N 5.912198 4.734294 6.521273 2.772882 1.349577 8 N 7.136051 4.963737 6.344695 4.780256 2.187867 9 N 9.345860 12.855687 15.789336 9.556296 11.125816 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417631 2.906574 14 C 3.918416 4.078985 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968648 4.388114 5.657662 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937861 3.808898 6.070224 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124282 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128795 5.189851 6.622876 25 C 7.053721 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708947 12.423357 6.535643 7.699216 27 C 4.973003 8.083981 11.083467 4.944718 6.771811 28 C 6.072587 9.988697 13.530158 7.465368 8.733278 29 C 6.289889 9.446852 12.305428 6.114132 7.924312 30 C 6.761257 10.325262 13.481425 7.288100 8.838266 31 C 8.185532 11.716893 14.742038 8.515698 10.081132 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393039 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939817 6.928042 2.532643 5.191265 36 H 4.786750 3.886277 5.438056 3.107207 5.164711 37 H 3.830542 4.584622 7.059771 3.847753 5.932864 38 H 5.192017 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436312 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168658 6.683605 44 H 7.988067 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666789 12.651798 7.013063 7.895196 46 H 4.905287 7.481561 10.171304 4.051945 6.173079 47 H 6.770904 10.836243 14.517117 8.492511 9.609367 48 H 7.114108 9.936752 12.434227 6.290356 8.272172 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738315 12.739440 0.000000 10 C 3.231797 2.969042 4.488288 10.393229 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589144 2.425797 3.605261 10.456606 1.545803 13 C 4.669999 3.409157 4.386776 11.831901 1.533403 14 C 3.018414 5.376603 7.010244 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661410 12.931005 2.574527 17 C 5.495851 3.687967 4.700324 12.223317 2.546930 18 C 1.376571 5.989048 7.757363 6.861708 4.436284 19 C 6.849445 5.215235 5.204194 14.225848 3.864169 20 C 6.830502 4.712962 5.236656 13.575005 3.842030 21 C 6.061164 2.196960 1.323656 12.320770 3.595120 22 C 2.314019 6.459331 7.932030 7.769449 4.804761 23 C 7.391512 5.363712 5.451023 14.495589 4.329254 24 C 2.453373 6.717381 8.618587 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785567 4.116895 26 C 3.743709 7.842121 9.627328 4.830638 6.819126 27 C 2.828655 6.601405 8.684984 4.831126 5.640396 28 C 4.877712 8.717949 10.571803 3.509255 7.924684 29 C 4.213764 7.615899 9.717693 3.509376 6.931864 30 C 5.070245 8.620717 10.617593 2.590961 7.978382 31 C 6.464513 9.759833 11.764034 1.162684 9.297852 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975689 2.731235 4.161859 9.485934 2.159913 34 H 4.070065 3.300896 3.916529 11.136664 2.193617 35 H 2.788830 5.287868 7.162271 9.302656 2.829140 36 H 4.056949 5.499280 6.959494 11.051015 2.764578 37 H 3.249712 6.381141 7.969546 10.118000 3.498893 38 H 3.790144 1.920709 4.050612 9.743700 1.932024 39 H 5.269197 3.536691 4.938841 11.522507 2.709380 40 H 7.581394 6.052062 5.759784 15.064887 4.726809 41 H 7.572042 5.288363 5.822231 13.983815 4.712078 42 H 6.412317 3.226026 2.152757 12.924697 4.004452 43 H 3.358086 7.318105 8.674031 7.740842 5.823871 44 H 7.107217 2.102387 2.149581 11.951697 4.950637 45 H 4.108536 8.202039 9.821764 5.631443 7.093178 46 H 2.446980 5.922983 8.084837 5.650215 4.884255 47 H 5.844445 9.635578 11.407895 3.492276 8.893201 48 H 4.842406 7.804158 9.969416 3.492706 7.274610 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526272 24 C 4.938687 5.581606 7.045897 5.325875 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679866 8.326091 6.620466 4.728341 27 C 5.219296 5.885492 7.081134 5.345116 4.121074 28 C 7.360711 7.820488 9.434408 7.690337 5.975667 29 C 6.581722 7.151288 8.351136 6.619093 5.506201 30 C 7.542750 8.031681 9.450555 7.694305 6.305570 31 C 8.916925 9.357421 10.751294 8.998534 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746068 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387467 5.616461 43 H 4.944738 5.449299 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818371 8.580517 6.945471 4.859429 46 H 4.566113 5.328979 6.253283 4.559605 3.714015 47 H 8.300353 8.701538 10.409951 8.675433 6.872128 48 H 7.044677 7.611757 8.613067 6.933251 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286138 6.827750 4.503042 4.967807 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797894 1.469648 9.267845 9.165725 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117096 9.143451 2.509658 10.483532 10.510187 27 C 8.136410 7.597789 2.481219 9.433191 8.964651 28 C 10.316844 10.141705 3.778426 11.674837 11.520457 29 C 9.457601 8.766789 3.760660 10.737429 10.123240 30 C 10.474945 9.978203 4.270776 11.795611 11.350212 31 C 11.821733 11.197367 5.699034 13.127684 12.559281 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891523 4.123422 4.789270 4.167404 5.117063 35 H 4.547006 3.839364 4.089926 5.565102 4.988112 36 H 3.345347 3.003216 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781834 7.101120 4.363320 5.343289 43 H 7.573202 8.328464 2.219827 8.915729 9.582053 44 H 5.764072 4.861776 7.957792 6.324347 5.492401 45 H 9.227912 9.524063 2.744105 10.599311 10.867117 46 H 7.388454 6.654099 2.669063 8.637366 8.005655 47 H 11.240171 11.164334 4.653813 12.608156 12.542955 48 H 9.807955 8.861098 4.628225 11.031368 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831963 2.536957 9.801345 0.000000 25 C 2.089372 7.653753 5.590005 7.959531 0.000000 26 C 8.831361 3.022845 11.093194 1.402964 9.029171 27 C 8.055419 3.775693 9.774213 1.402382 7.837901 28 C 9.883821 4.406271 12.200368 2.424425 9.869626 29 C 9.194338 4.956927 11.009064 2.425332 8.787822 30 C 10.053235 5.215040 12.167421 2.801321 9.763659 31 C 11.286002 6.619654 13.438938 4.229598 10.848342 32 H 4.932053 4.210176 4.841779 5.685542 6.023790 33 H 3.200708 3.813811 6.125282 4.665769 3.870579 34 H 2.644134 4.597200 5.107105 6.059899 4.134403 35 H 6.395687 4.867237 5.722393 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390269 6.561046 37 H 6.992463 4.639008 5.928881 5.348562 7.579847 38 H 3.676107 5.656098 5.115235 5.628947 3.138568 39 H 4.673286 7.271874 3.372147 7.420732 4.257628 40 H 5.014880 8.509364 2.162193 9.983306 6.292920 41 H 5.752467 9.428397 2.144692 9.837586 5.504520 42 H 1.081204 6.933266 5.138542 8.219867 3.149161 43 H 7.602226 1.080621 9.816621 2.946991 8.460014 44 H 3.135160 8.472844 6.176517 8.523591 1.081474 45 H 8.938693 2.724624 11.328459 2.165072 9.361425 46 H 7.495547 4.041941 8.879652 2.146511 7.179556 47 H 10.709661 5.065160 13.184777 3.407462 10.753420 48 H 9.557957 5.899373 11.170680 3.408667 8.934336 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389080 33 H 5.701873 5.033362 6.817908 6.267618 7.067070 34 H 7.053705 6.561780 8.284144 7.868339 8.649499 35 H 6.246468 4.652215 7.182045 5.841647 7.013050 36 H 7.700593 6.336357 8.755505 7.577672 8.706247 37 H 6.539026 5.498976 7.627074 6.752611 7.724388 38 H 6.922297 5.333541 7.787590 6.409694 7.568145 39 H 8.795606 7.042548 9.686066 8.119201 9.389374 40 H 11.140719 10.255914 12.380700 11.587590 12.590590 41 H 11.208397 9.504672 12.145444 10.585490 11.866438 42 H 9.152780 8.599581 10.284861 9.794177 10.582140 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590776 8.255400 10.319907 9.086148 10.091721 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387765 3.255224 0.000000 34 H 10.014043 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263551 4.742529 0.000000 36 H 9.983771 2.497023 4.715379 4.521862 1.776177 37 H 9.030420 2.473889 4.856454 4.871169 1.774211 38 H 8.739442 4.031682 2.596255 3.461022 3.486426 39 H 10.539918 4.317402 4.524858 4.582934 3.537711 40 H 13.949315 4.492492 6.144177 4.647854 6.435114 41 H 13.012470 5.803939 6.595762 6.117198 5.550281 42 H 11.860699 4.892952 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653321 5.377854 5.923692 44 H 11.080767 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852226 7.031705 6.730762 46 H 4.595074 5.568998 4.604051 6.095448 3.760338 47 H 2.674790 8.952425 7.677640 9.100718 8.212688 48 H 2.674674 8.044443 6.794714 8.420481 6.039861 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394261 7.166109 4.506689 5.344256 4.655061 43 H 6.816025 5.599302 6.650634 8.332470 9.349279 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028973 6.785773 7.414441 9.288277 11.167948 46 H 5.482097 4.845274 4.479049 6.044129 9.511448 47 H 9.751574 8.559796 8.797366 10.735291 13.276249 48 H 7.808035 7.138940 6.533449 8.108708 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473608 7.597076 0.000000 44 H 5.766180 4.166474 9.281402 0.000000 45 H 11.638134 9.138445 2.245582 10.004312 0.000000 46 H 8.497684 8.099021 4.796306 7.573993 4.297090 47 H 13.190338 11.064147 4.696868 11.209065 2.451697 48 H 10.539266 10.243543 6.345035 9.119252 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635488208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3320 2992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000438 -0.000002907 -0.000001910 2 9 0.000000288 -0.000002226 -0.000000761 3 9 -0.000000126 0.000001184 -0.000000230 4 8 -0.000000163 0.000001363 0.000000565 5 7 -0.000000006 -0.000001032 0.000002698 6 7 0.000000131 -0.000000191 -0.000001255 7 7 -0.000000222 0.000000295 0.000003473 8 7 -0.000000113 -0.000001118 0.000004783 9 7 -0.000000270 0.000002458 0.000000006 10 6 -0.000000014 0.000000042 0.000000044 11 6 0.000000128 -0.000000376 -0.000001553 12 6 0.000000083 -0.000001299 0.000001206 13 6 -0.000000023 0.000000332 0.000000004 14 6 0.000000033 0.000001015 -0.000002652 15 6 0.000000206 -0.000000983 -0.000001544 16 6 0.000000104 -0.000000822 -0.000000336 17 6 -0.000000243 0.000001790 0.000000269 18 6 0.000000181 -0.000001056 -0.000001371 19 6 0.000000090 -0.000000550 -0.000000495 20 6 -0.000000270 0.000002090 0.000000245 21 6 -0.000000031 -0.000001804 0.000003547 22 6 0.000000400 -0.000002551 -0.000001720 23 6 -0.000000073 0.000000918 -0.000000170 24 6 0.000000087 -0.000000324 -0.000001046 25 6 -0.000000318 0.000000160 0.000004809 26 6 0.000000177 -0.000001153 -0.000001149 27 6 -0.000000093 0.000001237 -0.000000664 28 6 0.000000102 -0.000000437 -0.000000863 29 6 -0.000000213 0.000001954 -0.000000422 30 6 -0.000000092 0.000001115 -0.000000508 31 6 -0.000000222 0.000001855 -0.000000208 32 1 0.000000257 -0.000001282 -0.000001997 33 1 0.000000100 -0.000001410 0.000001344 34 1 0.000000220 -0.000002391 0.000000816 35 1 -0.000000092 0.000001933 -0.000002267 36 1 -0.000000020 0.000001444 -0.000002711 37 1 0.000000135 0.000000684 -0.000003815 38 1 -0.000000261 0.000001401 0.000001687 39 1 -0.000000340 0.000002692 0.000000603 40 1 0.000000212 -0.000001471 -0.000000796 41 1 -0.000000391 0.000003227 0.000000491 42 1 0.000000153 -0.000002925 0.000003158 43 1 0.000000495 -0.000003481 -0.000001826 44 1 -0.000000427 0.000001018 0.000005645 45 1 0.000000354 -0.000002349 -0.000001435 46 1 -0.000000175 0.000001865 -0.000000623 47 1 0.000000178 -0.000001086 -0.000000940 48 1 -0.000000355 0.000003154 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001527 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 0.000000017 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 73 Trust test= 0.00D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00169 0.00282 0.00310 0.00498 Eigenvalues --- 0.00537 0.01020 0.01225 0.01443 0.01508 Eigenvalues --- 0.01810 0.01873 0.01908 0.01995 0.02069 Eigenvalues --- 0.02101 0.02139 0.02164 0.02168 0.02180 Eigenvalues --- 0.02197 0.02207 0.02212 0.02226 0.02240 Eigenvalues --- 0.02264 0.02270 0.02278 0.02314 0.02473 Eigenvalues --- 0.02519 0.02910 0.03359 0.03925 0.04554 Eigenvalues --- 0.04879 0.05044 0.05392 0.05601 0.05674 Eigenvalues --- 0.05750 0.05805 0.05985 0.06635 0.07122 Eigenvalues --- 0.07418 0.08385 0.08904 0.09314 0.12313 Eigenvalues --- 0.13218 0.14386 0.14732 0.15159 0.15424 Eigenvalues --- 0.15958 0.15986 0.16005 0.16012 0.16022 Eigenvalues --- 0.16037 0.16077 0.16184 0.16340 0.16769 Eigenvalues --- 0.18629 0.19020 0.19988 0.21371 0.21749 Eigenvalues --- 0.21959 0.22439 0.22718 0.23418 0.23443 Eigenvalues --- 0.24061 0.24358 0.24574 0.24741 0.24980 Eigenvalues --- 0.25175 0.25546 0.25956 0.26859 0.27291 Eigenvalues --- 0.27966 0.28491 0.29838 0.30316 0.31368 Eigenvalues --- 0.32684 0.33045 0.33868 0.34422 0.34453 Eigenvalues --- 0.34496 0.34575 0.34782 0.35104 0.35250 Eigenvalues --- 0.35337 0.35410 0.35436 0.35501 0.35575 Eigenvalues --- 0.35671 0.35731 0.35864 0.36063 0.36304 Eigenvalues --- 0.37262 0.41000 0.41935 0.42590 0.42829 Eigenvalues --- 0.43383 0.43875 0.44358 0.45434 0.46149 Eigenvalues --- 0.46353 0.46599 0.47364 0.47691 0.47796 Eigenvalues --- 0.48250 0.49219 0.49470 0.51585 0.52258 Eigenvalues --- 0.53326 0.54613 0.55677 0.57114 0.61134 Eigenvalues --- 0.63780 0.64835 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.23072325D-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= 6.07915576D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61851 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000538 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.611799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699133 2.560508 2 9 0 -3.564204 -1.141193 1.726092 3 9 0 -6.997813 -1.095871 -1.446868 4 8 0 -0.865139 0.299154 -1.248594 5 7 0 -2.138724 2.031007 0.744952 6 7 0 1.551842 -1.018677 0.226062 7 7 0 -1.836943 2.740417 -0.362758 8 7 0 -3.519415 3.728097 0.763376 9 7 0 8.662079 0.908655 -1.677691 10 6 0 -1.555357 -0.206436 -0.134769 11 6 0 -0.883246 -1.559354 0.254216 12 6 0 -1.436250 0.798075 1.034111 13 6 0 -3.029949 -0.451147 -0.476848 14 6 0 -0.800243 -2.502867 -0.946802 15 6 0 0.480496 -1.380372 0.864369 16 6 0 -3.962136 -0.902196 0.458118 17 6 0 -3.507673 -0.230906 -1.770224 18 6 0 2.651613 -0.963599 1.052146 19 6 0 -5.296482 -1.126451 0.164148 20 6 0 -4.838463 -0.441959 -2.116419 21 6 0 -3.143300 2.630333 1.400178 22 6 0 2.402605 -1.301756 2.359310 23 6 0 -5.711743 -0.886725 -1.136819 24 6 0 3.948704 -0.565165 0.487637 25 6 0 -2.694811 3.745810 -0.308636 26 6 0 5.109988 -0.509681 1.272907 27 6 0 4.036771 -0.229695 -0.871178 28 6 0 6.322513 -0.131693 0.722095 29 6 0 5.244423 0.149778 -1.433874 30 6 0 6.396726 0.200916 -0.638289 31 6 0 7.645505 0.591089 -1.211257 32 1 0 -1.523999 -2.012517 1.016852 33 1 0 -0.379438 1.029950 1.189539 34 1 0 -1.852735 0.390253 1.955084 35 1 0 -0.145832 -2.084396 -1.712915 36 1 0 -1.791210 -2.663988 -1.378833 37 1 0 -0.399217 -3.470686 -0.635037 38 1 0 -1.068422 1.252752 -1.303692 39 1 0 -2.801783 0.108887 -2.519667 40 1 0 -5.983358 -1.475535 0.925850 41 1 0 -5.196837 -0.267845 -3.124673 42 1 0 -3.555782 2.243134 2.321556 43 1 0 3.085087 -1.341440 3.196201 44 1 0 -2.716562 4.514540 -1.069009 45 1 0 5.073506 -0.764365 2.326843 46 1 0 3.139979 -0.271087 -1.478829 47 1 0 7.214216 -0.092591 1.338464 48 1 0 5.301423 0.407297 -2.486162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430593 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595097 4.267119 6.292464 0.000000 5 N 5.055865 3.613513 6.179984 2.931819 0.000000 6 N 2.560021 5.332825 8.712133 3.122992 4.815609 7 N 5.912150 4.734302 6.521272 2.772882 1.349577 8 N 7.136004 4.963749 6.344691 4.780257 2.187867 9 N 9.345860 12.855723 15.789352 9.556333 11.125925 10 C 3.848741 2.893447 5.668601 1.404503 2.473940 11 C 2.830176 3.086878 6.363681 2.390150 3.835067 12 C 3.653877 2.961044 6.377560 2.405375 1.448173 13 C 5.007993 2.369501 4.135282 2.417632 2.906572 14 C 3.918436 4.078970 6.374919 2.818973 5.020914 15 C 1.746932 4.142387 7.832488 3.015982 4.302566 16 C 5.222124 1.350269 3.589125 3.734635 3.465658 17 C 6.248906 3.613314 3.610235 2.745187 3.649163 18 C 2.535307 6.254769 9.968651 4.388108 5.657682 19 C 6.530300 2.332525 2.343253 4.864668 4.503145 20 C 7.395831 4.108229 2.353443 4.133965 4.646676 21 C 5.937818 3.808909 6.070218 4.200049 1.340778 22 C 1.710429 6.002463 10.143828 5.124260 5.859789 23 C 7.489974 3.587887 1.339347 4.990828 4.982036 24 C 3.975775 7.636057 11.128801 5.189859 6.622922 25 C 7.053673 5.364583 6.576723 4.013809 2.088021 26 C 4.698069 8.708949 12.423351 6.535620 7.699198 27 C 4.973004 8.084025 11.083489 4.944780 6.771956 28 C 6.072585 9.988707 13.530156 7.465359 8.733288 29 C 6.289890 9.446899 12.305452 6.114195 7.924466 30 C 6.761256 10.325293 13.481437 7.288127 8.838353 31 C 8.185532 11.716927 14.742052 8.515731 10.081232 32 H 2.767229 2.329091 6.072298 3.303054 4.099012 33 H 3.256649 3.891591 7.434558 2.591228 2.072404 34 H 3.393005 2.308005 6.344578 3.353684 2.058709 35 H 4.383517 4.939804 6.928030 2.532648 5.191269 36 H 4.786767 3.886254 5.438046 3.107214 5.164708 37 H 3.830579 4.584606 7.059766 3.847756 5.932864 38 H 5.191979 4.597770 6.379201 0.976581 2.438887 39 H 6.457609 4.491152 4.495443 2.324310 3.846028 40 H 6.933701 2.569918 2.608267 5.837285 5.206705 41 H 8.351579 5.192123 2.596954 4.754448 5.441579 42 H 5.843677 3.436323 6.098980 4.874894 2.130430 43 H 2.445227 6.812811 11.103300 6.168633 6.683578 44 H 7.988017 6.365406 7.067433 4.607548 3.129264 45 H 4.428411 8.666772 12.651780 7.013011 7.895109 46 H 4.905291 7.481623 10.171339 4.052056 6.173293 47 H 6.770901 10.836243 14.517108 8.492485 9.609339 48 H 7.114110 9.936812 12.434262 6.290449 8.272383 6 7 8 9 10 6 N 0.000000 7 N 5.095229 0.000000 8 N 6.966937 2.252643 0.000000 9 N 7.608834 10.738429 12.739578 0.000000 10 C 3.231813 2.969043 4.488289 10.393269 0.000000 11 C 2.494549 4.447272 5.930074 10.046719 1.559946 12 C 3.589181 2.425797 3.605261 10.456689 1.545803 13 C 4.670008 3.409158 4.386776 11.831932 1.533402 14 C 3.018398 5.376605 7.010244 10.085049 2.550135 15 C 1.298477 4.884390 6.488909 8.867921 2.553644 16 C 5.520088 4.296384 4.661415 12.931036 2.574526 17 C 5.495856 3.687962 4.700316 12.223340 2.546930 18 C 1.376571 5.989059 7.757383 6.861709 4.436289 19 C 6.849452 5.215238 5.204198 14.225873 3.864169 20 C 6.830506 4.712957 5.236647 13.575024 3.842030 21 C 6.061203 2.196960 1.323656 12.320894 3.595120 22 C 2.314019 6.459303 7.932008 7.769447 4.804750 23 C 7.391516 5.363711 5.451020 14.495609 4.329254 24 C 2.453374 6.717422 8.618639 5.392281 5.550744 25 C 6.404709 1.322755 1.352588 11.785699 4.116896 26 C 3.743710 7.842091 9.627304 4.830638 6.819115 27 C 2.828657 6.601559 8.685150 4.831126 5.640455 28 C 4.877714 8.717950 10.571813 3.509255 7.924685 29 C 4.213767 7.616065 9.717876 3.509375 6.931924 30 C 5.070248 8.620806 10.617698 2.590961 7.978414 31 C 6.464515 9.759937 11.764159 1.162684 9.297888 32 H 3.327741 4.958996 6.082811 10.933892 2.142228 33 H 2.975736 2.731235 4.161858 9.486030 2.159914 34 H 4.070103 3.300896 3.916529 11.136746 2.193617 35 H 2.788815 5.287873 7.162273 9.302629 2.829141 36 H 4.056936 5.499282 6.959490 11.050989 2.764577 37 H 3.249687 6.381143 7.969546 10.117947 3.498893 38 H 3.790161 1.920710 4.050613 9.743764 1.932024 39 H 5.269200 3.536682 4.938830 11.522530 2.709381 40 H 7.581402 6.052068 5.759791 15.064914 4.726809 41 H 7.572043 5.288356 5.822218 13.983829 4.712078 42 H 6.412358 3.226026 2.152757 12.924819 4.004451 43 H 3.358087 7.318069 8.674001 7.740840 5.823857 44 H 7.107248 2.102387 2.149581 11.951835 4.950638 45 H 4.108537 8.201936 9.821657 5.631443 7.093140 46 H 2.446983 5.923220 8.085078 5.650214 4.884348 47 H 5.844446 9.635537 11.407858 3.492276 8.893187 48 H 4.842408 7.804394 9.969673 3.492706 7.274692 11 12 13 14 15 11 C 0.000000 12 C 2.543919 0.000000 13 C 2.524067 2.526544 0.000000 14 C 1.529558 3.901889 3.066269 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812286 4.486722 17 C 3.570819 3.635092 1.396262 3.629051 4.916080 18 C 3.672445 4.451342 5.905978 4.275564 2.218719 19 C 4.435333 4.400231 2.450323 4.831656 5.824797 20 C 4.744704 4.799851 2.441106 4.682154 6.169038 21 C 4.896382 2.530849 3.609929 6.111299 5.431827 22 C 3.910831 4.571898 6.187081 4.757234 2.436296 23 C 5.069693 5.082453 2.795945 5.174056 6.526274 24 C 4.938688 5.581647 7.045909 5.325861 3.582591 25 C 5.634123 3.475067 4.213675 6.560687 6.142984 26 C 6.169149 6.679856 8.326082 6.620477 4.728341 27 C 5.219298 5.885609 7.081177 5.345066 4.121077 28 C 7.360713 7.820500 9.434408 7.690340 5.975668 29 C 6.581725 7.151407 8.351182 6.619044 5.506204 30 C 7.542752 8.031751 9.450579 7.694282 6.305572 31 C 8.916928 9.357499 10.751322 8.998508 7.715713 32 H 1.094319 2.812014 2.633800 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149919 2.579705 34 H 2.762939 1.089941 2.829854 4.230700 3.125498 35 H 2.165422 4.185686 3.537442 1.091009 2.744145 36 H 2.170590 4.234876 2.691602 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718735 38 H 3.220141 2.409844 2.726633 3.782059 3.746061 39 H 3.762744 3.868979 2.130448 3.647099 4.943980 40 H 5.144829 5.084999 3.426304 5.605972 6.464847 41 H 5.629561 5.707336 3.426366 5.391520 7.027253 42 H 5.086774 2.870214 3.920040 6.387463 5.616470 43 H 4.944738 5.449279 7.188711 5.797341 3.496120 44 H 6.481062 4.458074 5.010680 7.275384 6.979192 45 H 6.356940 6.818306 8.580488 6.945506 4.859428 46 H 4.566116 5.329151 6.253351 4.559522 3.714020 47 H 8.300354 8.701521 10.409939 8.675449 6.872127 48 H 7.044680 7.611916 8.613131 6.933182 6.137032 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640657 6.814648 0.000000 19 C 1.384626 2.782738 7.999206 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746562 4.286130 6.827774 4.503043 4.967797 22 C 6.654631 7.289113 1.372965 8.007835 8.555961 23 C 2.367528 2.385208 8.645415 1.386515 1.385658 24 C 7.918072 7.797899 1.469647 9.267856 9.165729 25 C 4.878318 4.314077 7.253586 5.543568 5.039914 26 C 9.117093 9.143438 2.509658 10.483529 10.510175 27 C 8.136449 7.597824 2.481220 9.433223 8.964678 28 C 10.316849 10.141699 3.778426 11.674841 11.520451 29 C 9.457643 8.766826 3.760660 10.737463 10.123270 30 C 10.474970 9.978220 4.270776 11.795632 11.350225 31 C 11.821761 11.197388 5.699035 13.127708 12.559297 32 H 2.736698 3.857058 4.305486 3.967852 4.823869 33 H 4.135685 4.487295 3.630481 5.466152 5.742715 34 H 2.891523 4.123418 4.789297 4.167402 5.117058 35 H 4.546995 3.839360 4.089921 5.565089 4.988105 36 H 3.345329 3.003219 5.342253 4.126954 3.842811 37 H 4.526204 4.631125 4.294140 5.487927 5.574458 38 H 4.015141 2.892895 4.929589 5.068693 4.212574 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651056 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678399 4.781825 7.101148 4.363319 5.343278 43 H 7.573202 8.328454 2.219828 8.915732 9.582047 44 H 5.764079 4.861772 7.957802 6.324353 5.492397 45 H 9.227890 9.524032 2.744104 10.599293 10.867090 46 H 7.388512 6.654158 2.669065 8.637413 8.005701 47 H 11.240165 11.164317 4.653813 12.608150 12.542939 48 H 9.808012 8.861154 4.628225 11.031415 10.182103 21 22 23 24 25 21 C 0.000000 22 C 6.865736 0.000000 23 C 5.040134 8.845214 0.000000 24 C 7.832016 2.536956 9.801351 0.000000 25 C 2.089372 7.653725 5.590004 7.959576 0.000000 26 C 8.831345 3.022842 11.093187 1.402964 9.029140 27 C 8.055572 3.775694 9.774240 1.402382 7.838067 28 C 9.883835 4.406268 12.200366 2.424425 9.869628 29 C 9.194504 4.956927 11.009093 2.425332 8.788005 30 C 10.053333 5.215038 12.167436 2.801321 9.763759 31 C 11.286116 6.619653 13.438956 4.229598 10.848461 32 H 4.932052 4.210177 4.841788 5.685540 6.023790 33 H 3.200707 3.813789 6.125280 4.665820 3.870578 34 H 2.644133 4.597196 5.107101 6.059944 4.134403 35 H 6.395689 4.867246 5.722382 4.890371 6.516180 36 H 6.130326 5.780785 4.311359 6.390257 6.561047 37 H 6.992462 4.639028 5.928876 5.348539 7.579848 38 H 3.676106 5.656070 5.115235 5.628965 3.138569 39 H 4.673276 7.271863 3.372147 7.420735 4.257618 40 H 5.014885 8.509371 2.162193 9.983319 6.292928 41 H 5.752454 9.428392 2.144692 9.837587 5.504510 42 H 1.081204 6.933257 5.138535 8.219922 3.149161 43 H 7.602203 1.080621 9.816621 2.946991 8.459977 44 H 3.135160 8.472812 6.176517 8.523634 1.081474 45 H 8.938601 2.724620 11.328438 2.165072 9.361313 46 H 7.495767 4.041944 8.879694 2.146511 7.179805 47 H 10.709634 5.065156 13.184767 3.407462 10.753375 48 H 9.558184 5.899373 11.170722 3.408667 8.934598 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806898 6.137204 8.074164 7.516189 8.389079 33 H 5.701861 5.033505 6.817923 6.267760 7.067153 34 H 7.053705 6.561888 8.284164 7.868450 8.649568 35 H 6.246480 4.652162 7.182048 5.841596 7.013027 36 H 7.700604 6.336313 8.755508 7.577627 8.706226 37 H 6.539047 5.498889 7.627079 6.752523 7.724345 38 H 6.922267 5.333640 7.787581 6.409798 7.568194 39 H 8.795588 7.042583 9.686056 8.119239 9.389389 40 H 11.140720 10.255946 12.380706 11.587623 12.590612 41 H 11.208383 9.504695 12.145435 10.585514 11.866446 42 H 9.152772 8.599727 10.284882 9.794335 10.582238 43 H 2.913950 4.322644 4.250366 5.322035 5.296143 44 H 9.590738 8.255569 10.319904 9.086339 10.091823 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396423 47 H 2.146168 3.872656 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387856 3.255219 0.000000 34 H 10.014120 2.600317 1.779291 0.000000 35 H 8.253170 3.058780 4.263563 4.742533 0.000000 36 H 9.983746 2.497023 4.715381 4.521855 1.776177 37 H 9.030370 2.473888 4.856459 4.871169 1.774211 38 H 8.739500 4.031682 2.596255 3.461022 3.486430 39 H 10.539937 4.317413 4.524856 4.582931 3.537713 40 H 13.949339 4.492496 6.144177 4.647853 6.435099 41 H 13.012481 5.803951 6.595759 6.117193 5.550276 42 H 11.860811 4.892951 3.583635 2.543195 6.828780 43 H 6.630065 5.142332 4.653291 5.377845 5.923702 44 H 11.080890 6.955250 4.765034 5.186625 7.111204 45 H 4.579365 6.841128 5.852147 7.031654 6.730796 46 H 4.595073 5.568994 4.604258 6.095599 3.760245 47 H 2.674790 8.952427 7.677621 9.100712 8.212704 48 H 2.674674 8.044438 6.794900 8.420625 6.039788 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983582 4.817240 0.000000 39 H 3.164111 4.705050 2.406567 0.000000 40 H 4.929310 6.131854 6.047397 4.950192 0.000000 41 H 4.515280 6.282805 4.761512 2.498848 4.299287 42 H 6.394251 7.166107 4.506688 5.344246 4.655064 43 H 6.816036 5.599325 6.650602 8.332456 9.349287 44 H 7.244553 8.325999 3.662062 4.639122 7.108616 45 H 8.029005 6.785838 7.414366 9.288240 11.167936 46 H 5.482025 4.845134 4.479219 6.044193 9.511491 47 H 9.751588 8.559824 8.797331 10.735269 13.276247 48 H 7.807971 7.138817 6.533602 8.108768 11.938726 41 42 43 44 45 41 H 0.000000 42 H 6.217676 0.000000 43 H 10.473601 7.597060 0.000000 44 H 5.766172 4.166474 9.281360 0.000000 45 H 11.638106 9.138364 2.245576 10.004190 0.000000 46 H 8.497725 8.099226 4.796309 7.574250 4.297091 47 H 13.190320 11.064129 4.696863 11.209011 2.451696 48 H 10.539306 10.243756 6.345035 9.119531 4.958805 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760701 0.0622952 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2622163024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3249 556. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3134 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000395 -0.000002765 -0.000001893 2 9 0.000000313 -0.000002246 -0.000000615 3 9 -0.000000087 0.000001194 -0.000000233 4 8 -0.000000321 0.000001291 0.000000681 5 7 -0.000000013 -0.000001094 0.000002733 6 7 0.000000029 -0.000000113 -0.000001131 7 7 -0.000000150 0.000000286 0.000003501 8 7 -0.000000074 -0.000001182 0.000004889 9 7 -0.000000310 0.000002477 0.000000037 10 6 0.000000184 0.000000085 -0.000000104 11 6 0.000000093 -0.000000443 -0.000001482 12 6 0.000000071 -0.000001286 0.000001245 13 6 -0.000000067 0.000000299 0.000000141 14 6 -0.000000012 0.000000947 -0.000002654 15 6 0.000000296 -0.000001008 -0.000001730 16 6 0.000000138 -0.000000737 -0.000000605 17 6 -0.000000273 0.000001764 0.000000243 18 6 0.000000161 -0.000000967 -0.000001347 19 6 0.000000036 -0.000000549 -0.000000554 20 6 -0.000000179 0.000002095 0.000000244 21 6 -0.000000058 -0.000001661 0.000003507 22 6 0.000000364 -0.000002781 -0.000001654 23 6 -0.000000150 0.000000890 -0.000000090 24 6 0.000000085 -0.000000332 -0.000001116 25 6 -0.000000375 0.000000132 0.000004720 26 6 0.000000372 -0.000001134 -0.000001183 27 6 -0.000000189 0.000001205 -0.000000623 28 6 0.000000027 -0.000000505 -0.000000844 29 6 -0.000000128 0.000002007 -0.000000376 30 6 -0.000000143 0.000001148 -0.000000519 31 6 -0.000000150 0.000001829 -0.000000265 32 1 0.000000233 -0.000001271 -0.000001985 33 1 0.000000084 -0.000001403 0.000001297 34 1 0.000000220 -0.000002374 0.000000789 35 1 -0.000000080 0.000001956 -0.000002256 36 1 0.000000005 0.000001428 -0.000002709 37 1 0.000000157 0.000000686 -0.000003828 38 1 -0.000000254 0.000001435 0.000001669 39 1 -0.000000321 0.000002681 0.000000605 40 1 0.000000239 -0.000001450 -0.000000779 41 1 -0.000000400 0.000003219 0.000000483 42 1 0.000000172 -0.000002919 0.000003142 43 1 0.000000531 -0.000003486 -0.000001890 44 1 -0.000000442 0.000001023 0.000005641 45 1 0.000000297 -0.000002387 -0.000001424 46 1 -0.000000174 0.000001917 -0.000000598 47 1 0.000000188 -0.000001093 -0.000000973 48 1 -0.000000339 0.000003193 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000050 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 74 DE= 9.09D-13 DEPred=-1.61D-11 R=-5.64D-02 Trust test=-5.64D-02 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00070 0.00181 0.00280 0.00312 0.00499 Eigenvalues --- 0.00537 0.01021 0.01225 0.01435 0.01502 Eigenvalues --- 0.01808 0.01871 0.01902 0.01991 0.02065 Eigenvalues --- 0.02098 0.02139 0.02164 0.02168 0.02180 Eigenvalues --- 0.02196 0.02207 0.02211 0.02225 0.02240 Eigenvalues --- 0.02264 0.02270 0.02278 0.02313 0.02472 Eigenvalues --- 0.02519 0.02907 0.03359 0.03924 0.04632 Eigenvalues --- 0.04882 0.05046 0.05382 0.05601 0.05671 Eigenvalues --- 0.05734 0.05812 0.05994 0.06615 0.07117 Eigenvalues --- 0.07355 0.08387 0.08905 0.09314 0.12292 Eigenvalues --- 0.13141 0.14386 0.14725 0.15094 0.15430 Eigenvalues --- 0.15958 0.15985 0.16005 0.16011 0.16023 Eigenvalues --- 0.16038 0.16075 0.16190 0.16344 0.16758 Eigenvalues --- 0.18631 0.18946 0.19940 0.21342 0.21708 Eigenvalues --- 0.21963 0.22439 0.22707 0.23417 0.23435 Eigenvalues --- 0.24064 0.24361 0.24528 0.24719 0.24980 Eigenvalues --- 0.25173 0.25549 0.25954 0.26848 0.27303 Eigenvalues --- 0.28011 0.28489 0.29854 0.30332 0.31346 Eigenvalues --- 0.32677 0.33053 0.33871 0.34422 0.34453 Eigenvalues --- 0.34496 0.34574 0.34783 0.35106 0.35247 Eigenvalues --- 0.35329 0.35410 0.35435 0.35501 0.35574 Eigenvalues --- 0.35670 0.35723 0.35862 0.36063 0.36301 Eigenvalues --- 0.37275 0.40997 0.41937 0.42589 0.42833 Eigenvalues --- 0.43386 0.43828 0.44397 0.45444 0.46147 Eigenvalues --- 0.46336 0.46611 0.47362 0.47691 0.47796 Eigenvalues --- 0.48214 0.49239 0.49487 0.51625 0.52252 Eigenvalues --- 0.53341 0.54612 0.55683 0.57112 0.61096 Eigenvalues --- 0.63798 0.64831 1.26877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.85594688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26024 0.73976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61851 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 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-0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.347357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699173 2.560510 2 9 0 -3.564201 -1.141156 1.726109 3 9 0 -6.997821 -1.095864 -1.446840 4 8 0 -0.865137 0.299121 -1.248612 5 7 0 -2.138698 2.031011 0.744919 6 7 0 1.551835 -1.018681 0.226072 7 7 0 -1.836918 2.740404 -0.362804 8 7 0 -3.519378 3.728110 0.763325 9 7 0 8.662050 0.908736 -1.677672 10 6 0 -1.555353 -0.206448 -0.134776 11 6 0 -0.883252 -1.559366 0.254225 12 6 0 -1.436231 0.798077 1.034090 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800254 -2.502894 -0.946782 15 6 0 0.480491 -1.380387 0.864376 16 6 0 -3.962136 -0.902178 0.458133 17 6 0 -3.507676 -0.230931 -1.770223 18 6 0 2.651609 -0.963616 1.052153 19 6 0 -5.296485 -1.126428 0.164171 20 6 0 -4.838468 -0.441980 -2.116409 21 6 0 -3.143267 2.630353 1.400141 22 6 0 2.402606 -1.301795 2.359313 23 6 0 -5.711748 -0.886722 -1.136799 24 6 0 3.948696 -0.565168 0.487646 25 6 0 -2.694779 3.745803 -0.308691 26 6 0 5.109999 -0.509770 1.272894 27 6 0 4.036739 -0.229593 -0.871144 28 6 0 6.322519 -0.131761 0.722084 29 6 0 5.244385 0.149902 -1.433838 30 6 0 6.396707 0.200955 -0.638275 31 6 0 7.645480 0.591150 -1.211240 32 1 0 -1.524008 -2.012516 1.016865 33 1 0 -0.379417 1.029947 1.189508 34 1 0 -1.852714 0.390271 1.955071 35 1 0 -0.145841 -2.084435 -1.712900 36 1 0 -1.791222 -2.664015 -1.378811 37 1 0 -0.399233 -3.470711 -0.635006 38 1 0 -1.068414 1.252721 -1.303721 39 1 0 -2.801786 0.108844 -2.519674 40 1 0 -5.983361 -1.475493 0.925883 41 1 0 -5.196845 -0.267881 -3.124666 42 1 0 -3.555747 2.243170 2.321527 43 1 0 3.085089 -1.341485 3.196202 44 1 0 -2.716529 4.514522 -1.069075 45 1 0 5.073537 -0.764543 2.326809 46 1 0 3.139932 -0.270920 -1.478778 47 1 0 7.214237 -0.092727 1.338435 48 1 0 5.301366 0.407504 -2.486106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595116 4.267119 6.292463 0.000000 5 N 5.055896 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712130 3.122987 4.815584 7 N 5.912182 4.734297 6.521273 2.772882 1.349577 8 N 7.136036 4.963740 6.344692 4.780256 2.187867 9 N 9.345860 12.855699 15.789340 9.556307 11.125852 10 C 3.848756 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653905 2.961042 6.377563 2.405375 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906573 14 C 3.918423 4.078980 6.374923 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015988 4.302564 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254761 9.968649 4.388112 5.657669 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937847 3.808900 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143827 5.124275 5.859803 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636045 11.128797 5.189853 6.622892 25 C 7.053706 5.364575 6.576723 4.013808 2.088021 26 C 4.698071 8.708950 12.423356 6.535637 7.699216 27 C 4.973003 8.083994 11.083473 4.944735 6.771854 28 C 6.072587 9.988702 13.530158 7.465367 8.733286 29 C 6.289889 9.446866 12.305434 6.114150 7.924358 30 C 6.761257 10.325273 13.481428 7.288108 8.838295 31 C 8.185532 11.716905 14.742042 8.515708 10.081165 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256686 3.891590 7.434560 2.591227 2.072404 34 H 3.393028 2.308003 6.344582 3.353684 2.058709 35 H 4.383506 4.939812 6.928037 2.532645 5.191266 36 H 4.786755 3.886269 5.438052 3.107211 5.164711 37 H 3.830553 4.584617 7.059769 3.847754 5.932864 38 H 5.192004 4.597768 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933699 2.569917 2.608268 5.837285 5.206703 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843703 3.436314 6.098984 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168650 6.683597 44 H 7.988051 6.365398 7.067432 4.607547 3.129264 45 H 4.428414 8.666787 12.651794 7.013049 7.895177 46 H 4.905288 7.481578 10.171312 4.051975 6.173139 47 H 6.770903 10.836246 14.517115 8.492505 9.609366 48 H 7.114109 9.936770 12.434235 6.290382 8.272233 6 7 8 9 10 6 N 0.000000 7 N 5.095207 0.000000 8 N 6.966912 2.252643 0.000000 9 N 7.608833 10.738352 12.739487 0.000000 10 C 3.231802 2.969042 4.488288 10.393242 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589156 2.425797 3.605261 10.456633 1.545803 13 C 4.670002 3.409158 4.386775 11.831910 1.533403 14 C 3.018409 5.376604 7.010243 10.085068 2.550135 15 C 1.298477 4.884391 6.488907 8.867920 2.553644 16 C 5.520082 4.296381 4.661410 12.931015 2.574527 17 C 5.495852 3.687966 4.700320 12.223323 2.546930 18 C 1.376571 5.989052 7.757371 6.861708 4.436286 19 C 6.849447 5.215237 5.204194 14.225856 3.864169 20 C 6.830503 4.712961 5.236652 13.575010 3.842030 21 C 6.061177 2.196960 1.323656 12.320812 3.595119 22 C 2.314019 6.459322 7.932024 7.769449 4.804758 23 C 7.391513 5.363713 5.451021 14.495595 4.329254 24 C 2.453373 6.717395 8.618606 5.392281 5.550734 25 C 6.404686 1.322755 1.352588 11.785611 4.116895 26 C 3.743710 7.842117 9.627328 4.830638 6.819124 27 C 2.828655 6.601449 8.685033 4.831126 5.640413 28 C 4.877713 8.717954 10.571813 3.509255 7.924686 29 C 4.213765 7.615948 9.717748 3.509376 6.931881 30 C 5.070246 8.620746 10.617629 2.590961 7.978392 31 C 6.464513 9.759867 11.764076 1.162684 9.297863 32 H 3.327742 4.958996 6.082809 10.933893 2.142228 33 H 2.975704 2.731235 4.161859 9.485965 2.159913 34 H 4.070078 3.300896 3.916529 11.136691 2.193617 35 H 2.788825 5.287870 7.162270 9.302648 2.829140 36 H 4.056945 5.499282 6.959492 11.051007 2.764578 37 H 3.249703 6.381142 7.969546 10.117981 3.498893 38 H 3.790149 1.920710 4.050612 9.743720 1.932024 39 H 5.269197 3.536689 4.938836 11.522513 2.709380 40 H 7.581397 6.052064 5.759785 15.064896 4.726809 41 H 7.572042 5.288362 5.822225 13.983818 4.712078 42 H 6.412331 3.226026 2.152757 12.924738 4.004451 43 H 3.358086 7.318094 8.674023 7.740841 5.823867 44 H 7.107227 2.102387 2.149581 11.951742 4.950637 45 H 4.108536 8.202015 9.821741 5.631443 7.093169 46 H 2.446981 5.923049 8.084904 5.650215 4.884281 47 H 5.844445 9.635572 11.407894 3.492276 8.893199 48 H 4.842407 7.804226 9.969491 3.492706 7.274633 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871116 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451329 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831663 5.824795 20 C 4.744702 4.799854 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571909 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938688 5.581620 7.045901 5.325870 3.582591 25 C 5.634122 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679867 8.326090 6.620468 4.728341 27 C 5.219297 5.885527 7.081146 5.345102 4.121075 28 C 7.360712 7.820496 9.434410 7.690336 5.975668 29 C 6.581723 7.151324 8.351149 6.619079 5.506202 30 C 7.542750 8.031705 9.450563 7.694297 6.305570 31 C 8.916926 9.357447 10.751302 8.998525 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130448 3.647094 4.943981 40 H 5.144830 5.084999 3.426304 5.605981 6.464844 41 H 5.629558 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920040 6.387464 5.616464 43 H 4.944738 5.449293 7.188717 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356939 6.818357 8.580511 6.945479 4.859428 46 H 4.566114 5.329027 6.253302 4.559582 3.714016 47 H 8.300353 8.701538 10.409949 8.675435 6.872127 48 H 7.044678 7.611803 8.613085 6.933232 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758262 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286134 6.827759 4.503041 4.967803 22 C 6.654631 7.289118 1.372965 8.007834 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918063 7.797895 1.469647 9.267849 9.165726 25 C 4.878313 4.314080 7.253578 5.543564 5.039918 26 C 9.117097 9.143448 2.509658 10.483532 10.510184 27 C 8.136421 7.597798 2.481219 9.433200 8.964657 28 C 10.316847 10.141704 3.778426 11.674840 11.520456 29 C 9.457613 8.766798 3.760660 10.737438 10.123248 30 C 10.474953 9.978208 4.270776 11.795618 11.350216 31 C 11.821742 11.197373 5.699034 13.127692 12.559285 32 H 2.736696 3.857051 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630465 5.466153 5.742717 34 H 2.891523 4.123421 4.789279 4.167404 5.117061 35 H 4.547002 3.839361 4.089925 5.565097 4.988108 36 H 3.345341 3.003217 5.342256 4.126965 3.842811 37 H 4.526212 4.631124 4.294143 5.487934 5.574457 38 H 4.015140 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781830 7.101131 4.363318 5.343283 43 H 7.573203 8.328461 2.219827 8.915731 9.582051 44 H 5.764073 4.861774 7.957796 6.324349 5.492399 45 H 9.227908 9.524055 2.744105 10.599308 10.867110 46 H 7.388470 6.654114 2.669064 8.637379 8.005667 47 H 11.240172 11.164330 4.653813 12.608156 12.542951 48 H 9.807971 8.861112 4.628225 11.031381 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040136 8.845214 0.000000 24 C 7.831982 2.536957 9.801347 0.000000 25 C 2.089372 7.653745 5.590004 7.959547 0.000000 26 C 8.831363 3.022845 11.093193 1.402964 9.029168 27 C 8.055465 3.775694 9.774220 1.402382 7.837950 28 C 9.883832 4.406270 12.200368 2.424425 9.869633 29 C 9.194388 4.956927 11.009072 2.425332 8.787877 30 C 10.053269 5.215039 12.167425 2.801321 9.763692 31 C 11.286041 6.619654 13.438943 4.229598 10.848382 32 H 4.932051 4.210176 4.841782 5.685541 6.023789 33 H 3.200708 3.813805 6.125282 4.665786 3.870578 34 H 2.644134 4.597199 5.107104 6.059914 4.134403 35 H 6.395687 4.867240 5.722388 4.890380 6.516176 36 H 6.130329 5.780779 4.311365 6.390265 6.561047 37 H 6.992462 4.639013 5.928880 5.348553 7.579847 38 H 3.676106 5.656089 5.115235 5.628953 3.138568 39 H 4.673282 7.271870 3.372147 7.420732 4.257624 40 H 5.014880 8.509367 2.162193 9.983311 6.292922 41 H 5.752462 9.428395 2.144692 9.837586 5.504517 42 H 1.081204 6.933265 5.138538 8.219887 3.149161 43 H 7.602221 1.080621 9.816621 2.946991 8.460003 44 H 3.135160 8.472835 6.176516 8.523606 1.081474 45 H 8.938674 2.724623 11.328454 2.165072 9.361400 46 H 7.495609 4.041942 8.879662 2.146511 7.179625 47 H 10.709662 5.065159 13.184775 3.407462 10.753415 48 H 9.558023 5.899373 11.170691 3.408667 8.934412 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701874 5.033404 6.817917 6.267661 7.067098 34 H 7.053709 6.561812 8.284154 7.868373 8.649522 35 H 6.246471 4.652200 7.182045 5.841633 7.013042 36 H 7.700595 6.336344 8.755504 7.577659 8.706240 37 H 6.539028 5.498950 7.627072 6.752584 7.724373 38 H 6.922290 5.333569 7.787590 6.409724 7.568160 39 H 8.795601 7.042557 9.686063 8.119211 9.389377 40 H 11.140721 10.255923 12.380703 11.587599 12.590597 41 H 11.208393 9.504677 12.145441 10.585495 11.866439 42 H 9.152785 8.599625 10.284875 9.794225 10.582174 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590771 8.255449 10.319912 9.086204 10.091755 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387795 3.255222 0.000000 34 H 10.014068 2.600319 1.779291 0.000000 35 H 8.253188 3.058780 4.263555 4.742530 0.000000 36 H 9.983763 2.497022 4.715380 4.521859 1.776177 37 H 9.030402 2.473890 4.856456 4.871169 1.774211 38 H 8.739460 4.031682 2.596254 3.461022 3.486427 39 H 10.539923 4.317406 4.524857 4.582933 3.537710 40 H 13.949323 4.492493 6.144177 4.647854 6.435108 41 H 13.012472 5.803943 6.595761 6.117197 5.550278 42 H 11.860738 4.892950 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653312 5.377852 5.923695 44 H 11.080807 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852209 7.031695 6.730771 46 H 4.595074 5.568997 4.604110 6.095491 3.760313 47 H 2.674790 8.952425 7.677640 9.100721 8.212691 48 H 2.674674 8.044441 6.794768 8.420524 6.039841 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164104 4.705045 2.406569 0.000000 40 H 4.929323 6.131863 6.047395 4.950192 0.000000 41 H 4.515278 6.282802 4.761514 2.498849 4.299288 42 H 6.394256 7.166108 4.506688 5.344252 4.655060 43 H 6.816028 5.599308 6.650624 8.332466 9.349283 44 H 7.244552 8.325997 3.662061 4.639128 7.108609 45 H 8.028981 6.785787 7.414422 9.288267 11.167946 46 H 5.482078 4.845235 4.479096 6.044145 9.511459 47 H 9.751576 8.559799 8.797359 10.735285 13.276250 48 H 7.808017 7.138904 6.533492 8.108723 11.938694 41 42 43 44 45 41 H 0.000000 42 H 6.217683 0.000000 43 H 10.473606 7.597073 0.000000 44 H 5.766177 4.166474 9.281389 0.000000 45 H 11.638126 9.138430 2.245580 10.004283 0.000000 46 H 8.497694 8.099079 4.796306 7.574064 4.297090 47 H 13.190333 11.064151 4.696866 11.209058 2.451696 48 H 10.539276 10.243606 6.345035 9.119332 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631421957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2432 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000452 -0.000002906 -0.000001952 2 9 0.000000307 -0.000002230 -0.000000701 3 9 -0.000000117 0.000001188 -0.000000226 4 8 -0.000000196 0.000001327 0.000000562 5 7 -0.000000104 -0.000000985 0.000002775 6 7 0.000000082 -0.000000181 -0.000001284 7 7 -0.000000193 0.000000282 0.000003450 8 7 -0.000000159 -0.000001178 0.000004923 9 7 -0.000000271 0.000002448 0.000000006 10 6 -0.000000010 0.000000017 0.000000118 11 6 0.000000124 -0.000000357 -0.000001598 12 6 0.000000091 -0.000001332 0.000001225 13 6 -0.000000028 0.000000335 -0.000000034 14 6 0.000000040 0.000001023 -0.000002661 15 6 0.000000176 -0.000000982 -0.000001517 16 6 0.000000110 -0.000000791 -0.000000448 17 6 -0.000000209 0.000001782 0.000000323 18 6 0.000000200 -0.000001062 -0.000001327 19 6 0.000000077 -0.000000554 -0.000000495 20 6 -0.000000243 0.000002095 0.000000236 21 6 0.000000010 -0.000001816 0.000003528 22 6 0.000000377 -0.000002574 -0.000001673 23 6 -0.000000113 0.000000907 -0.000000138 24 6 0.000000103 -0.000000320 -0.000001063 25 6 -0.000000259 0.000000160 0.000004711 26 6 0.000000212 -0.000001136 -0.000001129 27 6 -0.000000097 0.000001225 -0.000000713 28 6 0.000000107 -0.000000416 -0.000000909 29 6 -0.000000162 0.000001947 -0.000000393 30 6 -0.000000080 0.000001133 -0.000000512 31 6 -0.000000264 0.000001845 -0.000000186 32 1 0.000000262 -0.000001284 -0.000001992 33 1 0.000000077 -0.000001402 0.000001338 34 1 0.000000237 -0.000002367 0.000000776 35 1 -0.000000103 0.000001925 -0.000002250 36 1 -0.000000008 0.000001444 -0.000002705 37 1 0.000000137 0.000000678 -0.000003814 38 1 -0.000000251 0.000001424 0.000001679 39 1 -0.000000345 0.000002682 0.000000601 40 1 0.000000217 -0.000001466 -0.000000799 41 1 -0.000000400 0.000003226 0.000000476 42 1 0.000000173 -0.000002896 0.000003113 43 1 0.000000506 -0.000003484 -0.000001836 44 1 -0.000000436 0.000001045 0.000005619 45 1 0.000000348 -0.000002359 -0.000001431 46 1 -0.000000185 0.000001870 -0.000000614 47 1 0.000000170 -0.000001087 -0.000000943 48 1 -0.000000362 0.000003160 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000015 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 75 DE= 2.77D-11 DEPred=-5.35D-11 R=-5.19D-01 Trust test=-5.19D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00168 0.00281 0.00308 0.00502 Eigenvalues --- 0.00537 0.01021 0.01223 0.01449 0.01507 Eigenvalues --- 0.01809 0.01873 0.01909 0.01997 0.02067 Eigenvalues --- 0.02098 0.02139 0.02164 0.02168 0.02180 Eigenvalues --- 0.02197 0.02207 0.02212 0.02226 0.02240 Eigenvalues --- 0.02265 0.02270 0.02278 0.02314 0.02473 Eigenvalues --- 0.02519 0.02910 0.03367 0.03927 0.04581 Eigenvalues --- 0.04881 0.05049 0.05399 0.05601 0.05675 Eigenvalues --- 0.05763 0.05802 0.05995 0.06641 0.07122 Eigenvalues --- 0.07410 0.08391 0.08905 0.09315 0.12307 Eigenvalues --- 0.13161 0.14354 0.14692 0.15193 0.15427 Eigenvalues --- 0.15957 0.15983 0.16005 0.16011 0.16022 Eigenvalues --- 0.16037 0.16075 0.16188 0.16332 0.16773 Eigenvalues --- 0.18641 0.19042 0.20006 0.21373 0.21696 Eigenvalues --- 0.21972 0.22436 0.22719 0.23412 0.23434 Eigenvalues --- 0.24065 0.24360 0.24564 0.24729 0.24981 Eigenvalues --- 0.25177 0.25552 0.25957 0.26892 0.27304 Eigenvalues --- 0.27971 0.28576 0.29851 0.30302 0.31380 Eigenvalues --- 0.32692 0.33030 0.33879 0.34422 0.34452 Eigenvalues --- 0.34497 0.34577 0.34781 0.35104 0.35252 Eigenvalues --- 0.35336 0.35411 0.35435 0.35502 0.35579 Eigenvalues --- 0.35681 0.35733 0.35866 0.36068 0.36308 Eigenvalues --- 0.37279 0.40973 0.41939 0.42590 0.42843 Eigenvalues --- 0.43377 0.43912 0.44390 0.45446 0.46099 Eigenvalues --- 0.46323 0.46605 0.47364 0.47694 0.47800 Eigenvalues --- 0.48248 0.49243 0.49514 0.51606 0.52263 Eigenvalues --- 0.53347 0.54624 0.55663 0.57131 0.61133 Eigenvalues --- 0.63834 0.64846 1.26883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.37263457D-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: 0.77953 0.22047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 -0.00000 0.00000 -0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 0.00000 -0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 0.00000 1.89111 A36 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0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.248633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699177 2.560506 2 9 0 -3.564200 -1.141158 1.726108 3 9 0 -6.997823 -1.095860 -1.446837 4 8 0 -0.865139 0.299123 -1.248613 5 7 0 -2.138697 2.031010 0.744922 6 7 0 1.551835 -1.018681 0.226069 7 7 0 -1.836919 2.740404 -0.362800 8 7 0 -3.519377 3.728109 0.763333 9 7 0 8.662052 0.908733 -1.677669 10 6 0 -1.555353 -0.206448 -0.134777 11 6 0 -0.883252 -1.559367 0.254221 12 6 0 -1.436231 0.798076 1.034090 13 6 0 -3.029949 -0.451151 -0.476844 14 6 0 -0.800254 -2.502892 -0.946788 15 6 0 0.480491 -1.380389 0.864373 16 6 0 -3.962136 -0.902178 0.458133 17 6 0 -3.507678 -0.230928 -1.770222 18 6 0 2.651609 -0.963617 1.052151 19 6 0 -5.296485 -1.126427 0.164171 20 6 0 -4.838470 -0.441977 -2.116408 21 6 0 -3.143265 2.630351 1.400147 22 6 0 2.402605 -1.301798 2.359310 23 6 0 -5.711749 -0.886719 -1.136798 24 6 0 3.948696 -0.565167 0.487645 25 6 0 -2.694780 3.745803 -0.308685 26 6 0 5.109994 -0.509750 1.272899 27 6 0 4.036744 -0.229612 -0.871150 28 6 0 6.322514 -0.131741 0.722090 29 6 0 5.244391 0.149882 -1.433843 30 6 0 6.396708 0.200954 -0.638274 31 6 0 7.645482 0.591148 -1.211238 32 1 0 -1.524008 -2.012518 1.016861 33 1 0 -0.379416 1.029945 1.189508 34 1 0 -1.852712 0.390268 1.955071 35 1 0 -0.145841 -2.084431 -1.712905 36 1 0 -1.791222 -2.664012 -1.378818 37 1 0 -0.399233 -3.470709 -0.635014 38 1 0 -1.068415 1.252723 -1.303720 39 1 0 -2.801788 0.108848 -2.519673 40 1 0 -5.983360 -1.475493 0.925883 41 1 0 -5.196847 -0.267876 -3.124664 42 1 0 -3.555744 2.243167 2.321532 43 1 0 3.085089 -1.341492 3.196198 44 1 0 -2.716531 4.514524 -1.069067 45 1 0 5.073528 -0.764505 2.326818 46 1 0 3.139941 -0.270954 -1.478788 47 1 0 7.214229 -0.092692 1.338445 48 1 0 5.301376 0.407468 -2.486115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595117 4.267119 6.292463 0.000000 5 N 5.055895 3.613507 6.179986 2.931819 0.000000 6 N 2.560021 5.332816 8.712131 3.122988 4.815583 7 N 5.912182 4.734296 6.521272 2.772882 1.349577 8 N 7.136035 4.963739 6.344692 4.780257 2.187867 9 N 9.345860 12.855699 15.789344 9.556311 11.125855 10 C 3.848756 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653905 2.961042 6.377563 2.405376 1.448173 13 C 5.008000 2.369501 4.135282 2.417632 2.906573 14 C 3.918423 4.078982 6.374924 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222126 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657668 19 C 6.530300 2.332526 2.343253 4.864667 4.503144 20 C 7.395833 4.108229 2.353443 4.133964 4.646681 21 C 5.937846 3.808900 6.070221 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124276 5.859802 23 C 7.489973 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636044 11.128798 5.189855 6.622891 25 C 7.053706 5.364575 6.576722 4.013808 2.088021 26 C 4.698070 8.708945 12.423354 6.535634 7.699204 27 C 4.973003 8.083998 11.083477 4.944744 6.771866 28 C 6.072587 9.988699 13.530158 7.465365 8.733276 29 C 6.289890 9.446870 12.305439 6.114158 7.924370 30 C 6.761257 10.325273 13.481430 7.288111 8.838296 31 C 8.185532 11.716905 14.742045 8.515711 10.081167 32 H 2.767226 2.329095 6.072291 3.303053 4.099013 33 H 3.256687 3.891590 7.434559 2.591227 2.072404 34 H 3.393027 2.308003 6.344582 3.353684 2.058709 35 H 4.383506 4.939813 6.928039 2.532644 5.191266 36 H 4.786755 3.886271 5.438053 3.107210 5.164711 37 H 3.830553 4.584618 7.059770 3.847754 5.932864 38 H 5.192005 4.597768 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843701 3.436314 6.098986 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168652 6.683597 44 H 7.988051 6.365397 7.067431 4.607548 3.129264 45 H 4.428413 8.666779 12.651789 7.013042 7.895156 46 H 4.905289 7.481586 10.171320 4.051991 6.173163 47 H 6.770903 10.836240 14.517113 8.492501 9.609350 48 H 7.114109 9.936776 12.434243 6.290394 8.272254 6 7 8 9 10 6 N 0.000000 7 N 5.095207 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608833 10.738357 12.739490 0.000000 10 C 3.231802 2.969042 4.488288 10.393244 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589155 2.425797 3.605261 10.456634 1.545803 13 C 4.670002 3.409157 4.386775 11.831913 1.533403 14 C 3.018409 5.376604 7.010244 10.085068 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296380 4.661410 12.931016 2.574527 17 C 5.495853 3.687965 4.700321 12.223327 2.546930 18 C 1.376571 5.989052 7.757369 6.861708 4.436286 19 C 6.849447 5.215236 5.204194 14.225858 3.864169 20 C 6.830504 4.712960 5.236653 13.575014 3.842030 21 C 6.061176 2.196960 1.323656 12.320813 3.595120 22 C 2.314019 6.459323 7.932023 7.769448 4.804758 23 C 7.391513 5.363712 5.451021 14.495598 4.329254 24 C 2.453373 6.717396 8.618605 5.392281 5.550734 25 C 6.404686 1.322755 1.352588 11.785615 4.116895 26 C 3.743710 7.842106 9.627313 4.830638 6.819120 27 C 2.828656 6.601465 8.685048 4.831126 5.640419 28 C 4.877713 8.717945 10.571801 3.509255 7.924683 29 C 4.213765 7.615963 9.717763 3.509376 6.931887 30 C 5.070246 8.620749 10.617630 2.590961 7.978393 31 C 6.464514 9.759871 11.764078 1.162684 9.297865 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975703 2.731235 4.161859 9.485966 2.159913 34 H 4.070076 3.300896 3.916529 11.136691 2.193617 35 H 2.788826 5.287870 7.162271 9.302648 2.829140 36 H 4.056945 5.499281 6.959493 11.051007 2.764578 37 H 3.249704 6.381142 7.969546 10.117981 3.498893 38 H 3.790150 1.920710 4.050613 9.743724 1.932024 39 H 5.269198 3.536688 4.938838 11.522518 2.709380 40 H 7.581397 6.052063 5.759784 15.064897 4.726809 41 H 7.572043 5.288361 5.822227 13.983823 4.712078 42 H 6.412330 3.226026 2.152757 12.924739 4.004451 43 H 3.358086 7.318095 8.674023 7.740841 5.823867 44 H 7.107227 2.102387 2.149581 11.951749 4.950637 45 H 4.108536 8.201994 9.821715 5.631443 7.093161 46 H 2.446981 5.923077 8.084932 5.650215 4.884293 47 H 5.844446 9.635557 11.407873 3.492276 8.893194 48 H 4.842407 7.804250 9.969516 3.492706 7.274642 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906602 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486719 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451328 5.905976 4.275568 2.218719 19 C 4.435333 4.400231 2.450324 4.831665 5.824795 20 C 4.744702 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431823 22 C 3.910831 4.571908 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581619 7.045902 5.325870 3.582591 25 C 5.634122 3.475067 4.213673 6.560685 6.142984 26 C 6.169149 6.679858 8.326086 6.620472 4.728341 27 C 5.219297 5.885536 7.081152 5.345097 4.121075 28 C 7.360712 7.820488 9.434407 7.690340 5.975668 29 C 6.581724 7.151332 8.351155 6.619075 5.506202 30 C 7.542751 8.031705 9.450564 7.694298 6.305570 31 C 8.916927 9.357447 10.751305 8.998526 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746066 39 H 3.762740 3.868981 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629558 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944737 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818340 8.580504 6.945487 4.859428 46 H 4.566115 5.329046 6.253312 4.559573 3.714017 47 H 8.300354 8.701526 10.409945 8.675441 6.872128 48 H 7.044679 7.611817 8.613093 6.933225 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814649 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286136 6.827757 4.503041 4.967804 22 C 6.654630 7.289118 1.372965 8.007833 8.555963 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918063 7.797897 1.469648 9.267849 9.165727 25 C 4.878312 4.314080 7.253577 5.543563 5.039918 26 C 9.117094 9.143446 2.509658 10.483529 10.510182 27 C 8.136426 7.597804 2.481219 9.433204 8.964663 28 C 10.316845 10.141703 3.778426 11.674837 11.520455 29 C 9.457618 8.766805 3.760660 10.737443 10.123254 30 C 10.474954 9.978211 4.270776 11.795619 11.350219 31 C 11.821743 11.197377 5.699034 13.127693 12.559289 32 H 2.736695 3.857050 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123422 4.789277 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345342 3.003217 5.342256 4.126967 3.842812 37 H 4.526213 4.631124 4.294144 5.487936 5.574458 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781832 7.101128 4.363319 5.343285 43 H 7.573202 8.328461 2.219827 8.915729 9.582051 44 H 5.764072 4.861774 7.957796 6.324348 5.492399 45 H 9.227901 9.524050 2.744105 10.599302 10.867105 46 H 7.388478 6.654124 2.669064 8.637386 8.005676 47 H 11.240167 11.164327 4.653813 12.608152 12.542949 48 H 9.807978 8.861122 4.628225 11.031388 10.182078 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831980 2.536957 9.801348 0.000000 25 C 2.089372 7.653745 5.590003 7.959547 0.000000 26 C 8.831349 3.022844 11.093191 1.402964 9.029155 27 C 8.055477 3.775694 9.774225 1.402382 7.837966 28 C 9.883820 4.406270 12.200367 2.424425 9.869623 29 C 9.194400 4.956927 11.009077 2.425332 8.787893 30 C 10.053269 5.215039 12.167428 2.801321 9.763695 31 C 11.286042 6.619654 13.438946 4.229598 10.848386 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813805 6.125281 4.665785 3.870578 34 H 2.644134 4.597197 5.107104 6.059912 4.134403 35 H 6.395687 4.867240 5.722390 4.890380 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561047 37 H 6.992463 4.639013 5.928880 5.348553 7.579847 38 H 3.676107 5.656090 5.115235 5.628954 3.138568 39 H 4.673283 7.271871 3.372147 7.420734 4.257625 40 H 5.014881 8.509365 2.162193 9.983310 6.292921 41 H 5.752463 9.428396 2.144692 9.837588 5.504517 42 H 1.081204 6.933262 5.138540 8.219884 3.149161 43 H 7.602219 1.080621 9.816620 2.946991 8.460004 44 H 3.135160 8.472835 6.176515 8.523607 1.081474 45 H 8.938649 2.724622 11.328449 2.165072 9.361376 46 H 7.495633 4.041943 8.879670 2.146511 7.179656 47 H 10.709643 5.065158 13.184772 3.407462 10.753397 48 H 9.558044 5.899373 11.170699 3.408667 8.934439 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701863 5.033415 6.817908 6.267670 7.067098 34 H 7.053699 6.561819 8.284146 7.868379 8.649521 35 H 6.246475 4.652196 7.182049 5.841629 7.013043 36 H 7.700599 6.336341 8.755508 7.577656 8.706241 37 H 6.539036 5.498942 7.627078 6.752577 7.724373 38 H 6.922284 5.333581 7.787586 6.409735 7.568164 39 H 8.795599 7.042564 9.686062 8.119218 9.389381 40 H 11.140718 10.255927 12.380701 11.587603 12.590598 41 H 11.208392 9.504683 12.145441 10.585502 11.866443 42 H 9.152770 8.599635 10.284862 9.794235 10.582173 43 H 2.913952 4.322643 4.250369 5.322035 5.296144 44 H 9.590758 8.255467 10.319902 9.086223 10.091759 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387795 3.255223 0.000000 34 H 10.014068 2.600320 1.779291 0.000000 35 H 8.253188 3.058780 4.263554 4.742530 0.000000 36 H 9.983763 2.497023 4.715380 4.521860 1.776177 37 H 9.030402 2.473890 4.856456 4.871169 1.774211 38 H 8.739464 4.031682 2.596254 3.461022 3.486427 39 H 10.539927 4.317405 4.524857 4.582933 3.537711 40 H 13.949324 4.492493 6.144177 4.647854 6.435110 41 H 13.012477 5.803943 6.595761 6.117197 5.550279 42 H 11.860737 4.892951 3.583636 2.543196 6.828779 43 H 6.630066 5.142330 4.653312 5.377850 5.923695 44 H 11.080813 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852189 7.031678 6.730778 46 H 4.595074 5.568997 4.604130 6.095506 3.760302 47 H 2.674790 8.952426 7.677626 9.100709 8.212697 48 H 2.674674 8.044441 6.794783 8.420535 6.039834 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164103 4.705044 2.406569 0.000000 40 H 4.929325 6.131865 6.047395 4.950192 0.000000 41 H 4.515278 6.282802 4.761513 2.498849 4.299288 42 H 6.394258 7.166108 4.506689 5.344253 4.655061 43 H 6.816028 5.599308 6.650625 8.332466 9.349281 44 H 7.244551 8.325997 3.662062 4.639128 7.108608 45 H 8.028988 6.785801 7.414410 9.288262 11.167940 46 H 5.482069 4.845218 4.479118 6.044157 9.511466 47 H 9.751582 8.559810 8.797350 10.735282 13.276246 48 H 7.808012 7.138892 6.533510 8.108734 11.938700 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473606 7.597070 0.000000 44 H 5.766177 4.166474 9.281391 0.000000 45 H 11.638122 9.138405 2.245579 10.004259 0.000000 46 H 8.497703 8.099101 4.796307 7.574097 4.297090 47 H 13.190332 11.064132 4.696866 11.209039 2.451696 48 H 10.539286 10.243624 6.345035 9.119363 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760695 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2630677190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2393 716. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000454 -0.000002907 -0.000001957 2 9 0.000000289 -0.000002224 -0.000000747 3 9 -0.000000149 0.000001183 -0.000000236 4 8 -0.000000168 0.000001384 0.000000563 5 7 -0.000000049 -0.000000963 0.000002678 6 7 0.000000082 -0.000000182 -0.000001279 7 7 -0.000000271 0.000000253 0.000003547 8 7 -0.000000203 -0.000001067 0.000004858 9 7 -0.000000316 0.000002451 0.000000027 10 6 -0.000000045 0.000000035 0.000000092 11 6 0.000000137 -0.000000360 -0.000001551 12 6 0.000000080 -0.000001282 0.000001210 13 6 -0.000000057 0.000000322 -0.000000023 14 6 0.000000035 0.000001022 -0.000002652 15 6 0.000000181 -0.000000995 -0.000001515 16 6 0.000000138 -0.000000793 -0.000000415 17 6 -0.000000197 0.000001779 0.000000339 18 6 0.000000226 -0.000001060 -0.000001332 19 6 0.000000093 -0.000000552 -0.000000467 20 6 -0.000000249 0.000002096 0.000000221 21 6 0.000000081 -0.000001916 0.000003534 22 6 0.000000381 -0.000002561 -0.000001701 23 6 -0.000000084 0.000000912 -0.000000151 24 6 0.000000095 -0.000000326 -0.000001056 25 6 -0.000000214 0.000000133 0.000004699 26 6 0.000000180 -0.000001168 -0.000001145 27 6 -0.000000114 0.000001244 -0.000000665 28 6 0.000000091 -0.000000476 -0.000000797 29 6 -0.000000272 0.000001969 -0.000000452 30 6 -0.000000154 0.000001103 -0.000000478 31 6 -0.000000047 0.000001903 -0.000000287 32 1 0.000000268 -0.000001283 -0.000002003 33 1 0.000000080 -0.000001415 0.000001343 34 1 0.000000234 -0.000002379 0.000000793 35 1 -0.000000096 0.000001924 -0.000002262 36 1 -0.000000012 0.000001442 -0.000002708 37 1 0.000000135 0.000000678 -0.000003814 38 1 -0.000000250 0.000001390 0.000001677 39 1 -0.000000352 0.000002680 0.000000598 40 1 0.000000207 -0.000001466 -0.000000795 41 1 -0.000000398 0.000003221 0.000000481 42 1 0.000000147 -0.000002906 0.000003154 43 1 0.000000501 -0.000003482 -0.000001830 44 1 -0.000000441 0.000001040 0.000005634 45 1 0.000000360 -0.000002379 -0.000001443 46 1 -0.000000179 0.000001891 -0.000000614 47 1 0.000000194 -0.000001107 -0.000000946 48 1 -0.000000353 0.000003191 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001528 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 0.000000027 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 76 DE= 1.09D-11 DEPred=-3.25D-12 R=-3.36D+00 Trust test=-3.36D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00065 0.00176 0.00280 0.00311 0.00500 Eigenvalues --- 0.00537 0.01021 0.01225 0.01439 0.01504 Eigenvalues --- 0.01809 0.01872 0.01905 0.01992 0.02068 Eigenvalues --- 0.02100 0.02139 0.02164 0.02167 0.02179 Eigenvalues --- 0.02196 0.02207 0.02211 0.02226 0.02240 Eigenvalues --- 0.02264 0.02270 0.02279 0.02313 0.02472 Eigenvalues --- 0.02519 0.02912 0.03364 0.03924 0.04624 Eigenvalues --- 0.04882 0.05050 0.05384 0.05600 0.05672 Eigenvalues --- 0.05738 0.05811 0.05999 0.06631 0.07116 Eigenvalues --- 0.07389 0.08390 0.08906 0.09311 0.12297 Eigenvalues --- 0.13179 0.14391 0.14707 0.15086 0.15426 Eigenvalues --- 0.15958 0.15985 0.16005 0.16011 0.16024 Eigenvalues --- 0.16038 0.16069 0.16193 0.16345 0.16762 Eigenvalues --- 0.18644 0.18956 0.19965 0.21340 0.21685 Eigenvalues --- 0.21960 0.22435 0.22711 0.23415 0.23441 Eigenvalues --- 0.24064 0.24368 0.24557 0.24734 0.24981 Eigenvalues --- 0.25174 0.25560 0.25957 0.26861 0.27322 Eigenvalues --- 0.28005 0.28495 0.29872 0.30330 0.31351 Eigenvalues --- 0.32706 0.33063 0.33875 0.34421 0.34453 Eigenvalues --- 0.34496 0.34578 0.34782 0.35110 0.35248 Eigenvalues --- 0.35340 0.35411 0.35436 0.35503 0.35576 Eigenvalues --- 0.35679 0.35735 0.35860 0.36067 0.36305 Eigenvalues --- 0.37294 0.40998 0.41945 0.42587 0.42843 Eigenvalues --- 0.43385 0.43837 0.44433 0.45455 0.46183 Eigenvalues --- 0.46329 0.46603 0.47361 0.47697 0.47805 Eigenvalues --- 0.48242 0.49270 0.49500 0.51609 0.52258 Eigenvalues --- 0.53343 0.54623 0.55676 0.57140 0.61138 Eigenvalues --- 0.63807 0.64863 1.26885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.76093942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31907 0.68093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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-3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.235644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699175 2.560508 2 9 0 -3.564201 -1.141156 1.726109 3 9 0 -6.997822 -1.095862 -1.446838 4 8 0 -0.865138 0.299122 -1.248612 5 7 0 -2.138697 2.031011 0.744920 6 7 0 1.551835 -1.018681 0.226071 7 7 0 -1.836919 2.740404 -0.362803 8 7 0 -3.519377 3.728110 0.763328 9 7 0 8.662051 0.908735 -1.677671 10 6 0 -1.555353 -0.206448 -0.134777 11 6 0 -0.883252 -1.559367 0.254223 12 6 0 -1.436231 0.798077 1.034089 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800254 -2.502893 -0.946784 15 6 0 0.480491 -1.380388 0.864375 16 6 0 -3.962136 -0.902177 0.458133 17 6 0 -3.507677 -0.230931 -1.770223 18 6 0 2.651609 -0.963616 1.052153 19 6 0 -5.296485 -1.126427 0.164171 20 6 0 -4.838469 -0.441979 -2.116409 21 6 0 -3.143266 2.630353 1.400143 22 6 0 2.402605 -1.301796 2.359312 23 6 0 -5.711749 -0.886721 -1.136798 24 6 0 3.948696 -0.565167 0.487646 25 6 0 -2.694780 3.745803 -0.308689 26 6 0 5.109997 -0.509763 1.272896 27 6 0 4.036740 -0.229599 -0.871146 28 6 0 6.322517 -0.131754 0.722087 29 6 0 5.244387 0.149896 -1.433839 30 6 0 6.396707 0.200956 -0.638274 31 6 0 7.645481 0.591150 -1.211239 32 1 0 -1.524008 -2.012516 1.016864 33 1 0 -0.379416 1.029946 1.189507 34 1 0 -1.852713 0.390270 1.955071 35 1 0 -0.145841 -2.084434 -1.712902 36 1 0 -1.791222 -2.664014 -1.378814 37 1 0 -0.399233 -3.470711 -0.635009 38 1 0 -1.068414 1.252721 -1.303721 39 1 0 -2.801787 0.108844 -2.519674 40 1 0 -5.983360 -1.475492 0.925883 41 1 0 -5.196846 -0.267880 -3.124665 42 1 0 -3.555745 2.243169 2.321529 43 1 0 3.085089 -1.341488 3.196201 44 1 0 -2.716530 4.514522 -1.069073 45 1 0 5.073534 -0.764531 2.326812 46 1 0 3.139935 -0.270931 -1.478781 47 1 0 7.214234 -0.092716 1.338439 48 1 0 5.301369 0.407493 -2.486109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595117 4.267119 6.292463 0.000000 5 N 5.055896 3.613507 6.179986 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122987 4.815584 7 N 5.912183 4.734296 6.521272 2.772882 1.349577 8 N 7.136036 4.963739 6.344692 4.780256 2.187867 9 N 9.345860 12.855699 15.789342 9.556309 11.125853 10 C 3.848756 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653905 2.961042 6.377563 2.405376 1.448173 13 C 5.008000 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078981 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657669 19 C 6.530300 2.332526 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937847 3.808900 6.070221 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124275 5.859803 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636044 11.128797 5.189854 6.622891 25 C 7.053706 5.364574 6.576722 4.013808 2.088021 26 C 4.698070 8.708948 12.423356 6.535636 7.699212 27 C 4.973003 8.083995 11.083474 4.944738 6.771857 28 C 6.072587 9.988701 13.530158 7.465366 8.733282 29 C 6.289890 9.446867 12.305436 6.114153 7.924362 30 C 6.761257 10.325273 13.481429 7.288109 8.838295 31 C 8.185532 11.716904 14.742043 8.515709 10.081165 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256687 3.891590 7.434560 2.591227 2.072404 34 H 3.393027 2.308003 6.344582 3.353684 2.058709 35 H 4.383506 4.939813 6.928038 2.532645 5.191266 36 H 4.786755 3.886270 5.438052 3.107210 5.164711 37 H 3.830553 4.584618 7.059770 3.847754 5.932864 38 H 5.192005 4.597768 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843702 3.436314 6.098985 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168651 6.683597 44 H 7.988052 6.365397 7.067431 4.607548 3.129264 45 H 4.428414 8.666784 12.651792 7.013047 7.895170 46 H 4.905289 7.481581 10.171315 4.051980 6.173146 47 H 6.770903 10.836244 14.517115 8.492504 9.609360 48 H 7.114109 9.936771 12.434238 6.290386 8.272239 6 7 8 9 10 6 N 0.000000 7 N 5.095207 0.000000 8 N 6.966912 2.252643 0.000000 9 N 7.608833 10.738354 12.739487 0.000000 10 C 3.231802 2.969042 4.488288 10.393242 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589156 2.425797 3.605261 10.456633 1.545803 13 C 4.670002 3.409157 4.386775 11.831911 1.533403 14 C 3.018409 5.376604 7.010243 10.085068 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296380 4.661410 12.931015 2.574527 17 C 5.495852 3.687966 4.700321 12.223325 2.546930 18 C 1.376571 5.989052 7.757370 6.861708 4.436286 19 C 6.849447 5.215236 5.204194 14.225856 3.864169 20 C 6.830503 4.712961 5.236652 13.575012 3.842030 21 C 6.061176 2.196960 1.323656 12.320812 3.595119 22 C 2.314019 6.459323 7.932024 7.769449 4.804758 23 C 7.391513 5.363712 5.451021 14.495596 4.329254 24 C 2.453373 6.717395 8.618605 5.392281 5.550734 25 C 6.404686 1.322755 1.352588 11.785612 4.116895 26 C 3.743710 7.842113 9.627323 4.830638 6.819123 27 C 2.828656 6.601454 8.685037 4.831126 5.640415 28 C 4.877713 8.717951 10.571809 3.509255 7.924685 29 C 4.213765 7.615952 9.717752 3.509376 6.931883 30 C 5.070246 8.620747 10.617628 2.590961 7.978392 31 C 6.464514 9.759868 11.764076 1.162684 9.297864 32 H 3.327742 4.958996 6.082809 10.933893 2.142228 33 H 2.975704 2.731235 4.161859 9.485965 2.159913 34 H 4.070077 3.300896 3.916529 11.136690 2.193617 35 H 2.788826 5.287870 7.162271 9.302648 2.829140 36 H 4.056945 5.499281 6.959493 11.051007 2.764578 37 H 3.249703 6.381142 7.969546 10.117981 3.498893 38 H 3.790150 1.920710 4.050612 9.743722 1.932024 39 H 5.269198 3.536688 4.938838 11.522515 2.709380 40 H 7.581397 6.052063 5.759784 15.064896 4.726809 41 H 7.572042 5.288361 5.822227 13.983820 4.712078 42 H 6.412330 3.226026 2.152757 12.924737 4.004451 43 H 3.358086 7.318094 8.674023 7.740841 5.823867 44 H 7.107227 2.102387 2.149581 11.951745 4.950637 45 H 4.108536 8.202009 9.821732 5.631443 7.093167 46 H 2.446981 5.923058 8.084913 5.650215 4.884284 47 H 5.844446 9.635567 11.407887 3.492276 8.893197 48 H 4.842407 7.804233 9.969499 3.492706 7.274636 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451328 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744702 4.799854 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431823 22 C 3.910831 4.571908 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938688 5.581619 7.045901 5.325870 3.582591 25 C 5.634122 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679864 8.326089 6.620469 4.728341 27 C 5.219297 5.885529 7.081148 5.345101 4.121075 28 C 7.360712 7.820493 9.434409 7.690338 5.975668 29 C 6.581723 7.151326 8.351151 6.619078 5.506202 30 C 7.542750 8.031704 9.450563 7.694298 6.305570 31 C 8.916926 9.357446 10.751303 8.998526 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944738 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356940 6.818351 8.580508 6.945481 4.859428 46 H 4.566114 5.329033 6.253305 4.559579 3.714017 47 H 8.300353 8.701534 10.409948 8.675437 6.872128 48 H 7.044678 7.611807 8.613088 6.933230 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286135 6.827758 4.503041 4.967804 22 C 6.654631 7.289118 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797896 1.469648 9.267849 9.165727 25 C 4.878312 4.314080 7.253578 5.543563 5.039918 26 C 9.117096 9.143447 2.509658 10.483531 10.510184 27 C 8.136422 7.597800 2.481219 9.433201 8.964660 28 C 10.316846 10.141704 3.778426 11.674839 11.520456 29 C 9.457615 8.766801 3.760660 10.737440 10.123250 30 C 10.474953 9.978209 4.270776 11.795618 11.350217 31 C 11.821742 11.197375 5.699034 13.127692 12.559287 32 H 2.736695 3.857051 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123422 4.789278 4.167404 5.117062 35 H 4.547002 3.839362 4.089925 5.565098 4.988109 36 H 3.345342 3.003217 5.342256 4.126966 3.842811 37 H 4.526212 4.631124 4.294144 5.487935 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781831 7.101129 4.363319 5.343285 43 H 7.573202 8.328461 2.219827 8.915730 9.582051 44 H 5.764072 4.861774 7.957796 6.324348 5.492399 45 H 9.227905 9.524054 2.744105 10.599306 10.867108 46 H 7.388472 6.654117 2.669064 8.637381 8.005670 47 H 11.240170 11.164330 4.653813 12.608155 12.542950 48 H 9.807973 8.861116 4.628225 11.031383 10.182072 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831981 2.536957 9.801347 0.000000 25 C 2.089372 7.653745 5.590003 7.959547 0.000000 26 C 8.831357 3.022844 11.093192 1.402964 9.029164 27 C 8.055468 3.775694 9.774222 1.402382 7.837955 28 C 9.883827 4.406270 12.200368 2.424425 9.869630 29 C 9.194391 4.956927 11.009074 2.425332 8.787882 30 C 10.053268 5.215039 12.167426 2.801321 9.763693 31 C 11.286040 6.619654 13.438944 4.229598 10.848383 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813805 6.125282 4.665785 3.870578 34 H 2.644134 4.597198 5.107104 6.059913 4.134403 35 H 6.395687 4.867240 5.722389 4.890380 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561047 37 H 6.992462 4.639013 5.928880 5.348553 7.579847 38 H 3.676107 5.656089 5.115235 5.628953 3.138568 39 H 4.673283 7.271871 3.372147 7.420733 4.257625 40 H 5.014880 8.509366 2.162193 9.983311 6.292921 41 H 5.752463 9.428395 2.144692 9.837587 5.504517 42 H 1.081204 6.933264 5.138540 8.219885 3.149161 43 H 7.602220 1.080621 9.816621 2.946991 8.460004 44 H 3.135160 8.472835 6.176516 8.523607 1.081474 45 H 8.938666 2.724623 11.328453 2.165072 9.361392 46 H 7.495616 4.041942 8.879665 2.146511 7.179635 47 H 10.709655 5.065159 13.184774 3.407462 10.753409 48 H 9.558029 5.899373 11.170694 3.408667 8.934420 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701870 5.033407 6.817914 6.267663 7.067097 34 H 7.053705 6.561814 8.284150 7.868374 8.649521 35 H 6.246472 4.652199 7.182046 5.841632 7.013043 36 H 7.700597 6.336343 8.755506 7.577658 8.706241 37 H 6.539031 5.498948 7.627074 6.752582 7.724373 38 H 6.922289 5.333573 7.787589 6.409728 7.568161 39 H 8.795600 7.042559 9.686063 8.119213 9.389379 40 H 11.140720 10.255924 12.380702 11.587600 12.590597 41 H 11.208393 9.504679 12.145442 10.585498 11.866441 42 H 9.152779 8.599627 10.284869 9.794228 10.582172 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590767 8.255454 10.319909 9.086210 10.091756 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387794 3.255223 0.000000 34 H 10.014068 2.600320 1.779291 0.000000 35 H 8.253188 3.058780 4.263555 4.742530 0.000000 36 H 9.983763 2.497023 4.715380 4.521860 1.776177 37 H 9.030402 2.473890 4.856456 4.871169 1.774211 38 H 8.739462 4.031682 2.596254 3.461022 3.486427 39 H 10.539925 4.317405 4.524857 4.582933 3.537711 40 H 13.949323 4.492493 6.144177 4.647854 6.435109 41 H 13.012474 5.803943 6.595761 6.117197 5.550278 42 H 11.860736 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653312 5.377851 5.923695 44 H 11.080809 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852203 7.031689 6.730773 46 H 4.595074 5.568997 4.604115 6.095495 3.760310 47 H 2.674790 8.952425 7.677635 9.100717 8.212693 48 H 2.674674 8.044441 6.794772 8.420526 6.039839 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164103 4.705044 2.406569 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394257 7.166108 4.506688 5.344253 4.655061 43 H 6.816028 5.599308 6.650625 8.332466 9.349282 44 H 7.244551 8.325997 3.662062 4.639128 7.108608 45 H 8.028983 6.785791 7.414419 9.288266 11.167944 46 H 5.482075 4.845230 4.479103 6.044149 9.511461 47 H 9.751578 8.559803 8.797356 10.735284 13.276249 48 H 7.808016 7.138901 6.533498 8.108727 11.938696 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281390 0.000000 45 H 11.638125 9.138421 2.245580 10.004276 0.000000 46 H 8.497697 8.099085 4.796307 7.574075 4.297090 47 H 13.190333 11.064144 4.696866 11.209052 2.451696 48 H 10.539279 10.243611 6.345035 9.119342 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631263128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2821 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2443 934. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000447 -0.000002910 -0.000001949 2 9 0.000000292 -0.000002229 -0.000000734 3 9 -0.000000145 0.000001184 -0.000000234 4 8 -0.000000195 0.000001381 0.000000565 5 7 -0.000000034 -0.000000941 0.000002635 6 7 0.000000091 -0.000000167 -0.000001255 7 7 -0.000000295 0.000000216 0.000003614 8 7 -0.000000238 -0.000001030 0.000004879 9 7 -0.000000399 0.000002427 0.000000067 10 6 -0.000000038 0.000000036 0.000000101 11 6 0.000000125 -0.000000363 -0.000001548 12 6 0.000000060 -0.000001249 0.000001214 13 6 -0.000000068 0.000000317 -0.000000037 14 6 0.000000029 0.000001002 -0.000002650 15 6 0.000000191 -0.000000992 -0.000001532 16 6 0.000000154 -0.000000784 -0.000000447 17 6 -0.000000185 0.000001775 0.000000362 18 6 0.000000236 -0.000001050 -0.000001334 19 6 0.000000097 -0.000000553 -0.000000461 20 6 -0.000000238 0.000002099 0.000000221 21 6 0.000000129 -0.000001971 0.000003536 22 6 0.000000393 -0.000002568 -0.000001718 23 6 -0.000000097 0.000000913 -0.000000157 24 6 0.000000113 -0.000000328 -0.000001055 25 6 -0.000000185 0.000000127 0.000004659 26 6 0.000000101 -0.000001161 -0.000001168 27 6 -0.000000148 0.000001205 -0.000000603 28 6 0.000000054 -0.000000513 -0.000000596 29 6 -0.000000445 0.000001935 -0.000000551 30 6 -0.000000281 0.000001061 -0.000000413 31 6 0.000000343 0.000002023 -0.000000469 32 1 0.000000270 -0.000001283 -0.000002006 33 1 0.000000072 -0.000001417 0.000001338 34 1 0.000000238 -0.000002380 0.000000791 35 1 -0.000000091 0.000001932 -0.000002265 36 1 -0.000000008 0.000001443 -0.000002708 37 1 0.000000136 0.000000680 -0.000003818 38 1 -0.000000245 0.000001386 0.000001677 39 1 -0.000000353 0.000002682 0.000000601 40 1 0.000000207 -0.000001467 -0.000000795 41 1 -0.000000402 0.000003224 0.000000480 42 1 0.000000142 -0.000002895 0.000003154 43 1 0.000000498 -0.000003487 -0.000001841 44 1 -0.000000449 0.000001050 0.000005634 45 1 0.000000363 -0.000002336 -0.000001452 46 1 -0.000000156 0.000001865 -0.000000620 47 1 0.000000230 -0.000001061 -0.000000948 48 1 -0.000000314 0.000003172 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000044 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 77 DE= 1.46D-11 DEPred=-5.24D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00058 0.00168 0.00281 0.00310 0.00500 Eigenvalues --- 0.00536 0.01021 0.01223 0.01449 0.01508 Eigenvalues --- 0.01810 0.01874 0.01908 0.01996 0.02068 Eigenvalues --- 0.02099 0.02139 0.02164 0.02168 0.02180 Eigenvalues --- 0.02196 0.02207 0.02213 0.02226 0.02240 Eigenvalues --- 0.02265 0.02270 0.02279 0.02315 0.02473 Eigenvalues --- 0.02519 0.02911 0.03375 0.03929 0.04594 Eigenvalues --- 0.04883 0.05052 0.05397 0.05601 0.05677 Eigenvalues --- 0.05767 0.05806 0.06003 0.06644 0.07123 Eigenvalues --- 0.07433 0.08394 0.08907 0.09315 0.12302 Eigenvalues --- 0.13165 0.14370 0.14668 0.15199 0.15416 Eigenvalues --- 0.15957 0.15984 0.16005 0.16011 0.16024 Eigenvalues --- 0.16038 0.16079 0.16192 0.16330 0.16777 Eigenvalues --- 0.18653 0.19059 0.20026 0.21365 0.21683 Eigenvalues --- 0.21965 0.22435 0.22718 0.23411 0.23438 Eigenvalues --- 0.24068 0.24363 0.24571 0.24738 0.24981 Eigenvalues --- 0.25176 0.25563 0.25959 0.26881 0.27325 Eigenvalues --- 0.27975 0.28538 0.29871 0.30326 0.31375 Eigenvalues --- 0.32709 0.33044 0.33886 0.34421 0.34452 Eigenvalues --- 0.34496 0.34580 0.34780 0.35110 0.35248 Eigenvalues --- 0.35346 0.35411 0.35442 0.35503 0.35580 Eigenvalues --- 0.35687 0.35750 0.35866 0.36069 0.36309 Eigenvalues --- 0.37295 0.41151 0.41970 0.42588 0.42779 Eigenvalues --- 0.43376 0.43936 0.44442 0.45464 0.46173 Eigenvalues --- 0.46329 0.46601 0.47366 0.47700 0.47808 Eigenvalues --- 0.48277 0.49280 0.49519 0.51669 0.52272 Eigenvalues --- 0.53348 0.54632 0.55664 0.57141 0.61154 Eigenvalues --- 0.63842 0.64855 1.26913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.59351893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61561 0.38439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 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0.00000 1.92677 A55 2.14386 0.00000 -0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 -0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 -0.00000 0.00000 0.00000 2.11046 A73 2.07377 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0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D87 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12426 -0.00000 -0.00000 -0.00000 -0.00001 -3.12427 D90 0.01751 -0.00000 -0.00000 -0.00000 -0.00001 0.01750 D91 0.01571 -0.00000 -0.00001 -0.00000 -0.00001 0.01570 D92 -3.12570 -0.00000 -0.00001 -0.00000 -0.00001 -3.12571 D93 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.762990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699184 2.560505 2 9 0 -3.564200 -1.141154 1.726110 3 9 0 -6.997825 -1.095858 -1.446833 4 8 0 -0.865138 0.299119 -1.248615 5 7 0 -2.138693 2.031010 0.744917 6 7 0 1.551833 -1.018682 0.226070 7 7 0 -1.836916 2.740402 -0.362806 8 7 0 -3.519370 3.728112 0.763327 9 7 0 8.662048 0.908745 -1.677666 10 6 0 -1.555353 -0.206450 -0.134778 11 6 0 -0.883253 -1.559369 0.254221 12 6 0 -1.436228 0.798076 1.034087 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800255 -2.502895 -0.946786 15 6 0 0.480490 -1.380391 0.864373 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507678 -0.230931 -1.770222 18 6 0 2.651608 -0.963620 1.052152 19 6 0 -5.296486 -1.126424 0.164175 20 6 0 -4.838471 -0.441979 -2.116407 21 6 0 -3.143259 2.630355 1.400143 22 6 0 2.402605 -1.301804 2.359310 23 6 0 -5.711750 -0.886718 -1.136795 24 6 0 3.948695 -0.565168 0.487647 25 6 0 -2.694775 3.745803 -0.308691 26 6 0 5.109995 -0.509758 1.272898 27 6 0 4.036740 -0.229602 -0.871146 28 6 0 6.322514 -0.131747 0.722090 29 6 0 5.244386 0.149896 -1.433839 30 6 0 6.396705 0.200960 -0.638272 31 6 0 7.645479 0.591158 -1.211235 32 1 0 -1.524009 -2.012518 1.016862 33 1 0 -0.379413 1.029943 1.189504 34 1 0 -1.852710 0.390270 1.955069 35 1 0 -0.145843 -2.084437 -1.712904 36 1 0 -1.791224 -2.664015 -1.378816 37 1 0 -0.399236 -3.470713 -0.635011 38 1 0 -1.068414 1.252718 -1.303725 39 1 0 -2.801789 0.108842 -2.519675 40 1 0 -5.983361 -1.475488 0.925888 41 1 0 -5.196849 -0.267880 -3.124662 42 1 0 -3.555736 2.243173 2.321530 43 1 0 3.085089 -1.341499 3.196198 44 1 0 -2.716526 4.514522 -1.069076 45 1 0 5.073530 -0.764523 2.326814 46 1 0 3.139936 -0.270938 -1.478783 47 1 0 7.214230 -0.092704 1.338443 48 1 0 5.301370 0.407491 -2.486108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055900 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122987 4.815580 7 N 5.912187 4.734295 6.521272 2.772882 1.349577 8 N 7.136040 4.963739 6.344695 4.780257 2.187867 9 N 9.345861 12.855696 15.789343 9.556308 11.125844 10 C 3.848758 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653909 2.961042 6.377563 2.405376 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906574 14 C 3.918421 4.078983 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254758 9.968649 4.388114 5.657666 19 C 6.530300 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937850 3.808900 6.070224 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124278 5.859804 23 C 7.489973 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636042 11.128797 5.189854 6.622886 25 C 7.053710 5.364574 6.576723 4.013808 2.088021 26 C 4.698070 8.708944 12.423355 6.535635 7.699204 27 C 4.973003 8.083994 11.083476 4.944739 6.771854 28 C 6.072587 9.988697 13.530158 7.465365 8.733274 29 C 6.289890 9.446865 12.305438 6.114153 7.924356 30 C 6.761257 10.325270 13.481429 7.288109 8.838287 31 C 8.185533 11.716902 14.742044 8.515708 10.081157 32 H 2.767225 2.329096 6.072291 3.303053 4.099014 33 H 3.256692 3.891590 7.434560 2.591227 2.072404 34 H 3.393030 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939814 6.928040 2.532644 5.191266 36 H 4.786753 3.886273 5.438054 3.107209 5.164711 37 H 3.830550 4.584619 7.059771 3.847754 5.932864 38 H 5.192009 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441587 42 H 5.843705 3.436315 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168654 6.683599 44 H 7.988056 6.365397 7.067431 4.607548 3.129264 45 H 4.428413 8.666780 12.651790 7.013046 7.895161 46 H 4.905289 7.481580 10.171317 4.051982 6.173146 47 H 6.770903 10.836239 14.517114 8.492502 9.609350 48 H 7.114109 9.936770 12.434240 6.290386 8.272235 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966908 2.252643 0.000000 9 N 7.608833 10.738346 12.739475 0.000000 10 C 3.231801 2.969042 4.488289 10.393241 0.000000 11 C 2.494550 4.447271 5.930072 10.046718 1.559945 12 C 3.589152 2.425797 3.605261 10.456627 1.545803 13 C 4.670001 3.409157 4.386777 11.831910 1.533403 14 C 3.018411 5.376603 7.010244 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296379 4.661411 12.931014 2.574526 17 C 5.495852 3.687965 4.700323 12.223325 2.546930 18 C 1.376571 5.989051 7.757367 6.861709 4.436285 19 C 6.849446 5.215235 5.204195 14.225856 3.864169 20 C 6.830503 4.712960 5.236655 13.575013 3.842030 21 C 6.061172 2.196960 1.323656 12.320800 3.595120 22 C 2.314019 6.459325 7.932024 7.769449 4.804759 23 C 7.391513 5.363711 5.451023 14.495597 4.329254 24 C 2.453373 6.717392 8.618599 5.392282 5.550732 25 C 6.404683 1.322755 1.352588 11.785602 4.116895 26 C 3.743710 7.842107 9.627312 4.830638 6.819121 27 C 2.828656 6.601452 8.685033 4.831127 5.640415 28 C 4.877713 8.717943 10.571797 3.509255 7.924682 29 C 4.213765 7.615948 9.717746 3.509376 6.931882 30 C 5.070246 8.620740 10.617619 2.590961 7.978390 31 C 6.464514 9.759861 11.764065 1.162684 9.297862 32 H 3.327743 4.958996 6.082810 10.933894 2.142228 33 H 2.975699 2.731236 4.161859 9.485957 2.159913 34 H 4.070073 3.300896 3.916529 11.136683 2.193617 35 H 2.788827 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499280 6.959494 11.051010 2.764578 37 H 3.249706 6.381142 7.969547 10.117987 3.498893 38 H 3.790149 1.920709 4.050613 9.743718 1.932024 39 H 5.269198 3.536689 4.938840 11.522516 2.709380 40 H 7.581396 6.052063 5.759786 15.064895 4.726809 41 H 7.572043 5.288361 5.822230 13.983822 4.712078 42 H 6.412325 3.226026 2.152757 12.924726 4.004452 43 H 3.358086 7.318098 8.674024 7.740842 5.823868 44 H 7.107224 2.102387 2.149581 11.951735 4.950637 45 H 4.108536 8.202001 9.821721 5.631443 7.093164 46 H 2.446981 5.923058 8.084912 5.650216 4.884285 47 H 5.844446 9.635558 11.407873 3.492276 8.893194 48 H 4.842407 7.804230 9.969494 3.492706 7.274635 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431822 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581615 7.045901 5.325872 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679857 8.326087 6.620472 4.728341 27 C 5.219297 5.885526 7.081148 5.345102 4.121075 28 C 7.360712 7.820486 9.434407 7.690341 5.975668 29 C 6.581724 7.151321 8.351151 6.619079 5.506202 30 C 7.542751 8.031698 9.450562 7.694300 6.305570 31 C 8.916927 9.357440 10.751302 8.998529 7.715713 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744145 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920043 6.387466 5.616462 43 H 4.944737 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818344 8.580506 6.945484 4.859428 46 H 4.566115 5.329032 6.253306 4.559579 3.714017 47 H 8.300354 8.701526 10.409946 8.675441 6.872128 48 H 7.044679 7.611804 8.613088 6.933231 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286138 6.827754 4.503043 4.967806 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918061 7.797896 1.469647 9.267848 9.165727 25 C 4.878312 4.314081 7.253576 5.543564 5.039919 26 C 9.117093 9.143447 2.509658 10.483529 10.510183 27 C 8.136422 7.597802 2.481219 9.433201 8.964661 28 C 10.316844 10.141703 3.778426 11.674837 11.520456 29 C 9.457614 8.766802 3.760660 10.737440 10.123251 30 C 10.474952 9.978209 4.270776 11.795617 11.350218 31 C 11.821741 11.197375 5.699035 13.127692 12.559288 32 H 2.736695 3.857050 4.305486 3.967848 4.823860 33 H 4.135685 4.487296 3.630461 5.466153 5.742717 34 H 2.891524 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342256 4.126968 3.842812 37 H 4.526213 4.631124 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929592 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842301 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781834 7.101124 4.363322 5.343288 43 H 7.573201 8.328462 2.219827 8.915729 9.582051 44 H 5.764072 4.861775 7.957795 6.324348 5.492400 45 H 9.227902 9.524052 2.744105 10.599302 10.867107 46 H 7.388473 6.654120 2.669064 8.637382 8.005673 47 H 11.240167 11.164329 4.653813 12.608152 12.542950 48 H 9.807973 8.861118 4.628225 11.031384 10.182075 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831974 2.536957 9.801347 0.000000 25 C 2.089372 7.653747 5.590004 7.959542 0.000000 26 C 8.831347 3.022844 11.093191 1.402964 9.029156 27 C 8.055463 3.775694 9.774223 1.402382 7.837952 28 C 9.883816 4.406270 12.200367 2.424425 9.869620 29 C 9.194385 4.956927 11.009075 2.425332 8.787876 30 C 10.053258 5.215039 12.167426 2.801321 9.763685 31 C 11.286030 6.619654 13.438944 4.229598 10.848374 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200707 3.813806 6.125282 4.665780 3.870579 34 H 2.644133 4.597198 5.107104 6.059908 4.134403 35 H 6.395688 4.867240 5.722391 4.890382 6.516177 36 H 6.130331 5.780778 4.311367 6.390266 6.561047 37 H 6.992463 4.639012 5.928881 5.348556 7.579847 38 H 3.676107 5.656092 5.115235 5.628952 3.138568 39 H 4.673285 7.271872 3.372147 7.420734 4.257626 40 H 5.014882 8.509364 2.162193 9.983309 6.292921 41 H 5.752466 9.428396 2.144692 9.837588 5.504518 42 H 1.081204 6.933262 5.138543 8.219878 3.149161 43 H 7.602220 1.080621 9.816620 2.946991 8.460007 44 H 3.135160 8.472838 6.176516 8.523602 1.081474 45 H 8.938654 2.724623 11.328450 2.165072 9.361383 46 H 7.495615 4.041942 8.879667 2.146511 7.179635 47 H 10.709642 5.065158 13.184773 3.407462 10.753398 48 H 9.558024 5.899373 11.170696 3.408667 8.934416 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428278 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701862 5.033403 6.817905 6.267657 7.067090 34 H 7.053698 6.561810 8.284143 7.868370 8.649514 35 H 6.246475 4.652200 7.182049 5.841633 7.013045 36 H 7.700599 6.336344 8.755508 7.577660 8.706243 37 H 6.539036 5.498950 7.627079 6.752585 7.724378 38 H 6.922286 5.333573 7.787586 6.409726 7.568159 39 H 8.795601 7.042561 9.686063 8.119215 9.389380 40 H 11.140717 10.255924 12.380700 11.587600 12.590596 41 H 11.208393 9.504682 12.145442 10.585500 11.866442 42 H 9.152768 8.599622 10.284857 9.794221 10.582162 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590759 8.255452 10.319900 9.086206 10.091748 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387787 3.255223 0.000000 34 H 10.014061 2.600321 1.779291 0.000000 35 H 8.253191 3.058780 4.263553 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521861 1.776177 37 H 9.030408 2.473889 4.856455 4.871169 1.774211 38 H 8.739459 4.031682 2.596255 3.461022 3.486426 39 H 10.539926 4.317404 4.524857 4.582934 3.537711 40 H 13.949322 4.492493 6.144177 4.647853 6.435111 41 H 13.012476 5.803942 6.595761 6.117197 5.550280 42 H 11.860725 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653315 5.377851 5.923694 44 H 11.080800 6.955249 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852194 7.031681 6.730776 46 H 4.595074 5.568997 4.604113 6.095493 3.760310 47 H 2.674790 8.952426 7.677626 9.100708 8.212697 48 H 2.674674 8.044442 6.794768 8.420523 6.039840 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705044 2.406569 0.000000 40 H 4.929327 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344256 4.655063 43 H 6.816027 5.599306 6.650628 8.332468 9.349280 44 H 7.244551 8.325997 3.662062 4.639129 7.108608 45 H 8.028985 6.785797 7.414415 9.288265 11.167940 46 H 5.482075 4.845230 4.479105 6.044152 9.511462 47 H 9.751581 8.559809 8.797352 10.735284 13.276246 48 H 7.808017 7.138903 6.533497 8.108730 11.938696 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473607 7.597071 0.000000 44 H 5.766178 4.166474 9.281394 0.000000 45 H 11.638125 9.138408 2.245579 10.004267 0.000000 46 H 8.497700 8.099084 4.796307 7.574076 4.297090 47 H 13.190333 11.064129 4.696866 11.209041 2.451697 48 H 10.539283 10.243605 6.345035 9.119339 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631492712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2037 85. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2529 2081. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000445 -0.000002895 -0.000001950 2 9 0.000000294 -0.000002227 -0.000000734 3 9 -0.000000123 0.000001186 -0.000000229 4 8 -0.000000180 0.000001356 0.000000559 5 7 -0.000000031 -0.000001009 0.000002700 6 7 0.000000068 -0.000000199 -0.000001281 7 7 -0.000000224 0.000000284 0.000003496 8 7 -0.000000144 -0.000001110 0.000004825 9 7 -0.000000219 0.000002475 -0.000000017 10 6 -0.000000010 0.000000044 0.000000072 11 6 0.000000145 -0.000000380 -0.000001547 12 6 0.000000078 -0.000001295 0.000001203 13 6 -0.000000035 0.000000334 -0.000000017 14 6 0.000000033 0.000001012 -0.000002658 15 6 0.000000191 -0.000000982 -0.000001524 16 6 0.000000107 -0.000000806 -0.000000388 17 6 -0.000000224 0.000001782 0.000000299 18 6 0.000000190 -0.000001056 -0.000001323 19 6 0.000000094 -0.000000551 -0.000000481 20 6 -0.000000260 0.000002090 0.000000239 21 6 0.000000008 -0.000001839 0.000003539 22 6 0.000000384 -0.000002572 -0.000001683 23 6 -0.000000086 0.000000916 -0.000000167 24 6 0.000000096 -0.000000322 -0.000001065 25 6 -0.000000287 0.000000154 0.000004758 26 6 0.000000263 -0.000001145 -0.000001155 27 6 -0.000000061 0.000001267 -0.000000732 28 6 0.000000127 -0.000000406 -0.000001034 29 6 -0.000000044 0.000001980 -0.000000321 30 6 -0.000000016 0.000001147 -0.000000547 31 6 -0.000000540 0.000001754 -0.000000063 32 1 0.000000261 -0.000001282 -0.000001999 33 1 0.000000093 -0.000001411 0.000001338 34 1 0.000000226 -0.000002383 0.000000802 35 1 -0.000000094 0.000001931 -0.000002261 36 1 -0.000000015 0.000001443 -0.000002709 37 1 0.000000135 0.000000681 -0.000003814 38 1 -0.000000262 0.000001398 0.000001691 39 1 -0.000000339 0.000002689 0.000000600 40 1 0.000000212 -0.000001467 -0.000000798 41 1 -0.000000397 0.000003223 0.000000486 42 1 0.000000151 -0.000002909 0.000003147 43 1 0.000000501 -0.000003484 -0.000001829 44 1 -0.000000434 0.000001022 0.000005644 45 1 0.000000347 -0.000002374 -0.000001418 46 1 -0.000000194 0.000001879 -0.000000613 47 1 0.000000145 -0.000001107 -0.000000954 48 1 -0.000000374 0.000003163 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000029 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 78 DE= -6.00D-11 DEPred=-1.76D-12 R= 3.40D+01 Trust test= 3.40D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00174 0.00282 0.00309 0.00499 Eigenvalues --- 0.00537 0.01021 0.01224 0.01441 0.01506 Eigenvalues --- 0.01810 0.01871 0.01906 0.01992 0.02068 Eigenvalues --- 0.02101 0.02139 0.02164 0.02168 0.02180 Eigenvalues --- 0.02196 0.02207 0.02212 0.02227 0.02240 Eigenvalues --- 0.02265 0.02270 0.02279 0.02314 0.02472 Eigenvalues --- 0.02519 0.02913 0.03372 0.03925 0.04624 Eigenvalues --- 0.04882 0.05053 0.05381 0.05601 0.05674 Eigenvalues --- 0.05745 0.05812 0.06001 0.06644 0.07120 Eigenvalues --- 0.07395 0.08393 0.08910 0.09311 0.12294 Eigenvalues --- 0.13175 0.14409 0.14683 0.15081 0.15423 Eigenvalues --- 0.15956 0.15986 0.16005 0.16010 0.16024 Eigenvalues --- 0.16039 0.16072 0.16199 0.16342 0.16761 Eigenvalues --- 0.18655 0.18964 0.19997 0.21344 0.21633 Eigenvalues --- 0.21961 0.22432 0.22718 0.23415 0.23447 Eigenvalues --- 0.24068 0.24371 0.24562 0.24749 0.24981 Eigenvalues --- 0.25171 0.25571 0.25961 0.26867 0.27334 Eigenvalues --- 0.28011 0.28502 0.29889 0.30337 0.31359 Eigenvalues --- 0.32729 0.33078 0.33877 0.34419 0.34453 Eigenvalues --- 0.34496 0.34583 0.34781 0.35111 0.35242 Eigenvalues --- 0.35347 0.35412 0.35437 0.35503 0.35578 Eigenvalues --- 0.35687 0.35741 0.35860 0.36070 0.36308 Eigenvalues --- 0.37311 0.41137 0.41967 0.42585 0.42829 Eigenvalues --- 0.43390 0.43826 0.44462 0.45479 0.46232 Eigenvalues --- 0.46343 0.46600 0.47358 0.47704 0.47812 Eigenvalues --- 0.48265 0.49306 0.49515 0.51639 0.52290 Eigenvalues --- 0.53356 0.54627 0.55689 0.57153 0.61153 Eigenvalues --- 0.63822 0.64868 1.26890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.52802933D-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: 0.57647 0.42353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 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0.00000 -0.00000 1.92677 A55 2.14387 0.00000 -0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A70 2.10207 0.00000 -0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 0.00000 -0.00000 2.11046 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0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.112215D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699178 2.560507 2 9 0 -3.564201 -1.141155 1.726109 3 9 0 -6.997823 -1.095861 -1.446837 4 8 0 -0.865138 0.299121 -1.248613 5 7 0 -2.138696 2.031011 0.744919 6 7 0 1.551834 -1.018681 0.226071 7 7 0 -1.836918 2.740403 -0.362804 8 7 0 -3.519375 3.728111 0.763328 9 7 0 8.662050 0.908738 -1.677669 10 6 0 -1.555353 -0.206449 -0.134777 11 6 0 -0.883252 -1.559367 0.254223 12 6 0 -1.436230 0.798076 1.034089 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800254 -2.502894 -0.946785 15 6 0 0.480491 -1.380389 0.864375 16 6 0 -3.962136 -0.902177 0.458133 17 6 0 -3.507677 -0.230931 -1.770223 18 6 0 2.651609 -0.963617 1.052152 19 6 0 -5.296485 -1.126427 0.164172 20 6 0 -4.838469 -0.441979 -2.116408 21 6 0 -3.143264 2.630353 1.400143 22 6 0 2.402605 -1.301799 2.359311 23 6 0 -5.711749 -0.886720 -1.136797 24 6 0 3.948696 -0.565168 0.487646 25 6 0 -2.694778 3.745803 -0.308689 26 6 0 5.109996 -0.509760 1.272897 27 6 0 4.036741 -0.229601 -0.871147 28 6 0 6.322516 -0.131751 0.722088 29 6 0 5.244387 0.149894 -1.433840 30 6 0 6.396706 0.200957 -0.638274 31 6 0 7.645480 0.591152 -1.211238 32 1 0 -1.524008 -2.012517 1.016863 33 1 0 -0.379416 1.029945 1.189507 34 1 0 -1.852712 0.390270 1.955070 35 1 0 -0.145842 -2.084435 -1.712903 36 1 0 -1.791222 -2.664014 -1.378814 37 1 0 -0.399234 -3.470711 -0.635009 38 1 0 -1.068414 1.252720 -1.303722 39 1 0 -2.801787 0.108844 -2.519674 40 1 0 -5.983361 -1.475491 0.925884 41 1 0 -5.196847 -0.267880 -3.124664 42 1 0 -3.555742 2.243170 2.321530 43 1 0 3.085089 -1.341492 3.196200 44 1 0 -2.716529 4.514523 -1.069073 45 1 0 5.073532 -0.764526 2.326813 46 1 0 3.139936 -0.270935 -1.478783 47 1 0 7.214233 -0.092709 1.338441 48 1 0 5.301370 0.407490 -2.486109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055897 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122987 4.815583 7 N 5.912184 4.734296 6.521272 2.772882 1.349577 8 N 7.136037 4.963740 6.344693 4.780257 2.187867 9 N 9.345860 12.855698 15.789342 9.556309 11.125850 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653907 2.961042 6.377563 2.405375 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078981 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657668 19 C 6.530300 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937848 3.808900 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124276 5.859804 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636044 11.128797 5.189854 6.622890 25 C 7.053708 5.364575 6.576723 4.013808 2.088021 26 C 4.698070 8.708947 12.423355 6.535635 7.699209 27 C 4.973003 8.083995 11.083475 4.944739 6.771857 28 C 6.072587 9.988700 13.530158 7.465365 8.733279 29 C 6.289890 9.446867 12.305437 6.114153 7.924361 30 C 6.761257 10.325272 13.481429 7.288109 8.838293 31 C 8.185532 11.716904 14.742043 8.515709 10.081163 32 H 2.767226 2.329095 6.072291 3.303053 4.099013 33 H 3.256689 3.891590 7.434560 2.591227 2.072404 34 H 3.393029 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939813 6.928038 2.532645 5.191266 36 H 4.786754 3.886271 5.438053 3.107210 5.164711 37 H 3.830552 4.584618 7.059770 3.847754 5.932864 38 H 5.192006 4.597768 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843704 3.436315 6.098987 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168652 6.683598 44 H 7.988053 6.365397 7.067432 4.607548 3.129264 45 H 4.428413 8.666783 12.651792 7.013046 7.895166 46 H 4.905289 7.481581 10.171316 4.051982 6.173148 47 H 6.770903 10.836242 14.517114 8.492503 9.609356 48 H 7.114109 9.936772 12.434239 6.290387 8.272240 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966910 2.252643 0.000000 9 N 7.608833 10.738352 12.739484 0.000000 10 C 3.231802 2.969042 4.488288 10.393242 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589155 2.425797 3.605261 10.456632 1.545803 13 C 4.670002 3.409157 4.386776 11.831911 1.533403 14 C 3.018410 5.376604 7.010244 10.085069 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296380 4.661410 12.931015 2.574526 17 C 5.495852 3.687965 4.700322 12.223325 2.546930 18 C 1.376571 5.989052 7.757369 6.861709 4.436286 19 C 6.849447 5.215236 5.204195 14.225856 3.864169 20 C 6.830503 4.712960 5.236653 13.575012 3.842030 21 C 6.061175 2.196960 1.323656 12.320808 3.595120 22 C 2.314019 6.459324 7.932024 7.769449 4.804758 23 C 7.391513 5.363712 5.451022 14.495596 4.329254 24 C 2.453373 6.717394 8.618603 5.392281 5.550733 25 C 6.404685 1.322755 1.352588 11.785609 4.116895 26 C 3.743710 7.842110 9.627319 4.830638 6.819122 27 C 2.828656 6.601454 8.685037 4.831126 5.640415 28 C 4.877713 8.717948 10.571805 3.509255 7.924684 29 C 4.213765 7.615952 9.717752 3.509376 6.931883 30 C 5.070246 8.620745 10.617626 2.590961 7.978392 31 C 6.464514 9.759866 11.764073 1.162684 9.297863 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975702 2.731235 4.161859 9.485963 2.159913 34 H 4.070076 3.300896 3.916529 11.136689 2.193617 35 H 2.788826 5.287870 7.162271 9.302649 2.829140 36 H 4.056945 5.499281 6.959493 11.051008 2.764578 37 H 3.249704 6.381142 7.969546 10.117983 3.498893 38 H 3.790149 1.920710 4.050613 9.743721 1.932024 39 H 5.269198 3.536688 4.938838 11.522516 2.709380 40 H 7.581397 6.052063 5.759785 15.064896 4.726809 41 H 7.572042 5.288361 5.822228 13.983821 4.712078 42 H 6.412329 3.226026 2.152757 12.924734 4.004452 43 H 3.358086 7.318096 8.674024 7.740841 5.823867 44 H 7.107226 2.102387 2.149581 11.951742 4.950637 45 H 4.108536 8.202005 9.821727 5.631443 7.093165 46 H 2.446981 5.923060 8.084915 5.650215 4.884285 47 H 5.844446 9.635563 11.407881 3.492276 8.893196 48 H 4.842407 7.804234 9.969499 3.492706 7.274636 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486719 17 C 3.570816 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451328 5.905976 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744701 4.799854 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431823 22 C 3.910831 4.571909 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581618 7.045901 5.325871 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679861 8.326088 6.620470 4.728341 27 C 5.219297 5.885529 7.081148 5.345100 4.121075 28 C 7.360712 7.820490 9.434408 7.690339 5.975668 29 C 6.581724 7.151325 8.351151 6.619078 5.506202 30 C 7.542750 8.031703 9.450563 7.694299 6.305570 31 C 8.916927 9.357445 10.751303 8.998527 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746066 39 H 3.762740 3.868981 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920042 6.387465 5.616463 43 H 4.944738 5.449294 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818348 8.580507 6.945483 4.859428 46 H 4.566115 5.329034 6.253306 4.559578 3.714017 47 H 8.300353 8.701531 10.409947 8.675439 6.872128 48 H 7.044679 7.611808 8.613088 6.933230 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286136 6.827757 4.503042 4.967805 22 C 6.654631 7.289118 1.372965 8.007833 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797896 1.469648 9.267849 9.165727 25 C 4.878312 4.314081 7.253577 5.543564 5.039918 26 C 9.117095 9.143447 2.509658 10.483530 10.510183 27 C 8.136423 7.597801 2.481219 9.433201 8.964660 28 C 10.316845 10.141703 3.778426 11.674838 11.520455 29 C 9.457615 8.766801 3.760660 10.737440 10.123250 30 C 10.474953 9.978209 4.270776 11.795618 11.350217 31 C 11.821742 11.197375 5.699035 13.127692 12.559287 32 H 2.736695 3.857050 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123422 4.789277 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565098 4.988109 36 H 3.345342 3.003217 5.342256 4.126966 3.842811 37 H 4.526213 4.631124 4.294144 5.487935 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781832 7.101128 4.363320 5.343286 43 H 7.573202 8.328461 2.219827 8.915730 9.582051 44 H 5.764073 4.861775 7.957796 6.324348 5.492399 45 H 9.227904 9.524053 2.744105 10.599304 10.867107 46 H 7.388473 6.654119 2.669064 8.637382 8.005671 47 H 11.240169 11.164329 4.653813 12.608154 12.542950 48 H 9.807973 8.861117 4.628225 11.031384 10.182073 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831979 2.536957 9.801347 0.000000 25 C 2.089372 7.653746 5.590004 7.959545 0.000000 26 C 8.831354 3.022844 11.093191 1.402964 9.029160 27 C 8.055468 3.775694 9.774222 1.402382 7.837955 28 C 9.883823 4.406270 12.200367 2.424425 9.869626 29 C 9.194390 4.956927 11.009074 2.425332 8.787881 30 C 10.053265 5.215039 12.167426 2.801321 9.763690 31 C 11.286038 6.619654 13.438944 4.229598 10.848380 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813806 6.125282 4.665784 3.870578 34 H 2.644133 4.597199 5.107104 6.059912 4.134403 35 H 6.395687 4.867240 5.722390 4.890381 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561047 37 H 6.992463 4.639013 5.928880 5.348554 7.579847 38 H 3.676107 5.656090 5.115235 5.628953 3.138568 39 H 4.673284 7.271871 3.372147 7.420733 4.257625 40 H 5.014881 8.509366 2.162193 9.983310 6.292921 41 H 5.752464 9.428396 2.144692 9.837587 5.504517 42 H 1.081204 6.933263 5.138541 8.219883 3.149161 43 H 7.602220 1.080621 9.816621 2.946991 8.460005 44 H 3.135160 8.472836 6.176516 8.523605 1.081474 45 H 8.938660 2.724623 11.328452 2.165072 9.361388 46 H 7.495618 4.041942 8.879666 2.146511 7.179637 47 H 10.709650 5.065159 13.184774 3.407462 10.753404 48 H 9.558029 5.899373 11.170694 3.408667 8.934421 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701867 5.033407 6.817911 6.267662 7.067095 34 H 7.053703 6.561814 8.284148 7.868374 8.649519 35 H 6.246473 4.652199 7.182047 5.841632 7.013043 36 H 7.700597 6.336343 8.755507 7.577658 8.706241 37 H 6.539033 5.498948 7.627076 6.752582 7.724375 38 H 6.922287 5.333573 7.787587 6.409728 7.568161 39 H 8.795600 7.042560 9.686063 8.119214 9.389379 40 H 11.140719 10.255925 12.380701 11.587600 12.590597 41 H 11.208392 9.504680 12.145442 10.585498 11.866441 42 H 9.152775 8.599627 10.284865 9.794226 10.582169 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590763 8.255455 10.319905 9.086210 10.091754 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387793 3.255223 0.000000 34 H 10.014066 2.600320 1.779291 0.000000 35 H 8.253189 3.058780 4.263555 4.742530 0.000000 36 H 9.983764 2.497023 4.715380 4.521860 1.776177 37 H 9.030404 2.473890 4.856455 4.871169 1.774211 38 H 8.739461 4.031682 2.596255 3.461022 3.486427 39 H 10.539925 4.317405 4.524857 4.582933 3.537711 40 H 13.949323 4.492493 6.144177 4.647854 6.435110 41 H 13.012475 5.803943 6.595761 6.117197 5.550279 42 H 11.860733 4.892951 3.583635 2.543196 6.828779 43 H 6.630067 5.142330 4.653313 5.377851 5.923695 44 H 11.080807 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852199 7.031686 6.730774 46 H 4.595074 5.568997 4.604117 6.095496 3.760309 47 H 2.674790 8.952426 7.677632 9.100714 8.212695 48 H 2.674674 8.044441 6.794772 8.420527 6.039839 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164103 4.705044 2.406569 0.000000 40 H 4.929325 6.131864 6.047395 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394258 7.166108 4.506689 5.344254 4.655062 43 H 6.816028 5.599307 6.650626 8.332467 9.349282 44 H 7.244551 8.325997 3.662062 4.639129 7.108608 45 H 8.028984 6.785794 7.414416 9.288265 11.167943 46 H 5.482074 4.845229 4.479105 6.044151 9.511462 47 H 9.751579 8.559806 8.797354 10.735284 13.276248 48 H 7.808016 7.138901 6.533499 8.108728 11.938696 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281392 0.000000 45 H 11.638125 9.138416 2.245580 10.004271 0.000000 46 H 8.497698 8.099087 4.796307 7.574077 4.297090 47 H 13.190333 11.064138 4.696866 11.209047 2.451697 48 H 10.539280 10.243611 6.345035 9.119343 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631112793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 938. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000460 -0.000002902 -0.000001986 2 9 0.000000296 -0.000002224 -0.000000728 3 9 -0.000000146 0.000001185 -0.000000231 4 8 -0.000000203 0.000001371 0.000000566 5 7 -0.000000062 -0.000000914 0.000002645 6 7 0.000000025 -0.000000168 -0.000001302 7 7 -0.000000293 0.000000215 0.000003595 8 7 -0.000000237 -0.000001047 0.000004907 9 7 -0.000000226 0.000002483 -0.000000011 10 6 -0.000000037 0.000000028 0.000000108 11 6 0.000000142 -0.000000355 -0.000001550 12 6 0.000000059 -0.000001261 0.000001224 13 6 -0.000000068 0.000000318 -0.000000045 14 6 0.000000031 0.000001009 -0.000002655 15 6 0.000000170 -0.000001003 -0.000001507 16 6 0.000000157 -0.000000781 -0.000000453 17 6 -0.000000182 0.000001771 0.000000367 18 6 0.000000230 -0.000001065 -0.000001284 19 6 0.000000091 -0.000000552 -0.000000464 20 6 -0.000000238 0.000002097 0.000000223 21 6 0.000000128 -0.000001977 0.000003559 22 6 0.000000367 -0.000002589 -0.000001663 23 6 -0.000000095 0.000000915 -0.000000155 24 6 0.000000106 -0.000000322 -0.000001077 25 6 -0.000000164 0.000000117 0.000004637 26 6 0.000000272 -0.000001143 -0.000001131 27 6 -0.000000075 0.000001256 -0.000000749 28 6 0.000000117 -0.000000403 -0.000001023 29 6 -0.000000061 0.000001973 -0.000000326 30 6 -0.000000011 0.000001154 -0.000000543 31 6 -0.000000492 0.000001761 -0.000000087 32 1 0.000000270 -0.000001282 -0.000002006 33 1 0.000000071 -0.000001414 0.000001337 34 1 0.000000242 -0.000002373 0.000000783 35 1 -0.000000096 0.000001928 -0.000002260 36 1 -0.000000008 0.000001443 -0.000002708 37 1 0.000000137 0.000000677 -0.000003817 38 1 -0.000000241 0.000001393 0.000001672 39 1 -0.000000352 0.000002678 0.000000599 40 1 0.000000207 -0.000001464 -0.000000795 41 1 -0.000000403 0.000003222 0.000000477 42 1 0.000000148 -0.000002885 0.000003140 43 1 0.000000510 -0.000003485 -0.000001836 44 1 -0.000000452 0.000001054 0.000005629 45 1 0.000000339 -0.000002370 -0.000001422 46 1 -0.000000200 0.000001872 -0.000000614 47 1 0.000000146 -0.000001099 -0.000000946 48 1 -0.000000378 0.000003162 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001528 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 0.000000030 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 79 Trust test= 0.00D+00 RLast= 9.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00174 0.00279 0.00312 0.00501 Eigenvalues --- 0.00536 0.01022 0.01224 0.01444 0.01506 Eigenvalues --- 0.01809 0.01872 0.01905 0.01993 0.02067 Eigenvalues --- 0.02099 0.02139 0.02164 0.02169 0.02180 Eigenvalues --- 0.02196 0.02207 0.02212 0.02226 0.02240 Eigenvalues --- 0.02265 0.02270 0.02279 0.02316 0.02473 Eigenvalues --- 0.02519 0.02913 0.03379 0.03928 0.04631 Eigenvalues --- 0.04886 0.05055 0.05389 0.05601 0.05677 Eigenvalues --- 0.05756 0.05811 0.06014 0.06640 0.07122 Eigenvalues --- 0.07407 0.08394 0.08909 0.09314 0.12296 Eigenvalues --- 0.13148 0.14385 0.14649 0.15158 0.15416 Eigenvalues --- 0.15955 0.15980 0.16004 0.16012 0.16024 Eigenvalues --- 0.16039 0.16080 0.16198 0.16333 0.16777 Eigenvalues --- 0.18661 0.19038 0.20006 0.21342 0.21642 Eigenvalues --- 0.21962 0.22432 0.22713 0.23413 0.23439 Eigenvalues --- 0.24072 0.24374 0.24560 0.24744 0.24981 Eigenvalues --- 0.25174 0.25574 0.25962 0.26883 0.27340 Eigenvalues --- 0.27992 0.28542 0.29897 0.30350 0.31383 Eigenvalues --- 0.32739 0.33068 0.33889 0.34419 0.34453 Eigenvalues --- 0.34496 0.34584 0.34779 0.35113 0.35244 Eigenvalues --- 0.35353 0.35413 0.35434 0.35503 0.35581 Eigenvalues --- 0.35693 0.35758 0.35865 0.36074 0.36312 Eigenvalues --- 0.37320 0.41111 0.41963 0.42585 0.42845 Eigenvalues --- 0.43401 0.43826 0.44473 0.45488 0.46205 Eigenvalues --- 0.46368 0.46607 0.47357 0.47708 0.47814 Eigenvalues --- 0.48311 0.49314 0.49535 0.51737 0.52294 Eigenvalues --- 0.53347 0.54634 0.55684 0.57155 0.61170 Eigenvalues --- 0.63847 0.64863 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.23323287D-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= 6.12729468D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.061374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699221 2.560504 2 9 0 -3.564196 -1.141128 1.726123 3 9 0 -6.997833 -1.095848 -1.446807 4 8 0 -0.865138 0.299092 -1.248631 5 7 0 -2.138670 2.031012 0.744891 6 7 0 1.551827 -1.018687 0.226076 7 7 0 -1.836895 2.740389 -0.362842 8 7 0 -3.519333 3.728126 0.763293 9 7 0 8.662024 0.908814 -1.677647 10 6 0 -1.555350 -0.206461 -0.134785 11 6 0 -0.883257 -1.559380 0.254225 12 6 0 -1.436213 0.798075 1.034070 13 6 0 -3.029950 -0.451157 -0.476842 14 6 0 -0.800265 -2.502917 -0.946775 15 6 0 0.480486 -1.380407 0.864377 16 6 0 -3.962136 -0.902163 0.458146 17 6 0 -3.507683 -0.230949 -1.770221 18 6 0 2.651604 -0.963635 1.052156 19 6 0 -5.296488 -1.126406 0.164194 20 6 0 -4.838478 -0.441991 -2.116397 21 6 0 -3.143226 2.630372 1.400118 22 6 0 2.402604 -1.301838 2.359310 23 6 0 -5.711756 -0.886713 -1.136776 24 6 0 3.948688 -0.565170 0.487653 25 6 0 -2.694745 3.745798 -0.308732 26 6 0 5.109999 -0.509813 1.272891 27 6 0 4.036718 -0.229536 -0.871124 28 6 0 6.322514 -0.131784 0.722086 29 6 0 5.244359 0.149980 -1.433813 30 6 0 6.396689 0.200994 -0.638259 31 6 0 7.645458 0.591210 -1.211219 32 1 0 -1.524017 -2.012521 1.016868 33 1 0 -0.379395 1.029937 1.189479 34 1 0 -1.852693 0.390281 1.955057 35 1 0 -0.145848 -2.084467 -1.712895 36 1 0 -1.791234 -2.664033 -1.378805 37 1 0 -0.399252 -3.470735 -0.634992 38 1 0 -1.068408 1.252692 -1.303749 39 1 0 -2.801793 0.108811 -2.519680 40 1 0 -5.983362 -1.475455 0.925915 41 1 0 -5.196859 -0.267903 -3.124654 42 1 0 -3.555701 2.243203 2.321512 43 1 0 3.085089 -1.341540 3.196197 44 1 0 -2.716496 4.514509 -1.069124 45 1 0 5.073547 -0.764635 2.326794 46 1 0 3.139904 -0.270833 -1.478750 47 1 0 7.214239 -0.092781 1.338429 48 1 0 5.301331 0.407628 -2.486070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595136 4.267119 6.292462 0.000000 5 N 5.055924 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332806 8.712129 3.122983 4.815559 7 N 5.912213 4.734292 6.521271 2.772881 1.349577 8 N 7.136064 4.963737 6.344701 4.780258 2.187867 9 N 9.345860 12.855674 15.789335 9.556288 11.125782 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369500 4.135282 2.417631 2.906575 14 C 3.918410 4.078991 6.374930 2.818967 5.020914 15 C 1.746932 4.142380 7.832484 3.015994 4.302561 16 C 5.222129 1.350269 3.589125 3.734634 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254750 9.968648 4.388117 5.657654 19 C 6.530299 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133963 4.646685 21 C 5.937873 3.808899 6.070230 4.200050 1.340778 22 C 1.710429 6.002454 10.143825 5.124290 5.859813 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636030 11.128795 5.189851 6.622859 25 C 7.053737 5.364571 6.576725 4.013808 2.088021 26 C 4.698072 8.708940 12.423357 6.535646 7.699207 27 C 4.973002 8.083970 11.083466 4.944709 6.771780 28 C 6.072588 9.988688 13.530158 7.465368 8.733261 29 C 6.289889 9.446840 12.305427 6.114122 7.924277 30 C 6.761257 10.325252 13.481424 7.288094 8.838237 31 C 8.185532 11.716881 14.742037 8.515690 10.081099 32 H 2.767223 2.329098 6.072285 3.303053 4.099015 33 H 3.256721 3.891589 7.434560 2.591227 2.072404 34 H 3.393049 2.308001 6.344583 3.353684 2.058709 35 H 4.383495 4.939821 6.928050 2.532642 5.191265 36 H 4.786744 3.886285 5.438062 3.107202 5.164712 37 H 3.830531 4.584626 7.059774 3.847752 5.932864 38 H 5.192030 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933694 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754445 5.441590 42 H 5.843724 3.436315 6.098997 4.874897 2.130430 43 H 2.445228 6.812802 11.103296 6.168668 6.683612 44 H 7.988083 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666784 12.651798 7.013071 7.895197 46 H 4.905286 7.481549 10.171303 4.051930 6.173040 47 H 6.770905 10.836235 14.517117 8.492513 9.609355 48 H 7.114108 9.936739 12.434225 6.290340 8.272129 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966886 2.252643 0.000000 9 N 7.608832 10.738281 12.739394 0.000000 10 C 3.231793 2.969041 4.488290 10.393219 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589131 2.425797 3.605261 10.456580 1.545803 13 C 4.669996 3.409156 4.386780 11.831894 1.533403 14 C 3.018419 5.376601 7.010246 10.085087 2.550135 15 C 1.298477 4.884391 6.488904 8.867919 2.553645 16 C 5.520075 4.296377 4.661412 12.930996 2.574526 17 C 5.495851 3.687966 4.700330 12.223313 2.546930 18 C 1.376571 5.989043 7.757353 6.861708 4.436283 19 C 6.849442 5.215233 5.204198 14.225841 3.864169 20 C 6.830502 4.712961 5.236663 13.575004 3.842029 21 C 6.061150 2.196959 1.323656 12.320728 3.595121 22 C 2.314019 6.459339 7.932032 7.769449 4.804764 23 C 7.391511 5.363711 5.451029 14.495586 4.329254 24 C 2.453373 6.717368 8.618567 5.392281 5.550724 25 C 6.404664 1.322755 1.352588 11.785526 4.116895 26 C 3.743709 7.842115 9.627314 4.830638 6.819124 27 C 2.828655 6.601374 8.684947 4.831126 5.640385 28 C 4.877712 8.717936 10.571781 3.509255 7.924680 29 C 4.213764 7.615863 9.717649 3.509376 6.931852 30 C 5.070245 8.620690 10.617557 2.590961 7.978373 31 C 6.464513 9.759802 11.763992 1.162684 9.297842 32 H 3.327743 4.958996 6.082812 10.933894 2.142228 33 H 2.975672 2.731237 4.161859 9.485902 2.159913 34 H 4.070052 3.300896 3.916529 11.136637 2.193617 35 H 2.788835 5.287866 7.162273 9.302666 2.829140 36 H 4.056952 5.499277 6.959498 11.051024 2.764578 37 H 3.249721 6.381140 7.969548 10.118019 3.498893 38 H 3.790140 1.920709 4.050614 9.743683 1.932024 39 H 5.269197 3.536691 4.938848 11.522506 2.709380 40 H 7.581391 6.052060 5.759786 15.064880 4.726809 41 H 7.572043 5.288363 5.822239 13.983817 4.712078 42 H 6.412303 3.226026 2.152757 12.924653 4.004454 43 H 3.358086 7.318117 8.674037 7.740843 5.823875 44 H 7.107207 2.102387 2.149581 11.951655 4.950637 45 H 4.108536 8.202045 9.821763 5.631443 7.093180 46 H 2.446979 5.922942 8.084793 5.650215 4.884240 47 H 5.844445 9.635570 11.407878 3.492275 8.893198 48 H 4.842406 7.804111 9.969362 3.492706 7.274594 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812302 4.486717 17 C 3.570815 3.635096 1.396262 3.629051 4.916080 18 C 3.672445 4.451314 5.905973 4.275571 2.218719 19 C 4.435333 4.400231 2.450323 4.831673 5.824792 20 C 4.744700 4.799856 2.441106 4.682157 6.169037 21 C 4.896382 2.530849 3.609935 6.111303 5.431819 22 C 3.910831 4.571916 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526271 24 C 4.938688 5.581591 7.045894 5.325880 3.582591 25 C 5.634121 3.475066 4.213675 6.560685 6.142984 26 C 6.169149 6.679857 8.326090 6.620468 4.728341 27 C 5.219296 5.885467 7.081127 5.345127 4.121074 28 C 7.360711 7.820474 9.434406 7.690341 5.975667 29 C 6.581722 7.151260 8.351129 6.619105 5.506201 30 C 7.542750 8.031659 9.450549 7.694314 6.305569 31 C 8.916925 9.357396 10.751287 8.998544 7.715711 32 H 1.094319 2.812020 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829856 4.230701 3.125483 35 H 2.165421 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782053 3.746071 39 H 3.762737 3.868983 2.130447 3.647090 4.943983 40 H 5.144830 5.084998 3.426304 5.605992 6.464840 41 H 5.629555 5.707342 3.426366 5.391520 7.027252 42 H 5.086774 2.870215 3.920048 6.387471 5.616458 43 H 4.944738 5.449304 7.188720 5.797326 3.496120 44 H 6.481061 4.458074 5.010678 7.275381 6.979194 45 H 6.356940 6.818370 8.580519 6.945469 4.859429 46 H 4.566113 5.328947 6.253274 4.559619 3.714015 47 H 8.300353 8.701527 10.409949 8.675436 6.872128 48 H 7.044677 7.611723 8.613057 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814650 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746562 4.286144 6.827739 4.503046 4.967814 22 C 6.654628 7.289123 1.372965 8.007829 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918053 7.797894 1.469648 9.267842 9.165726 25 C 4.878311 4.314085 7.253566 5.543563 5.039923 26 C 9.117093 9.143453 2.509658 10.483529 10.510189 27 C 8.136402 7.597786 2.481219 9.433186 8.964650 28 C 10.316839 10.141706 3.778426 11.674833 11.520458 29 C 9.457593 8.766785 3.760660 10.737423 10.123239 30 C 10.474938 9.978201 4.270776 11.795606 11.350212 31 C 11.821725 11.197365 5.699034 13.127678 12.559280 32 H 2.736693 3.857044 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630447 5.466153 5.742718 34 H 2.891523 4.123423 4.789260 4.167404 5.117063 35 H 4.547012 3.839368 4.089928 5.565109 4.988118 36 H 3.345354 3.003215 5.342259 4.126979 3.842813 37 H 4.526218 4.631123 4.294152 5.487941 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842301 2.165449 8.917856 3.400511 1.084124 42 H 3.678404 4.781842 7.101106 4.363328 5.343297 43 H 7.573200 8.328467 2.219827 8.915726 9.582054 44 H 5.764071 4.861778 7.957788 6.324346 5.492403 45 H 9.227910 9.524067 2.744105 10.599309 10.867120 46 H 7.388445 6.654093 2.669063 8.637360 8.005653 47 H 11.240167 11.164336 4.653813 12.608152 12.542957 48 H 9.807945 8.861092 4.628225 11.031362 10.182055 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040145 8.845213 0.000000 24 C 7.831943 2.536957 9.801344 0.000000 25 C 2.089372 7.653760 5.590006 7.959515 0.000000 26 C 8.831346 3.022846 11.093193 1.402964 9.029163 27 C 8.055384 3.775694 9.774211 1.402382 7.837867 28 C 9.883799 4.406271 12.200367 2.424425 9.869609 29 C 9.194297 4.956927 11.009062 2.425332 8.787781 30 C 10.053201 5.215040 12.167419 2.801321 9.763627 31 C 11.285963 6.619655 13.438935 4.229597 10.848304 32 H 4.932055 4.210175 4.841775 5.685542 6.023790 33 H 3.200707 3.813817 6.125282 4.665750 3.870579 34 H 2.644133 4.597199 5.107105 6.059883 4.134403 35 H 6.395689 4.867234 5.722400 4.890388 6.516176 36 H 6.130336 5.780774 4.311374 6.390273 6.561046 37 H 6.992465 4.639004 5.928884 5.348571 7.579847 38 H 3.676108 5.656107 5.115234 5.628942 3.138568 39 H 4.673292 7.271879 3.372147 7.420734 4.257632 40 H 5.014883 8.509359 2.162193 9.983301 6.292919 41 H 5.752474 9.428399 2.144692 9.837589 5.504524 42 H 1.081204 6.933263 5.138551 8.219844 3.149161 43 H 7.602230 1.080621 9.816619 2.946992 8.460024 44 H 3.135160 8.472853 6.176517 8.523577 1.081474 45 H 8.938689 2.724625 11.328459 2.165072 9.361430 46 H 7.495505 4.041941 8.879648 2.146510 7.179513 47 H 10.709643 5.065160 13.184776 3.407462 10.753409 48 H 9.557908 5.899373 11.170677 3.408667 8.934283 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516193 8.389081 33 H 5.701862 5.033330 6.817891 6.267583 7.067043 34 H 7.053694 6.561755 8.284128 7.868312 8.649475 35 H 6.246470 4.652226 7.182048 5.841659 7.013057 36 H 7.700595 6.336366 8.755509 7.577682 8.706255 37 H 6.539031 5.498996 7.627083 6.752632 7.724404 38 H 6.922298 5.333523 7.787587 6.409674 7.568132 39 H 8.795610 7.042546 9.686068 8.119198 9.389373 40 H 11.140715 10.255909 12.380694 11.587583 12.590584 41 H 11.208401 9.504673 12.145447 10.585491 11.866440 42 H 9.152762 8.599545 10.284836 9.794136 10.582104 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590770 8.255366 10.319892 9.086106 10.091690 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387735 3.255227 0.000000 34 H 10.014018 2.600324 1.779291 0.000000 35 H 8.253204 3.058780 4.263547 4.742528 0.000000 36 H 9.983779 2.497023 4.715377 4.521864 1.776177 37 H 9.030437 2.473889 4.856453 4.871169 1.774211 38 H 8.739427 4.031682 2.596256 3.461022 3.486424 39 H 10.539917 4.317399 4.524858 4.582935 3.537713 40 H 13.949308 4.492491 6.144176 4.647853 6.435121 41 H 13.012472 5.803935 6.595762 6.117199 5.550287 42 H 11.860659 4.892956 3.583634 2.543196 6.828783 43 H 6.630068 5.142329 4.653329 5.377855 5.923688 44 H 11.080729 6.955249 4.765036 5.186625 7.111200 45 H 4.579365 6.841124 5.852226 7.031701 6.730760 46 H 4.595074 5.568999 4.604011 6.095419 3.760354 47 H 2.674790 8.952425 7.677628 9.100705 8.212690 48 H 2.674674 8.044444 6.794673 8.420450 6.039876 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164094 4.705040 2.406570 0.000000 40 H 4.929340 6.131872 6.047393 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394268 7.166113 4.506690 5.344263 4.655068 43 H 6.816022 5.599296 6.650646 8.332476 9.349274 44 H 7.244548 8.325996 3.662061 4.639134 7.108605 45 H 8.028972 6.785771 7.414450 9.288283 11.167944 46 H 5.482109 4.845299 4.479023 6.044124 9.511442 47 H 9.751576 8.559802 8.797366 10.735295 13.276243 48 H 7.808048 7.138966 6.533421 8.108702 11.938675 41 42 43 44 45 41 H 0.000000 42 H 6.217699 0.000000 43 H 10.473610 7.597075 0.000000 44 H 5.766183 4.166474 9.281415 0.000000 45 H 11.638139 9.138437 2.245583 10.004319 0.000000 46 H 8.497684 8.098981 4.796306 7.573950 4.297090 47 H 13.190342 11.064126 4.696869 11.209056 2.451697 48 H 10.539266 10.243495 6.345035 9.119197 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638647984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1667 1509. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2425 669. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000429 -0.000002908 -0.000001882 2 9 0.000000289 -0.000002230 -0.000000741 3 9 -0.000000125 0.000001186 -0.000000235 4 8 -0.000000103 0.000001346 0.000000544 5 7 -0.000000037 -0.000001128 0.000002829 6 7 0.000000171 -0.000000207 -0.000001270 7 7 -0.000000151 0.000000405 0.000003333 8 7 -0.000000008 -0.000001202 0.000004742 9 7 -0.000000269 0.000002443 0.000000004 10 6 -0.000000015 0.000000049 0.000000046 11 6 0.000000133 -0.000000369 -0.000001543 12 6 0.000000132 -0.000001409 0.000001196 13 6 0.000000025 0.000000345 0.000000040 14 6 0.000000043 0.000001051 -0.000002659 15 6 0.000000228 -0.000000981 -0.000001553 16 6 0.000000039 -0.000000832 -0.000000317 17 6 -0.000000276 0.000001800 0.000000205 18 6 0.000000162 -0.000001040 -0.000001404 19 6 0.000000064 -0.000000555 -0.000000524 20 6 -0.000000287 0.000002090 0.000000241 21 6 -0.000000142 -0.000001657 0.000003509 22 6 0.000000405 -0.000002547 -0.000001737 23 6 -0.000000047 0.000000911 -0.000000119 24 6 0.000000026 -0.000000325 -0.000001053 25 6 -0.000000435 0.000000202 0.000004884 26 6 0.000000210 -0.000001166 -0.000001110 27 6 -0.000000106 0.000001245 -0.000000657 28 6 0.000000116 -0.000000420 -0.000000876 29 6 -0.000000216 0.000001947 -0.000000430 30 6 -0.000000070 0.000001120 -0.000000511 31 6 -0.000000233 0.000001865 -0.000000208 32 1 0.000000250 -0.000001278 -0.000001993 33 1 0.000000123 -0.000001404 0.000001346 34 1 0.000000220 -0.000002380 0.000000808 35 1 -0.000000099 0.000001919 -0.000002262 36 1 -0.000000028 0.000001439 -0.000002715 37 1 0.000000136 0.000000678 -0.000003811 38 1 -0.000000287 0.000001408 0.000001717 39 1 -0.000000338 0.000002697 0.000000591 40 1 0.000000219 -0.000001468 -0.000000800 41 1 -0.000000386 0.000003227 0.000000489 42 1 0.000000171 -0.000002942 0.000003153 43 1 0.000000501 -0.000003484 -0.000001808 44 1 -0.000000412 0.000000985 0.000005663 45 1 0.000000344 -0.000002354 -0.000001433 46 1 -0.000000171 0.000001864 -0.000000630 47 1 0.000000172 -0.000001097 -0.000000928 48 1 -0.000000366 0.000003159 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001528 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 0.000000030 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 80 DE= -1.36D-12 DEPred=-5.06D-12 R= 2.70D-01 Trust test= 2.70D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00172 0.00283 0.00309 0.00501 Eigenvalues --- 0.00536 0.01022 0.01223 0.01447 0.01509 Eigenvalues --- 0.01810 0.01872 0.01907 0.01995 0.02069 Eigenvalues --- 0.02100 0.02139 0.02164 0.02169 0.02180 Eigenvalues --- 0.02196 0.02207 0.02213 0.02228 0.02240 Eigenvalues --- 0.02265 0.02270 0.02279 0.02317 0.02473 Eigenvalues --- 0.02519 0.02912 0.03383 0.03929 0.04568 Eigenvalues --- 0.04883 0.05056 0.05392 0.05601 0.05674 Eigenvalues --- 0.05751 0.05810 0.06005 0.06663 0.07121 Eigenvalues --- 0.07427 0.08397 0.08911 0.09314 0.12301 Eigenvalues --- 0.13151 0.14404 0.14639 0.15156 0.15415 Eigenvalues --- 0.15956 0.15980 0.16004 0.16011 0.16023 Eigenvalues --- 0.16040 0.16076 0.16199 0.16334 0.16784 Eigenvalues --- 0.18667 0.19057 0.20030 0.21354 0.21631 Eigenvalues --- 0.21962 0.22430 0.22714 0.23413 0.23438 Eigenvalues --- 0.24074 0.24369 0.24571 0.24754 0.24981 Eigenvalues --- 0.25173 0.25577 0.25966 0.26895 0.27344 Eigenvalues --- 0.27978 0.28558 0.29905 0.30363 0.31402 Eigenvalues --- 0.32767 0.33079 0.33888 0.34418 0.34454 Eigenvalues --- 0.34496 0.34586 0.34779 0.35110 0.35244 Eigenvalues --- 0.35356 0.35413 0.35435 0.35503 0.35582 Eigenvalues --- 0.35693 0.35773 0.35868 0.36077 0.36320 Eigenvalues --- 0.37322 0.41063 0.41964 0.42584 0.42876 Eigenvalues --- 0.43408 0.43840 0.44504 0.45497 0.46204 Eigenvalues --- 0.46386 0.46604 0.47352 0.47708 0.47814 Eigenvalues --- 0.48291 0.49317 0.49555 0.51724 0.52288 Eigenvalues --- 0.53358 0.54642 0.55693 0.57171 0.61187 Eigenvalues --- 0.63848 0.64870 1.26898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.38493122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.15614850D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12183 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11273 -0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00000 -0.00000 -2.08401 D15 -0.02478 -0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00001 -0.00001 -3.12417 D22 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D24 0.00519 0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92489 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99116 -0.00000 0.00000 -0.00001 -0.00001 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22150 D36 1.17175 0.00000 0.00000 -0.00001 -0.00001 1.17173 D37 -2.94271 0.00000 0.00000 -0.00001 -0.00001 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01914 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00001 -0.00001 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98665 0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 0.00000 0.00000 -0.00001 -0.00001 2.15879 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91646 -0.00000 0.00000 -0.00004 -0.00004 1.91642 D64 -1.25245 -0.00000 0.00000 -0.00004 -0.00004 -1.25248 D65 -2.18633 -0.00000 0.00000 -0.00004 -0.00004 -2.18637 D66 0.92795 -0.00000 0.00000 -0.00004 -0.00004 0.92791 D67 -0.12140 -0.00000 0.00000 -0.00004 -0.00004 -0.12145 D68 2.99287 -0.00000 0.00000 -0.00004 -0.00004 2.99283 D69 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D89 -3.12423 -0.00000 0.00000 -0.00007 -0.00007 -3.12430 D90 0.01754 -0.00000 0.00000 -0.00007 -0.00007 0.01747 D91 0.01574 -0.00000 0.00000 -0.00008 -0.00008 0.01567 D92 -3.12567 -0.00000 0.00000 -0.00008 -0.00008 -3.12575 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D102 0.00124 -0.00000 0.00000 -0.00001 -0.00001 0.00123 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00001 0.00001 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.469077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699153 2.560507 2 9 0 -3.564203 -1.141177 1.726099 3 9 0 -6.997818 -1.095865 -1.446855 4 8 0 -0.865138 0.299139 -1.248602 5 7 0 -2.138711 2.031008 0.744939 6 7 0 1.551838 -1.018680 0.226065 7 7 0 -1.836932 2.740411 -0.362777 8 7 0 -3.519397 3.728103 0.763357 9 7 0 8.662066 0.908691 -1.677682 10 6 0 -1.555355 -0.206442 -0.134772 11 6 0 -0.883249 -1.559361 0.254218 12 6 0 -1.436241 0.798074 1.034102 13 6 0 -3.029949 -0.451149 -0.476846 14 6 0 -0.800248 -2.502879 -0.946795 15 6 0 0.480493 -1.380380 0.864371 16 6 0 -3.962136 -0.902187 0.458125 17 6 0 -3.507675 -0.230916 -1.770224 18 6 0 2.651611 -0.963607 1.052149 19 6 0 -5.296484 -1.126439 0.164158 20 6 0 -4.838465 -0.441967 -2.116415 21 6 0 -3.143283 2.630341 1.400164 22 6 0 2.402605 -1.301775 2.359310 23 6 0 -5.711745 -0.886721 -1.136810 24 6 0 3.948700 -0.565166 0.487641 25 6 0 -2.694796 3.745807 -0.308657 26 6 0 5.109990 -0.509711 1.272904 27 6 0 4.036759 -0.229658 -0.871165 28 6 0 6.322513 -0.131714 0.722093 29 6 0 5.244408 0.149825 -1.433860 30 6 0 6.396717 0.200934 -0.638282 31 6 0 7.645494 0.591117 -1.211248 32 1 0 -1.524003 -2.012518 1.016856 33 1 0 -0.379428 1.029947 1.189526 34 1 0 -1.852725 0.390259 1.955078 35 1 0 -0.145836 -2.084414 -1.712910 36 1 0 -1.791216 -2.663999 -1.378826 37 1 0 -0.399225 -3.470698 -0.635026 38 1 0 -1.068418 1.252738 -1.303704 39 1 0 -2.801785 0.108869 -2.519670 40 1 0 -5.983360 -1.475515 0.925865 41 1 0 -5.196841 -0.267859 -3.124670 42 1 0 -3.555764 2.243149 2.321546 43 1 0 3.085087 -1.341462 3.196200 44 1 0 -2.716547 4.514533 -1.069035 45 1 0 5.073516 -0.764427 2.326831 46 1 0 3.139962 -0.271028 -1.478811 47 1 0 7.214221 -0.092635 1.338455 48 1 0 5.301401 0.407374 -2.486141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595106 4.267119 6.292464 0.000000 5 N 5.055878 3.613510 6.179984 2.931819 0.000000 6 N 2.560021 5.332821 8.712132 3.122990 4.815597 7 N 5.912164 4.734299 6.521271 2.772882 1.349577 8 N 7.136018 4.963744 6.344691 4.780257 2.187867 9 N 9.345860 12.855712 15.789347 9.556321 11.125892 10 C 3.848748 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086879 6.363681 2.390150 3.835067 12 C 3.653889 2.961043 6.377561 2.405375 1.448173 13 C 5.007996 2.369501 4.135282 2.417632 2.906573 14 C 3.918430 4.078975 6.374921 2.818972 5.020914 15 C 1.746932 4.142386 7.832487 3.015985 4.302565 16 C 5.222125 1.350269 3.589125 3.734635 3.465657 17 C 6.248909 3.613314 3.610235 2.745187 3.649165 18 C 2.535307 6.254765 9.968650 4.388110 5.657675 19 C 6.530301 2.332525 2.343253 4.864668 4.503144 20 C 7.395833 4.108229 2.353443 4.133965 4.646678 21 C 5.937830 3.808904 6.070219 4.200049 1.340778 22 C 1.710429 6.002461 10.143828 5.124266 5.859794 23 C 7.489974 3.587887 1.339347 4.990828 4.982037 24 C 3.975775 7.636051 11.128799 5.189856 6.622907 25 C 7.053687 5.364579 6.576722 4.013809 2.088021 26 C 4.698069 8.708947 12.423352 6.535625 7.699200 27 C 4.973004 8.084013 11.083484 4.944762 6.771915 28 C 6.072586 9.988703 13.530157 7.465360 8.733281 29 C 6.289890 9.446885 12.305446 6.114177 7.924422 30 C 6.761256 10.325284 13.481433 7.288119 8.838326 31 C 8.185532 11.716917 14.742048 8.515720 10.081201 32 H 2.767228 2.329094 6.072296 3.303053 4.099013 33 H 3.256666 3.891591 7.434558 2.591228 2.072404 34 H 3.393015 2.308004 6.344580 3.353684 2.058709 35 H 4.383512 4.939808 6.928035 2.532647 5.191268 36 H 4.786762 3.886261 5.438049 3.107212 5.164709 37 H 3.830568 4.584611 7.059768 3.847755 5.932864 38 H 5.191990 4.597768 6.379201 0.976581 2.438887 39 H 6.457612 4.491152 4.495443 2.324310 3.846031 40 H 6.933700 2.569918 2.608267 5.837285 5.206703 41 H 8.351580 5.192123 2.596954 4.754447 5.441582 42 H 5.843687 3.436319 6.098983 4.874895 2.130430 43 H 2.445227 6.812809 11.103299 6.168640 6.683585 44 H 7.988032 6.365402 7.067431 4.607548 3.129264 45 H 4.428412 8.666775 12.651784 7.013024 7.895129 46 H 4.905290 7.481606 10.171330 4.052026 6.173234 47 H 6.770902 10.836241 14.517110 8.492491 9.609343 48 H 7.114109 9.936795 12.434252 6.290423 8.272323 6 7 8 9 10 6 N 0.000000 7 N 5.095219 0.000000 8 N 6.966925 2.252643 0.000000 9 N 7.608834 10.738395 12.739536 0.000000 10 C 3.231808 2.969042 4.488289 10.393257 0.000000 11 C 2.494549 4.447272 5.930073 10.046718 1.559945 12 C 3.589169 2.425797 3.605261 10.456663 1.545803 13 C 4.670005 3.409157 4.386776 11.831922 1.533402 14 C 3.018403 5.376605 7.010244 10.085058 2.550135 15 C 1.298477 4.884391 6.488908 8.867920 2.553644 16 C 5.520085 4.296382 4.661413 12.931026 2.574526 17 C 5.495854 3.687963 4.700319 12.223333 2.546930 18 C 1.376571 5.989055 7.757376 6.861708 4.436287 19 C 6.849450 5.215236 5.204196 14.225865 3.864169 20 C 6.830504 4.712958 5.236650 13.575018 3.842030 21 C 6.061190 2.196960 1.323656 12.320856 3.595120 22 C 2.314019 6.459311 7.932013 7.769448 4.804753 23 C 7.391515 5.363711 5.451021 14.495603 4.329254 24 C 2.453374 6.717409 8.618622 5.392281 5.550739 25 C 6.404698 1.322755 1.352588 11.785659 4.116896 26 C 3.743710 7.842096 9.627306 4.830638 6.819117 27 C 2.828657 6.601515 8.685103 4.831126 5.640439 28 C 4.877714 8.717946 10.571806 3.509255 7.924683 29 C 4.213766 7.616018 9.717824 3.509375 6.931906 30 C 5.070247 8.620778 10.617666 2.590961 7.978404 31 C 6.464514 9.759906 11.764120 1.162684 9.297877 32 H 3.327742 4.958996 6.082810 10.933892 2.142228 33 H 2.975721 2.731236 4.161859 9.486000 2.159914 34 H 4.070091 3.300896 3.916529 11.136720 2.193617 35 H 2.788819 5.287872 7.162273 9.302637 2.829141 36 H 4.056940 5.499281 6.959491 11.050997 2.764577 37 H 3.249695 6.381143 7.969546 10.117963 3.498893 38 H 3.790156 1.920710 4.050613 9.743744 1.932024 39 H 5.269199 3.536685 4.938834 11.522523 2.709381 40 H 7.581400 6.052065 5.759788 15.064906 4.726809 41 H 7.572043 5.288358 5.822223 13.983825 4.712078 42 H 6.412345 3.226026 2.152757 12.924781 4.004451 43 H 3.358087 7.318079 8.674009 7.740840 5.823861 44 H 7.107238 2.102387 2.149581 11.951794 4.950638 45 H 4.108537 8.201961 9.821681 5.631443 7.093149 46 H 2.446982 5.923155 8.085012 5.650215 4.884323 47 H 5.844446 9.635544 11.407863 3.492276 8.893189 48 H 4.842408 7.804328 9.969601 3.492706 7.274669 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066270 0.000000 15 C 1.504697 2.906604 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812290 4.486721 17 C 3.570818 3.635093 1.396263 3.629051 4.916080 18 C 3.672445 4.451335 5.905977 4.275566 2.218719 19 C 4.435333 4.400231 2.450324 4.831660 5.824796 20 C 4.744703 4.799853 2.441106 4.682154 6.169038 21 C 4.896381 2.530849 3.609930 6.111299 5.431825 22 C 3.910831 4.571901 6.187083 4.757231 2.436296 23 C 5.069693 5.082453 2.795945 5.174058 6.526273 24 C 4.938688 5.581634 7.045905 5.325866 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679856 8.326084 6.620476 4.728341 27 C 5.219298 5.885576 7.081165 5.345080 4.121076 28 C 7.360712 7.820494 9.434407 7.690340 5.975668 29 C 6.581724 7.151372 8.351169 6.619058 5.506203 30 C 7.542751 8.031729 9.450572 7.694290 6.305571 31 C 8.916927 9.357474 10.751313 8.998516 7.715713 32 H 1.094319 2.812015 2.633798 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149917 2.579703 34 H 2.762938 1.089940 2.829855 4.230700 3.125494 35 H 2.165422 4.185685 3.537444 1.091009 2.744145 36 H 2.170591 4.234877 2.691604 1.092990 3.440969 37 H 2.162924 4.699341 4.007917 1.093020 2.718735 38 H 3.220141 2.409844 2.726633 3.782058 3.746063 39 H 3.762742 3.868980 2.130448 3.647096 4.943981 40 H 5.144830 5.084999 3.426304 5.605977 6.464846 41 H 5.629560 5.707338 3.426366 5.391520 7.027252 42 H 5.086773 2.870214 3.920041 6.387464 5.616467 43 H 4.944738 5.449284 7.188713 5.797338 3.496120 44 H 6.481062 4.458075 5.010679 7.275384 6.979192 45 H 6.356940 6.818320 8.580495 6.945498 4.859428 46 H 4.566116 5.329103 6.253333 4.559545 3.714019 47 H 8.300354 8.701522 10.409941 8.675446 6.872127 48 H 7.044679 7.611871 8.613113 6.933201 6.137031 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640655 6.814648 0.000000 19 C 1.384626 2.782738 7.999204 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746561 4.286133 6.827766 4.503042 4.967801 22 C 6.654631 7.289115 1.372965 8.007834 8.555962 23 C 2.367528 2.385208 8.645414 1.386515 1.385659 24 C 7.918067 7.797898 1.469647 9.267853 9.165728 25 C 4.878315 4.314079 7.253581 5.543565 5.039916 26 C 9.117093 9.143441 2.509658 10.483529 10.510178 27 C 8.136438 7.597814 2.481220 9.433214 8.964671 28 C 10.316847 10.141700 3.778426 11.674839 11.520452 29 C 9.457631 8.766816 3.760660 10.737454 10.123262 30 C 10.474962 9.978215 4.270776 11.795626 11.350221 31 C 11.821753 11.197382 5.699034 13.127701 12.559292 32 H 2.736697 3.857055 4.305486 3.967851 4.823865 33 H 4.135685 4.487295 3.630472 5.466152 5.742716 34 H 2.891523 4.123420 4.789288 4.167403 5.117060 35 H 4.546999 3.839361 4.089923 5.565094 4.988107 36 H 3.345335 3.003218 5.342254 4.126959 3.842811 37 H 4.526208 4.631125 4.294143 5.487931 5.574457 38 H 4.015140 2.892895 4.929589 5.068693 4.212574 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651053 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678399 4.781829 7.101138 4.363319 5.343282 43 H 7.573202 8.328457 2.219828 8.915731 9.582049 44 H 5.764075 4.861773 7.957799 6.324350 5.492397 45 H 9.227895 9.524039 2.744104 10.599297 10.867096 46 H 7.388496 6.654142 2.669065 8.637401 8.005689 47 H 11.240166 11.164321 4.653813 12.608151 12.542943 48 H 9.807996 8.861139 4.628225 11.031402 10.182091 21 22 23 24 25 21 C 0.000000 22 C 6.865739 0.000000 23 C 5.040135 8.845214 0.000000 24 C 7.831998 2.536957 9.801349 0.000000 25 C 2.089372 7.653733 5.590003 7.959562 0.000000 26 C 8.831345 3.022843 11.093188 1.402964 9.029145 27 C 8.055528 3.775694 9.774233 1.402382 7.838020 28 C 9.883827 4.406269 12.200366 2.424425 9.869624 29 C 9.194456 4.956927 11.009085 2.425332 8.787953 30 C 10.053302 5.215038 12.167432 2.801321 9.763728 31 C 11.286081 6.619653 13.438950 4.229598 10.848425 32 H 4.932052 4.210177 4.841785 5.685541 6.023790 33 H 3.200707 3.813795 6.125281 4.665803 3.870578 34 H 2.644133 4.597196 5.107102 6.059929 4.134403 35 H 6.395689 4.867243 5.722386 4.890375 6.516179 36 H 6.130327 5.780783 4.311362 6.390261 6.561046 37 H 6.992462 4.639022 5.928878 5.348547 7.579848 38 H 3.676107 5.656078 5.115235 5.628959 3.138569 39 H 4.673280 7.271866 3.372147 7.420734 4.257621 40 H 5.014883 8.509369 2.162193 9.983315 6.292924 41 H 5.752459 9.428393 2.144692 9.837586 5.504513 42 H 1.081204 6.933258 5.138538 8.219904 3.149161 43 H 7.602208 1.080621 9.816620 2.946991 8.459987 44 H 3.135160 8.472821 6.176516 8.523620 1.081474 45 H 8.938621 2.724621 11.328443 2.165072 9.361340 46 H 7.495706 4.041944 8.879683 2.146511 7.179737 47 H 10.709636 5.065157 13.184769 3.407462 10.753383 48 H 9.558119 5.899373 11.170711 3.408667 8.934525 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806898 6.137205 8.074164 7.516190 8.389080 33 H 5.701861 5.033464 6.817915 6.267718 7.067127 34 H 7.053702 6.561857 8.284155 7.868418 8.649546 35 H 6.246478 4.652177 7.182049 5.841611 7.013034 36 H 7.700602 6.336325 8.755508 7.577640 8.706233 37 H 6.539044 5.498914 7.627080 6.752549 7.724359 38 H 6.922274 5.333612 7.787582 6.409768 7.568179 39 H 8.795592 7.042574 9.686058 8.119229 9.389384 40 H 11.140719 10.255937 12.380704 11.587614 12.590605 41 H 11.208386 9.504689 12.145437 10.585508 11.866444 42 H 9.152769 8.599685 10.284871 9.794289 10.582207 43 H 2.913951 4.322644 4.250368 5.322036 5.296143 44 H 9.590745 8.255521 10.319901 9.086285 10.091792 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387828 3.255220 0.000000 34 H 10.014096 2.600318 1.779290 0.000000 35 H 8.253178 3.058780 4.263560 4.742532 0.000000 36 H 9.983754 2.497023 4.715380 4.521857 1.776177 37 H 9.030386 2.473889 4.856457 4.871168 1.774211 38 H 8.739482 4.031681 2.596255 3.461022 3.486429 39 H 10.539931 4.317410 4.524857 4.582932 3.537713 40 H 13.949332 4.492495 6.144177 4.647853 6.435105 41 H 13.012478 5.803948 6.595760 6.117195 5.550278 42 H 11.860776 4.892951 3.583635 2.543195 6.828780 43 H 6.630066 5.142331 4.653299 5.377846 5.923699 44 H 11.080853 6.955249 4.765035 5.186625 7.111204 45 H 4.579365 6.841127 5.852165 7.031664 6.730788 46 H 4.595074 5.568995 4.604200 6.095557 3.760271 47 H 2.674790 8.952426 7.677622 9.100710 8.212701 48 H 2.674674 8.044439 6.794847 8.420584 6.039809 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164107 4.705047 2.406568 0.000000 40 H 4.929317 6.131858 6.047395 4.950192 0.000000 41 H 4.515279 6.282803 4.761513 2.498848 4.299288 42 H 6.394254 7.166107 4.506688 5.344250 4.655063 43 H 6.816033 5.599319 6.650611 8.332461 9.349285 44 H 7.244552 8.325998 3.662062 4.639125 7.108612 45 H 8.028998 6.785823 7.414385 9.288249 11.167938 46 H 5.482045 4.845173 4.479173 6.044176 9.511480 47 H 9.751586 8.559819 8.797338 10.735274 13.276247 48 H 7.807989 7.138852 6.533559 8.108752 11.938714 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473603 7.597063 0.000000 44 H 5.766174 4.166474 9.281372 0.000000 45 H 11.638113 9.138381 2.245577 10.004219 0.000000 46 H 8.497714 8.099169 4.796308 7.574180 4.297091 47 H 13.190324 11.064128 4.696864 11.209021 2.451696 48 H 10.539296 10.243695 6.345035 9.119454 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760698 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626582039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3407 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3350 2805. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000389 -0.000002797 -0.000001886 2 9 0.000000312 -0.000002244 -0.000000642 3 9 -0.000000081 0.000001190 -0.000000230 4 8 -0.000000317 0.000001316 0.000000649 5 7 -0.000000040 -0.000001058 0.000002762 6 7 0.000000035 -0.000000125 -0.000001128 7 7 -0.000000131 0.000000260 0.000003450 8 7 -0.000000099 -0.000001227 0.000004918 9 7 -0.000000333 0.000002466 0.000000042 10 6 0.000000137 0.000000056 -0.000000052 11 6 0.000000092 -0.000000436 -0.000001532 12 6 0.000000070 -0.000001282 0.000001232 13 6 -0.000000060 0.000000310 0.000000109 14 6 -0.000000004 0.000000951 -0.000002643 15 6 0.000000284 -0.000001001 -0.000001693 16 6 0.000000143 -0.000000753 -0.000000573 17 6 -0.000000252 0.000001764 0.000000271 18 6 0.000000181 -0.000001000 -0.000001371 19 6 0.000000071 -0.000000548 -0.000000527 20 6 -0.000000195 0.000002095 0.000000248 21 6 -0.000000058 -0.000001662 0.000003511 22 6 0.000000380 -0.000002721 -0.000001670 23 6 -0.000000161 0.000000900 -0.000000128 24 6 0.000000121 -0.000000331 -0.000001092 25 6 -0.000000346 0.000000144 0.000004750 26 6 0.000000259 -0.000001138 -0.000001185 27 6 -0.000000167 0.000001205 -0.000000633 28 6 0.000000032 -0.000000511 -0.000000781 29 6 -0.000000227 0.000001974 -0.000000410 30 6 -0.000000180 0.000001127 -0.000000506 31 6 -0.000000003 0.000001880 -0.000000319 32 1 0.000000231 -0.000001280 -0.000001985 33 1 0.000000074 -0.000001394 0.000001302 34 1 0.000000214 -0.000002376 0.000000809 35 1 -0.000000081 0.000001958 -0.000002257 36 1 0.000000003 0.000001433 -0.000002706 37 1 0.000000150 0.000000688 -0.000003828 38 1 -0.000000242 0.000001434 0.000001650 39 1 -0.000000325 0.000002684 0.000000608 40 1 0.000000231 -0.000001457 -0.000000783 41 1 -0.000000399 0.000003223 0.000000487 42 1 0.000000174 -0.000002913 0.000003124 43 1 0.000000519 -0.000003484 -0.000001881 44 1 -0.000000436 0.000001034 0.000005628 45 1 0.000000319 -0.000002366 -0.000001433 46 1 -0.000000164 0.000001905 -0.000000591 47 1 0.000000208 -0.000001080 -0.000000961 48 1 -0.000000330 0.000003185 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001528 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 0.000000035 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 81 DE= 3.64D-12 DEPred=-1.47D-11 R=-2.48D-01 Trust test=-2.48D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00063 0.00175 0.00281 0.00311 0.00501 Eigenvalues --- 0.00537 0.01023 0.01224 0.01443 0.01506 Eigenvalues --- 0.01809 0.01871 0.01905 0.01994 0.02067 Eigenvalues --- 0.02099 0.02139 0.02164 0.02169 0.02180 Eigenvalues --- 0.02195 0.02208 0.02212 0.02227 0.02240 Eigenvalues --- 0.02265 0.02270 0.02279 0.02316 0.02472 Eigenvalues --- 0.02519 0.02912 0.03384 0.03929 0.04653 Eigenvalues --- 0.04885 0.05059 0.05389 0.05602 0.05675 Eigenvalues --- 0.05752 0.05815 0.06007 0.06657 0.07123 Eigenvalues --- 0.07392 0.08399 0.08911 0.09313 0.12286 Eigenvalues --- 0.13116 0.14405 0.14633 0.15120 0.15420 Eigenvalues --- 0.15958 0.15981 0.16004 0.16011 0.16023 Eigenvalues --- 0.16040 0.16073 0.16205 0.16342 0.16772 Eigenvalues --- 0.18670 0.19019 0.20006 0.21341 0.21619 Eigenvalues --- 0.21963 0.22432 0.22707 0.23410 0.23436 Eigenvalues --- 0.24076 0.24368 0.24551 0.24742 0.24981 Eigenvalues --- 0.25172 0.25583 0.25964 0.26883 0.27355 Eigenvalues --- 0.28014 0.28559 0.29919 0.30373 0.31377 Eigenvalues --- 0.32754 0.33086 0.33893 0.34419 0.34454 Eigenvalues --- 0.34496 0.34586 0.34780 0.35115 0.35243 Eigenvalues --- 0.35353 0.35413 0.35436 0.35504 0.35582 Eigenvalues --- 0.35699 0.35767 0.35865 0.36074 0.36321 Eigenvalues --- 0.37334 0.41073 0.41967 0.42583 0.42879 Eigenvalues --- 0.43409 0.43827 0.44549 0.45509 0.46208 Eigenvalues --- 0.46388 0.46611 0.47349 0.47706 0.47811 Eigenvalues --- 0.48250 0.49348 0.49564 0.51752 0.52262 Eigenvalues --- 0.53377 0.54650 0.55700 0.57176 0.61157 Eigenvalues --- 0.63868 0.64892 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.40560678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39522 0.60478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 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0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.840705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699181 2.560509 2 9 0 -3.564201 -1.141151 1.726111 3 9 0 -6.997823 -1.095860 -1.446834 4 8 0 -0.865137 0.299117 -1.248615 5 7 0 -2.138693 2.031011 0.744915 6 7 0 1.551833 -1.018682 0.226072 7 7 0 -1.836914 2.740402 -0.362809 8 7 0 -3.519371 3.728112 0.763320 9 7 0 8.662046 0.908748 -1.677668 10 6 0 -1.555352 -0.206450 -0.134777 11 6 0 -0.883252 -1.559369 0.254225 12 6 0 -1.436228 0.798077 1.034087 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800256 -2.502897 -0.946781 15 6 0 0.480490 -1.380391 0.864376 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507677 -0.230934 -1.770223 18 6 0 2.651608 -0.963619 1.052154 19 6 0 -5.296486 -1.126424 0.164174 20 6 0 -4.838469 -0.441982 -2.116408 21 6 0 -3.143260 2.630356 1.400138 22 6 0 2.402605 -1.301802 2.359312 23 6 0 -5.711749 -0.886719 -1.136795 24 6 0 3.948695 -0.565168 0.487647 25 6 0 -2.694774 3.745802 -0.308697 26 6 0 5.109999 -0.509775 1.272894 27 6 0 4.036736 -0.229585 -0.871142 28 6 0 6.322518 -0.131763 0.722085 29 6 0 5.244381 0.149913 -1.433835 30 6 0 6.396704 0.200962 -0.638272 31 6 0 7.645476 0.591160 -1.211237 32 1 0 -1.524009 -2.012517 1.016866 33 1 0 -0.379413 1.029945 1.189503 34 1 0 -1.852710 0.390272 1.955069 35 1 0 -0.145842 -2.084440 -1.712900 36 1 0 -1.791224 -2.664018 -1.378811 37 1 0 -0.399236 -3.470715 -0.635004 38 1 0 -1.068413 1.252716 -1.303725 39 1 0 -2.801787 0.108838 -2.519675 40 1 0 -5.983361 -1.475486 0.925888 41 1 0 -5.196847 -0.267885 -3.124664 42 1 0 -3.555739 2.243174 2.321525 43 1 0 3.085089 -1.341495 3.196201 44 1 0 -2.716525 4.514520 -1.069082 45 1 0 5.073538 -0.764554 2.326807 46 1 0 3.139928 -0.270909 -1.478775 47 1 0 7.214237 -0.092733 1.338435 48 1 0 5.301361 0.407521 -2.486101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055901 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122986 4.815580 7 N 5.912187 4.734295 6.521272 2.772882 1.349577 8 N 7.136041 4.963738 6.344692 4.780256 2.187867 9 N 9.345860 12.855695 15.789339 9.556304 11.125841 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653909 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374924 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657667 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937852 3.808898 6.070221 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124277 5.859805 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636042 11.128796 5.189853 6.622886 25 C 7.053711 5.364573 6.576722 4.013808 2.088021 26 C 4.698071 8.708948 12.423356 6.535638 7.699213 27 C 4.973003 8.083991 11.083472 4.944731 6.771843 28 C 6.072587 9.988700 13.530158 7.465366 8.733281 29 C 6.289889 9.446862 12.305433 6.114146 7.924346 30 C 6.761257 10.325269 13.481427 7.288106 8.838285 31 C 8.185532 11.716901 14.742041 8.515705 10.081154 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256692 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939814 6.928039 2.532645 5.191266 36 H 4.786753 3.886272 5.438053 3.107210 5.164711 37 H 3.830549 4.584619 7.059770 3.847754 5.932864 38 H 5.192008 4.597767 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843707 3.436312 6.098985 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168653 6.683599 44 H 7.988057 6.365396 7.067431 4.607548 3.129264 45 H 4.428414 8.666786 12.651794 7.013052 7.895178 46 H 4.905288 7.481574 10.171311 4.051969 6.173125 47 H 6.770904 10.836244 14.517115 8.492506 9.609362 48 H 7.114109 9.936765 12.434234 6.290376 8.272218 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966908 2.252643 0.000000 9 N 7.608832 10.738341 12.739472 0.000000 10 C 3.231801 2.969042 4.488288 10.393238 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589152 2.425797 3.605261 10.456624 1.545803 13 C 4.670001 3.409157 4.386775 11.831908 1.533403 14 C 3.018411 5.376604 7.010243 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661409 12.931012 2.574527 17 C 5.495852 3.687966 4.700321 12.223321 2.546930 18 C 1.376571 5.989050 7.757368 6.861708 4.436285 19 C 6.849446 5.215235 5.204193 14.225853 3.864169 20 C 6.830503 4.712961 5.236653 13.575009 3.842030 21 C 6.061172 2.196960 1.323656 12.320798 3.595119 22 C 2.314019 6.459325 7.932026 7.769449 4.804759 23 C 7.391512 5.363712 5.451021 14.495593 4.329254 24 C 2.453373 6.717391 8.618599 5.392281 5.550732 25 C 6.404683 1.322755 1.352588 11.785598 4.116895 26 C 3.743710 7.842115 9.627324 4.830638 6.819124 27 C 2.828655 6.601438 8.685021 4.831126 5.640409 28 C 4.877713 8.717950 10.571807 3.509255 7.924684 29 C 4.213765 7.615935 9.717734 3.509376 6.931877 30 C 5.070246 8.620737 10.617617 2.590961 7.978389 31 C 6.464513 9.759857 11.764062 1.162684 9.297860 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975699 2.731235 4.161859 9.485955 2.159913 34 H 4.070073 3.300896 3.916529 11.136682 2.193617 35 H 2.788827 5.287870 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959493 11.051010 2.764578 37 H 3.249706 6.381142 7.969546 10.117988 3.498893 38 H 3.790148 1.920710 4.050612 9.743714 1.932024 39 H 5.269197 3.536689 4.938839 11.522512 2.709380 40 H 7.581396 6.052063 5.759783 15.064893 4.726809 41 H 7.572042 5.288362 5.822228 13.983818 4.712078 42 H 6.412326 3.226026 2.152757 12.924725 4.004451 43 H 3.358086 7.318098 8.674026 7.740842 5.823868 44 H 7.107224 2.102387 2.149581 11.951729 4.950637 45 H 4.108536 8.202018 9.821743 5.631443 7.093170 46 H 2.446980 5.923034 8.084889 5.650215 4.884275 47 H 5.844445 9.635570 11.407890 3.492276 8.893198 48 H 4.842406 7.804209 9.969473 3.492706 7.274627 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824795 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581615 7.045900 5.325872 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679865 8.326089 6.620468 4.728341 27 C 5.219297 5.885517 7.081143 5.345106 4.121075 28 C 7.360711 7.820491 9.434408 7.690337 5.975668 29 C 6.581723 7.151314 8.351146 6.619083 5.506202 30 C 7.542750 8.031697 9.450560 7.694300 6.305570 31 C 8.916926 9.357438 10.751300 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944738 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356939 6.818357 8.580511 6.945478 4.859429 46 H 4.566114 5.329016 6.253298 4.559587 3.714016 47 H 8.300353 8.701535 10.409949 8.675436 6.872127 48 H 7.044678 7.611791 8.613081 6.933237 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827756 4.503040 4.967804 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918061 7.797895 1.469648 9.267848 9.165726 25 C 4.878311 4.314081 7.253576 5.543563 5.039918 26 C 9.117096 9.143448 2.509658 10.483531 10.510184 27 C 8.136418 7.597796 2.481219 9.433198 8.964656 28 C 10.316846 10.141704 3.778426 11.674838 11.520456 29 C 9.457610 8.766796 3.760660 10.737436 10.123246 30 C 10.474950 9.978206 4.270776 11.795616 11.350215 31 C 11.821739 11.197372 5.699034 13.127689 12.559284 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101126 4.363318 5.343286 43 H 7.573202 8.328462 2.219827 8.915730 9.582052 44 H 5.764072 4.861775 7.957795 6.324347 5.492399 45 H 9.227908 9.524056 2.744105 10.599307 10.867111 46 H 7.388466 6.654111 2.669064 8.637376 8.005665 47 H 11.240170 11.164331 4.653813 12.608155 12.542951 48 H 9.807967 8.861109 4.628225 11.031378 10.182067 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831975 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590003 7.959541 0.000000 26 C 8.831359 3.022845 11.093192 1.402964 9.029166 27 C 8.055452 3.775694 9.774219 1.402382 7.837938 28 C 9.883825 4.406270 12.200368 2.424425 9.869628 29 C 9.194374 4.956927 11.009070 2.425332 8.787863 30 C 10.053258 5.215039 12.167424 2.801321 9.763682 31 C 11.286028 6.619654 13.438941 4.229598 10.848370 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665780 3.870579 34 H 2.644134 4.597199 5.107104 6.059908 4.134403 35 H 6.395687 4.867239 5.722390 4.890381 6.516177 36 H 6.130330 5.780778 4.311366 6.390266 6.561047 37 H 6.992462 4.639011 5.928880 5.348556 7.579847 38 H 3.676106 5.656092 5.115235 5.628951 3.138568 39 H 4.673284 7.271872 3.372147 7.420732 4.257626 40 H 5.014880 8.509366 2.162193 9.983309 6.292920 41 H 5.752464 9.428396 2.144692 9.837586 5.504518 42 H 1.081204 6.933265 5.138540 8.219880 3.149161 43 H 7.602222 1.080621 9.816621 2.946991 8.460007 44 H 3.135160 8.472838 6.176516 8.523602 1.081474 45 H 8.938675 2.724623 11.328455 2.165072 9.361403 46 H 7.495594 4.041942 8.879660 2.146511 7.179610 47 H 10.709657 5.065159 13.184775 3.407462 10.753413 48 H 9.558006 5.899373 11.170689 3.408667 8.934393 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701871 5.033393 6.817912 6.267648 7.067088 34 H 7.053705 6.561803 8.284148 7.868363 8.649514 35 H 6.246471 4.652204 7.182046 5.841637 7.013045 36 H 7.700596 6.336348 8.755506 7.577663 8.706243 37 H 6.539030 5.498957 7.627075 6.752592 7.724378 38 H 6.922291 5.333562 7.787589 6.409716 7.568156 39 H 8.795602 7.042555 9.686063 8.119209 9.389376 40 H 11.140720 10.255921 12.380702 11.587597 12.590595 41 H 11.208394 9.504676 12.145442 10.585494 11.866439 42 H 9.152779 8.599612 10.284867 9.794212 10.582162 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590769 8.255437 10.319908 9.086190 10.091745 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387785 3.255223 0.000000 34 H 10.014060 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030408 2.473890 4.856455 4.871169 1.774211 38 H 8.739455 4.031682 2.596254 3.461022 3.486427 39 H 10.539922 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435110 41 H 13.012472 5.803942 6.595761 6.117197 5.550279 42 H 11.860725 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653315 5.377852 5.923694 44 H 11.080795 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852210 7.031694 6.730770 46 H 4.595074 5.568997 4.604095 6.095480 3.760319 47 H 2.674790 8.952425 7.677636 9.100717 8.212692 48 H 2.674674 8.044442 6.794754 8.420512 6.039846 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705044 2.406569 0.000000 40 H 4.929326 6.131865 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655060 43 H 6.816027 5.599306 6.650627 8.332467 9.349282 44 H 7.244551 8.325997 3.662062 4.639129 7.108607 45 H 8.028980 6.785786 7.414425 9.288269 11.167946 46 H 5.482082 4.845244 4.479086 6.044142 9.511457 47 H 9.751577 8.559801 8.797359 10.735286 13.276249 48 H 7.808022 7.138914 6.533482 8.108720 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597073 0.000000 44 H 5.766178 4.166474 9.281394 0.000000 45 H 11.638128 9.138429 2.245581 10.004287 0.000000 46 H 8.497692 8.099065 4.796306 7.574049 4.297090 47 H 13.190334 11.064145 4.696867 11.209056 2.451696 48 H 10.539274 10.243589 6.345035 9.119313 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632823249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2479 1007. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1279 570. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000482 -0.000002875 -0.000001998 2 9 0.000000295 -0.000002228 -0.000000737 3 9 -0.000000126 0.000001183 -0.000000226 4 8 -0.000000215 0.000001363 0.000000568 5 7 -0.000000006 -0.000000902 0.000002573 6 7 0.000000035 -0.000000171 -0.000001335 7 7 -0.000000313 0.000000243 0.000003625 8 7 -0.000000263 -0.000001015 0.000004884 9 7 -0.000000209 0.000002474 -0.000000022 10 6 -0.000000015 0.000000026 0.000000113 11 6 0.000000141 -0.000000358 -0.000001584 12 6 0.000000051 -0.000001240 0.000001240 13 6 -0.000000043 0.000000326 -0.000000065 14 6 0.000000033 0.000001002 -0.000002649 15 6 0.000000122 -0.000001024 -0.000001477 16 6 0.000000165 -0.000000799 -0.000000391 17 6 -0.000000217 0.000001780 0.000000330 18 6 0.000000244 -0.000001080 -0.000001223 19 6 0.000000073 -0.000000560 -0.000000478 20 6 -0.000000228 0.000002098 0.000000246 21 6 0.000000099 -0.000001990 0.000003585 22 6 0.000000356 -0.000002583 -0.000001664 23 6 -0.000000107 0.000000921 -0.000000195 24 6 0.000000113 -0.000000321 -0.000001048 25 6 -0.000000118 0.000000054 0.000004647 26 6 0.000000284 -0.000001124 -0.000001120 27 6 -0.000000058 0.000001251 -0.000000785 28 6 0.000000120 -0.000000374 -0.000001092 29 6 0.000000006 0.000001957 -0.000000309 30 6 0.000000021 0.000001155 -0.000000545 31 6 -0.000000585 0.000001740 -0.000000040 32 1 0.000000263 -0.000001281 -0.000002002 33 1 0.000000062 -0.000001414 0.000001338 34 1 0.000000236 -0.000002384 0.000000796 35 1 -0.000000093 0.000001934 -0.000002265 36 1 -0.000000011 0.000001444 -0.000002708 37 1 0.000000136 0.000000683 -0.000003818 38 1 -0.000000237 0.000001403 0.000001666 39 1 -0.000000354 0.000002682 0.000000611 40 1 0.000000209 -0.000001474 -0.000000791 41 1 -0.000000398 0.000003227 0.000000489 42 1 0.000000134 -0.000002903 0.000003162 43 1 0.000000501 -0.000003477 -0.000001850 44 1 -0.000000451 0.000001066 0.000005624 45 1 0.000000333 -0.000002345 -0.000001422 46 1 -0.000000211 0.000001855 -0.000000625 47 1 0.000000130 -0.000001081 -0.000000938 48 1 -0.000000385 0.000003134 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000043 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 82 DE= 2.18D-11 DEPred=-1.84D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00057 0.00166 0.00283 0.00310 0.00499 Eigenvalues --- 0.00537 0.01022 0.01223 0.01453 0.01511 Eigenvalues --- 0.01811 0.01872 0.01909 0.01996 0.02069 Eigenvalues --- 0.02101 0.02139 0.02164 0.02169 0.02181 Eigenvalues --- 0.02195 0.02207 0.02214 0.02229 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02318 0.02473 Eigenvalues --- 0.02519 0.02911 0.03393 0.03931 0.04585 Eigenvalues --- 0.04885 0.05060 0.05400 0.05602 0.05676 Eigenvalues --- 0.05773 0.05812 0.06004 0.06679 0.07129 Eigenvalues --- 0.07440 0.08401 0.08913 0.09314 0.12288 Eigenvalues --- 0.13124 0.14400 0.14613 0.15184 0.15412 Eigenvalues --- 0.15957 0.15976 0.16004 0.16011 0.16023 Eigenvalues --- 0.16040 0.16072 0.16204 0.16336 0.16784 Eigenvalues --- 0.18677 0.19081 0.20082 0.21374 0.21588 Eigenvalues --- 0.21965 0.22430 0.22713 0.23405 0.23433 Eigenvalues --- 0.24078 0.24366 0.24562 0.24760 0.24982 Eigenvalues --- 0.25174 0.25595 0.25971 0.26908 0.27359 Eigenvalues --- 0.27976 0.28578 0.29929 0.30364 0.31401 Eigenvalues --- 0.32773 0.33082 0.33905 0.34419 0.34454 Eigenvalues --- 0.34496 0.34589 0.34779 0.35117 0.35245 Eigenvalues --- 0.35356 0.35414 0.35434 0.35504 0.35584 Eigenvalues --- 0.35703 0.35780 0.35871 0.36078 0.36323 Eigenvalues --- 0.37347 0.40996 0.41953 0.42584 0.42944 Eigenvalues --- 0.43437 0.43852 0.44539 0.45515 0.46185 Eigenvalues --- 0.46389 0.46609 0.47352 0.47713 0.47816 Eigenvalues --- 0.48284 0.49347 0.49574 0.51758 0.52286 Eigenvalues --- 0.53368 0.54652 0.55695 0.57188 0.61181 Eigenvalues --- 0.63874 0.64901 1.26912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.74475837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43046 0.56954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -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 0.000021 0.000004 NO Predicted change in Energy=-1.489924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699175 2.560505 2 9 0 -3.564201 -1.141161 1.726106 3 9 0 -6.997822 -1.095861 -1.446840 4 8 0 -0.865139 0.299126 -1.248611 5 7 0 -2.138699 2.031010 0.744925 6 7 0 1.551835 -1.018680 0.226068 7 7 0 -1.836922 2.740405 -0.362796 8 7 0 -3.519380 3.728108 0.763338 9 7 0 8.662055 0.908726 -1.677671 10 6 0 -1.555354 -0.206447 -0.134776 11 6 0 -0.883251 -1.559366 0.254220 12 6 0 -1.436232 0.798076 1.034092 13 6 0 -3.029949 -0.451151 -0.476845 14 6 0 -0.800253 -2.502889 -0.946790 15 6 0 0.480491 -1.380388 0.864372 16 6 0 -3.962136 -0.902179 0.458131 17 6 0 -3.507677 -0.230926 -1.770223 18 6 0 2.651609 -0.963616 1.052150 19 6 0 -5.296485 -1.126429 0.164169 20 6 0 -4.838469 -0.441974 -2.116409 21 6 0 -3.143267 2.630350 1.400151 22 6 0 2.402605 -1.301796 2.359309 23 6 0 -5.711749 -0.886719 -1.136800 24 6 0 3.948697 -0.565167 0.487645 25 6 0 -2.694783 3.745804 -0.308679 26 6 0 5.109993 -0.509739 1.272901 27 6 0 4.036747 -0.229624 -0.871154 28 6 0 6.322513 -0.131733 0.722092 29 6 0 5.244395 0.149868 -1.433847 30 6 0 6.396710 0.200951 -0.638275 31 6 0 7.645484 0.591143 -1.211239 32 1 0 -1.524007 -2.012518 1.016859 33 1 0 -0.379418 1.029945 1.189511 34 1 0 -1.852714 0.390266 1.955072 35 1 0 -0.145841 -2.084428 -1.712907 36 1 0 -1.791221 -2.664010 -1.378820 37 1 0 -0.399232 -3.470707 -0.635017 38 1 0 -1.068416 1.252726 -1.303718 39 1 0 -2.801788 0.108852 -2.519673 40 1 0 -5.983360 -1.475497 0.925880 41 1 0 -5.196847 -0.267872 -3.124665 42 1 0 -3.555746 2.243164 2.321536 43 1 0 3.085089 -1.341491 3.196198 44 1 0 -2.716534 4.514526 -1.069061 45 1 0 5.073524 -0.764484 2.326822 46 1 0 3.139946 -0.270974 -1.478794 47 1 0 7.214226 -0.092675 1.338449 48 1 0 5.301382 0.407445 -2.486121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595116 4.267119 6.292463 0.000000 5 N 5.055893 3.613508 6.179986 2.931819 0.000000 6 N 2.560021 5.332817 8.712131 3.122988 4.815585 7 N 5.912180 4.734296 6.521272 2.772882 1.349577 8 N 7.136033 4.963740 6.344693 4.780257 2.187867 9 N 9.345860 12.855701 15.789344 9.556313 11.125861 10 C 3.848755 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653903 2.961042 6.377562 2.405376 1.448173 13 C 5.008000 2.369501 4.135282 2.417632 2.906573 14 C 3.918423 4.078981 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222126 1.350269 3.589125 3.734635 3.465656 17 C 6.248911 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254761 9.968649 4.388113 5.657669 19 C 6.530300 2.332526 2.343253 4.864667 4.503144 20 C 7.395833 4.108229 2.353443 4.133964 4.646681 21 C 5.937844 3.808901 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124275 5.859802 23 C 7.489973 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636045 11.128798 5.189855 6.622894 25 C 7.053703 5.364575 6.576722 4.013808 2.088021 26 C 4.698070 8.708945 12.423353 6.535632 7.699201 27 C 4.973004 8.084001 11.083479 4.944749 6.771877 28 C 6.072587 9.988699 13.530157 7.465363 8.733275 29 C 6.289890 9.446873 12.305441 6.114163 7.924381 30 C 6.761257 10.325275 13.481431 7.288113 8.838301 31 C 8.185532 11.716907 14.742045 8.515713 10.081172 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256685 3.891591 7.434559 2.591227 2.072404 34 H 3.393025 2.308004 6.344582 3.353684 2.058709 35 H 4.383507 4.939812 6.928038 2.532645 5.191266 36 H 4.786756 3.886269 5.438053 3.107210 5.164711 37 H 3.830555 4.584617 7.059770 3.847754 5.932864 38 H 5.192003 4.597768 6.379201 0.976581 2.438887 39 H 6.457616 4.491152 4.495443 2.324309 3.846034 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441585 42 H 5.843700 3.436315 6.098986 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168650 6.683596 44 H 7.988049 6.365398 7.067431 4.607548 3.129264 45 H 4.428413 8.666777 12.651787 7.013038 7.895146 46 H 4.905289 7.481590 10.171323 4.052000 6.173180 47 H 6.770903 10.836239 14.517112 8.492498 9.609345 48 H 7.114109 9.936780 12.434246 6.290401 8.272269 6 7 8 9 10 6 N 0.000000 7 N 5.095209 0.000000 8 N 6.966913 2.252643 0.000000 9 N 7.608833 10.738363 12.739497 0.000000 10 C 3.231803 2.969042 4.488288 10.393246 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589157 2.425797 3.605261 10.456639 1.545803 13 C 4.670002 3.409157 4.386776 11.831915 1.533403 14 C 3.018408 5.376604 7.010244 10.085067 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520082 4.296380 4.661411 12.931018 2.574526 17 C 5.495853 3.687965 4.700321 12.223328 2.546930 18 C 1.376571 5.989053 7.757370 6.861708 4.436286 19 C 6.849447 5.215235 5.204195 14.225859 3.864169 20 C 6.830503 4.712960 5.236653 13.575015 3.842029 21 C 6.061178 2.196960 1.323656 12.320820 3.595120 22 C 2.314019 6.459322 7.932022 7.769448 4.804757 23 C 7.391513 5.363711 5.451022 14.495599 4.329254 24 C 2.453374 6.717398 8.618607 5.392281 5.550735 25 C 6.404688 1.322755 1.352588 11.785623 4.116895 26 C 3.743710 7.842102 9.627309 4.830637 6.819119 27 C 2.828656 6.601476 8.685060 4.831126 5.640424 28 C 4.877713 8.717943 10.571799 3.509255 7.924682 29 C 4.213765 7.615975 9.717776 3.509375 6.931891 30 C 5.070247 8.620754 10.617636 2.590961 7.978395 31 C 6.464514 9.759877 11.764085 1.162684 9.297867 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975706 2.731235 4.161859 9.485971 2.159913 34 H 4.070078 3.300896 3.916529 11.136695 2.193617 35 H 2.788825 5.287870 7.162271 9.302647 2.829140 36 H 4.056944 5.499281 6.959493 11.051006 2.764578 37 H 3.249702 6.381142 7.969546 10.117978 3.498893 38 H 3.790151 1.920710 4.050613 9.743728 1.932024 39 H 5.269198 3.536688 4.938838 11.522519 2.709380 40 H 7.581397 6.052063 5.759785 15.064899 4.726809 41 H 7.572042 5.288360 5.822227 13.983824 4.712078 42 H 6.412331 3.226026 2.152757 12.924745 4.004452 43 H 3.358086 7.318094 8.674022 7.740841 5.823866 44 H 7.107229 2.102387 2.149581 11.951756 4.950637 45 H 4.108536 8.201984 9.821703 5.631443 7.093157 46 H 2.446981 5.923096 8.084952 5.650215 4.884300 47 H 5.844446 9.635551 11.407867 3.492276 8.893192 48 H 4.842407 7.804268 9.969535 3.492706 7.274648 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451329 5.905976 4.275567 2.218719 19 C 4.435333 4.400231 2.450324 4.831664 5.824795 20 C 4.744702 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431823 22 C 3.910831 4.571907 6.187085 4.757228 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938688 5.581621 7.045902 5.325870 3.582591 25 C 5.634122 3.475066 4.213673 6.560686 6.142984 26 C 6.169149 6.679855 8.326085 6.620474 4.728341 27 C 5.219297 5.885545 7.081155 5.345094 4.121076 28 C 7.360712 7.820487 9.434407 7.690341 5.975668 29 C 6.581724 7.151340 8.351158 6.619072 5.506203 30 C 7.542751 8.031709 9.450566 7.694297 6.305571 31 C 8.916927 9.357452 10.751306 8.998524 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130447 3.647094 4.943981 40 H 5.144830 5.084999 3.426304 5.605981 6.464843 41 H 5.629558 5.707339 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920042 6.387465 5.616464 43 H 4.944737 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818333 8.580501 6.945490 4.859428 46 H 4.566115 5.329059 6.253317 4.559566 3.714018 47 H 8.300354 8.701523 10.409943 8.675443 6.872128 48 H 7.044679 7.611829 8.613098 6.933220 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814649 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286136 6.827759 4.503042 4.967804 22 C 6.654630 7.289118 1.372965 8.007833 8.555963 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918063 7.797897 1.469648 9.267850 9.165727 25 C 4.878312 4.314080 7.253578 5.543564 5.039917 26 C 9.117093 9.143444 2.509658 10.483529 10.510181 27 C 8.136429 7.597807 2.481220 9.433206 8.964665 28 C 10.316844 10.141702 3.778426 11.674837 11.520454 29 C 9.457621 8.766808 3.760660 10.737446 10.123256 30 C 10.474955 9.978212 4.270776 11.795620 11.350219 31 C 11.821745 11.197378 5.699034 13.127695 12.559289 32 H 2.736695 3.857051 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630465 5.466153 5.742716 34 H 2.891524 4.123421 4.789279 4.167404 5.117062 35 H 4.547002 3.839362 4.089925 5.565098 4.988109 36 H 3.345341 3.003217 5.342256 4.126966 3.842812 37 H 4.526212 4.631124 4.294144 5.487935 5.574457 38 H 4.015140 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781832 7.101129 4.363320 5.343286 43 H 7.573202 8.328460 2.219827 8.915730 9.582051 44 H 5.764073 4.861774 7.957797 6.324348 5.492398 45 H 9.227899 9.524047 2.744104 10.599300 10.867102 46 H 7.388483 6.654129 2.669065 8.637390 8.005680 47 H 11.240166 11.164325 4.653813 12.608151 12.542947 48 H 9.807982 8.861127 4.628225 11.031392 10.182082 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831983 2.536957 9.801348 0.000000 25 C 2.089372 7.653744 5.590003 7.959549 0.000000 26 C 8.831345 3.022844 11.093190 1.402964 9.029151 27 C 8.055488 3.775694 9.774227 1.402382 7.837978 28 C 9.883819 4.406269 12.200367 2.424425 9.869620 29 C 9.194412 4.956927 11.009079 2.425332 8.787906 30 C 10.053274 5.215039 12.167428 2.801321 9.763701 31 C 11.286048 6.619654 13.438946 4.229598 10.848392 32 H 4.932052 4.210176 4.841782 5.685541 6.023789 33 H 3.200708 3.813804 6.125281 4.665788 3.870578 34 H 2.644133 4.597198 5.107104 6.059915 4.134403 35 H 6.395688 4.867241 5.722389 4.890380 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561047 37 H 6.992463 4.639014 5.928880 5.348552 7.579847 38 H 3.676107 5.656089 5.115235 5.628955 3.138568 39 H 4.673283 7.271870 3.372147 7.420734 4.257624 40 H 5.014881 8.509366 2.162193 9.983311 6.292922 41 H 5.752463 9.428395 2.144692 9.837587 5.504516 42 H 1.081204 6.933262 5.138541 8.219887 3.149161 43 H 7.602219 1.080621 9.816621 2.946991 8.460003 44 H 3.135160 8.472834 6.176515 8.523609 1.081474 45 H 8.938639 2.724622 11.328447 2.165072 9.361364 46 H 7.495651 4.041943 8.879674 2.146511 7.179675 47 H 10.709638 5.065158 13.184771 3.407462 10.753390 48 H 9.558061 5.899373 11.170702 3.408667 8.934459 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806898 6.137206 8.074164 7.516192 8.389080 33 H 5.701860 5.033425 6.817907 6.267679 7.067102 34 H 7.053698 6.561827 8.284145 7.868387 8.649525 35 H 6.246477 4.652192 7.182050 5.841626 7.013042 36 H 7.700601 6.336338 8.755509 7.577653 8.706240 37 H 6.539039 5.498935 7.627080 6.752571 7.724371 38 H 6.922281 5.333588 7.787584 6.409743 7.568166 39 H 8.795597 7.042566 9.686061 8.119221 9.389382 40 H 11.140718 10.255929 12.380701 11.587605 12.590599 41 H 11.208390 9.504685 12.145440 10.585504 11.866443 42 H 9.152767 8.599646 10.284861 9.794246 10.582178 43 H 2.913952 4.322644 4.250368 5.322035 5.296144 44 H 9.590753 8.255479 10.319899 9.086236 10.091765 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387800 3.255223 0.000000 34 H 10.014072 2.600320 1.779291 0.000000 35 H 8.253187 3.058780 4.263555 4.742530 0.000000 36 H 9.983762 2.497023 4.715380 4.521860 1.776177 37 H 9.030399 2.473890 4.856456 4.871169 1.774211 38 H 8.739468 4.031682 2.596255 3.461022 3.486427 39 H 10.539928 4.317405 4.524857 4.582933 3.537711 40 H 13.949325 4.492493 6.144177 4.647854 6.435109 41 H 13.012477 5.803943 6.595761 6.117197 5.550279 42 H 11.860743 4.892951 3.583635 2.543196 6.828780 43 H 6.630066 5.142330 4.653312 5.377850 5.923696 44 H 11.080820 6.955249 4.765035 5.186625 7.111201 45 H 4.579365 6.841126 5.852181 7.031672 6.730782 46 H 4.595074 5.568996 4.604146 6.095517 3.760295 47 H 2.674790 8.952426 7.677622 9.100706 8.212699 48 H 2.674674 8.044441 6.794797 8.420545 6.039828 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164103 4.705045 2.406568 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515278 6.282802 4.761513 2.498849 4.299288 42 H 6.394258 7.166108 4.506689 5.344253 4.655062 43 H 6.816028 5.599309 6.650624 8.332466 9.349282 44 H 7.244551 8.325997 3.662062 4.639128 7.108608 45 H 8.028991 6.785807 7.414403 9.288259 11.167939 46 H 5.482064 4.845207 4.479132 6.044162 9.511469 47 H 9.751584 8.559814 8.797346 10.735280 13.276245 48 H 7.808007 7.138883 6.533522 8.108739 11.938703 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597070 0.000000 44 H 5.766176 4.166474 9.281389 0.000000 45 H 11.638120 9.138395 2.245579 10.004247 0.000000 46 H 8.497706 8.099117 4.796307 7.574117 4.297090 47 H 13.190330 11.064126 4.696865 11.209032 2.451696 48 H 10.539289 10.243640 6.345035 9.119384 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760695 0.0622955 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2629720185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000415 -0.000002933 -0.000001902 2 9 0.000000290 -0.000002220 -0.000000758 3 9 -0.000000134 0.000001188 -0.000000231 4 8 -0.000000148 0.000001344 0.000000568 5 7 -0.000000008 -0.000001120 0.000002772 6 7 0.000000145 -0.000000180 -0.000001220 7 7 -0.000000206 0.000000306 0.000003437 8 7 -0.000000028 -0.000001144 0.000004728 9 7 -0.000000293 0.000002459 0.000000016 10 6 -0.000000007 0.000000028 0.000000030 11 6 0.000000116 -0.000000351 -0.000001534 12 6 0.000000096 -0.000001313 0.000001196 13 6 -0.000000052 0.000000321 0.000000035 14 6 0.000000036 0.000001017 -0.000002655 15 6 0.000000259 -0.000000965 -0.000001568 16 6 0.000000086 -0.000000807 -0.000000382 17 6 -0.000000226 0.000001786 0.000000286 18 6 0.000000143 -0.000001049 -0.000001430 19 6 0.000000116 -0.000000540 -0.000000488 20 6 -0.000000277 0.000002088 0.000000227 21 6 -0.000000043 -0.000001728 0.000003500 22 6 0.000000409 -0.000002553 -0.000001718 23 6 -0.000000079 0.000000906 -0.000000135 24 6 0.000000075 -0.000000327 -0.000001054 25 6 -0.000000439 0.000000239 0.000004858 26 6 0.000000179 -0.000001166 -0.000001157 27 6 -0.000000127 0.000001226 -0.000000634 28 6 0.000000096 -0.000000473 -0.000000791 29 6 -0.000000286 0.000001967 -0.000000449 30 6 -0.000000128 0.000001113 -0.000000477 31 6 -0.000000090 0.000001888 -0.000000267 32 1 0.000000262 -0.000001280 -0.000001998 33 1 0.000000109 -0.000001410 0.000001346 34 1 0.000000223 -0.000002388 0.000000803 35 1 -0.000000093 0.000001931 -0.000002262 36 1 -0.000000021 0.000001442 -0.000002710 37 1 0.000000137 0.000000679 -0.000003811 38 1 -0.000000271 0.000001398 0.000001702 39 1 -0.000000332 0.000002685 0.000000591 40 1 0.000000212 -0.000001464 -0.000000799 41 1 -0.000000393 0.000003223 0.000000480 42 1 0.000000161 -0.000002931 0.000003163 43 1 0.000000505 -0.000003481 -0.000001821 44 1 -0.000000417 0.000000993 0.000005649 45 1 0.000000359 -0.000002376 -0.000001442 46 1 -0.000000168 0.000001887 -0.000000612 47 1 0.000000191 -0.000001102 -0.000000948 48 1 -0.000000351 0.000003185 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000026 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 83 DE= -3.37D-11 DEPred=-1.49D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00064 0.00176 0.00281 0.00309 0.00497 Eigenvalues --- 0.00537 0.01023 0.01224 0.01442 0.01506 Eigenvalues --- 0.01809 0.01869 0.01902 0.01991 0.02067 Eigenvalues --- 0.02099 0.02139 0.02164 0.02168 0.02180 Eigenvalues --- 0.02195 0.02207 0.02213 0.02228 0.02240 Eigenvalues --- 0.02265 0.02270 0.02279 0.02316 0.02472 Eigenvalues --- 0.02519 0.02914 0.03391 0.03928 0.04637 Eigenvalues --- 0.04886 0.05061 0.05377 0.05601 0.05672 Eigenvalues --- 0.05746 0.05818 0.06009 0.06665 0.07125 Eigenvalues --- 0.07400 0.08403 0.08913 0.09311 0.12256 Eigenvalues --- 0.13109 0.14403 0.14624 0.14989 0.15424 Eigenvalues --- 0.15959 0.15979 0.16004 0.16011 0.16023 Eigenvalues --- 0.16040 0.16057 0.16212 0.16347 0.16752 Eigenvalues --- 0.18675 0.18938 0.20003 0.21340 0.21519 Eigenvalues --- 0.21964 0.22430 0.22710 0.23407 0.23435 Eigenvalues --- 0.24080 0.24377 0.24553 0.24751 0.24981 Eigenvalues --- 0.25168 0.25598 0.25966 0.26869 0.27363 Eigenvalues --- 0.28032 0.28525 0.29945 0.30380 0.31349 Eigenvalues --- 0.32747 0.33101 0.33894 0.34418 0.34455 Eigenvalues --- 0.34496 0.34590 0.34782 0.35116 0.35238 Eigenvalues --- 0.35349 0.35414 0.35437 0.35504 0.35582 Eigenvalues --- 0.35701 0.35748 0.35864 0.36075 0.36319 Eigenvalues --- 0.37358 0.40969 0.41963 0.42580 0.42929 Eigenvalues --- 0.43439 0.43757 0.44600 0.45528 0.46213 Eigenvalues --- 0.46367 0.46614 0.47349 0.47709 0.47813 Eigenvalues --- 0.48215 0.49371 0.49571 0.51709 0.52269 Eigenvalues --- 0.53383 0.54647 0.55712 0.57187 0.61128 Eigenvalues --- 0.63876 0.64908 1.26919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.24133573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57288 0.42712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91967 A13 1.90874 -0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 -0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 0.00000 2.20501 A48 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 -0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 0.00000 2.07247 A66 2.00189 0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 -0.00000 0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 -0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 -0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 0.00000 -0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 0.00000 -0.00000 3.14165 D1 0.00710 -0.00000 -0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 -0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D5 -2.81114 -0.00000 -0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 -0.00000 0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 -0.00000 0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 -0.00000 0.00000 -0.00000 -0.98433 D11 1.10211 -0.00000 -0.00000 0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 -0.00000 0.00000 -0.00000 -3.12184 D13 2.11272 0.00000 -0.00000 0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 -0.00000 0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 -0.00000 0.00000 -0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 -0.00000 0.00000 -3.10595 D19 0.04302 0.00000 0.00000 -0.00000 0.00000 0.04302 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 0.00000 -0.00000 -0.00000 -0.92489 D31 1.24384 -0.00000 0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 0.00000 0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 0.00000 0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82667 0.00000 0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 0.00000 0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 0.00000 0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89455 0.00000 0.00000 -0.00000 -0.00000 -0.89455 D39 1.16641 0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 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-0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.674011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699176 2.560507 2 9 0 -3.564201 -1.141158 1.726108 3 9 0 -6.997822 -1.095861 -1.446839 4 8 0 -0.865138 0.299123 -1.248612 5 7 0 -2.138697 2.031010 0.744922 6 7 0 1.551834 -1.018681 0.226070 7 7 0 -1.836919 2.740404 -0.362800 8 7 0 -3.519377 3.728110 0.763331 9 7 0 8.662051 0.908733 -1.677671 10 6 0 -1.555353 -0.206448 -0.134776 11 6 0 -0.883252 -1.559367 0.254222 12 6 0 -1.436231 0.798076 1.034090 13 6 0 -3.029949 -0.451152 -0.476845 14 6 0 -0.800254 -2.502892 -0.946786 15 6 0 0.480491 -1.380388 0.864374 16 6 0 -3.962136 -0.902178 0.458132 17 6 0 -3.507677 -0.230929 -1.770223 18 6 0 2.651609 -0.963616 1.052152 19 6 0 -5.296485 -1.126428 0.164170 20 6 0 -4.838469 -0.441977 -2.116409 21 6 0 -3.143265 2.630352 1.400146 22 6 0 2.402605 -1.301797 2.359311 23 6 0 -5.711749 -0.886720 -1.136799 24 6 0 3.948696 -0.565167 0.487646 25 6 0 -2.694779 3.745803 -0.308686 26 6 0 5.109995 -0.509754 1.272897 27 6 0 4.036743 -0.229608 -0.871149 28 6 0 6.322515 -0.131746 0.722088 29 6 0 5.244389 0.149886 -1.433842 30 6 0 6.396707 0.200955 -0.638275 31 6 0 7.645481 0.591149 -1.211239 32 1 0 -1.524008 -2.012517 1.016862 33 1 0 -0.379417 1.029945 1.189509 34 1 0 -1.852714 0.390268 1.955071 35 1 0 -0.145841 -2.084432 -1.712903 36 1 0 -1.791222 -2.664013 -1.378816 37 1 0 -0.399233 -3.470710 -0.635011 38 1 0 -1.068414 1.252722 -1.303720 39 1 0 -2.801787 0.108847 -2.519673 40 1 0 -5.983361 -1.475494 0.925882 41 1 0 -5.196846 -0.267877 -3.124665 42 1 0 -3.555744 2.243168 2.321532 43 1 0 3.085089 -1.341489 3.196200 44 1 0 -2.716530 4.514524 -1.069069 45 1 0 5.073530 -0.764513 2.326815 46 1 0 3.139939 -0.270947 -1.478786 47 1 0 7.214231 -0.092699 1.338442 48 1 0 5.301374 0.407476 -2.486113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595116 4.267119 6.292463 0.000000 5 N 5.055895 3.613508 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712130 3.122987 4.815584 7 N 5.912182 4.734296 6.521272 2.772882 1.349577 8 N 7.136035 4.963740 6.344693 4.780257 2.187867 9 N 9.345860 12.855699 15.789342 9.556309 11.125854 10 C 3.848756 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653904 2.961042 6.377563 2.405375 1.448173 13 C 5.008000 2.369501 4.135282 2.417632 2.906573 14 C 3.918423 4.078981 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832486 3.015988 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254761 9.968649 4.388112 5.657668 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937846 3.808901 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124275 5.859802 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636044 11.128797 5.189854 6.622891 25 C 7.053705 5.364575 6.576723 4.013808 2.088021 26 C 4.698070 8.708947 12.423355 6.535634 7.699207 27 C 4.973003 8.083997 11.083476 4.944741 6.771864 28 C 6.072587 9.988700 13.530157 7.465364 8.733278 29 C 6.289890 9.446869 12.305437 6.114156 7.924368 30 C 6.761256 10.325273 13.481429 7.288110 8.838295 31 C 8.185532 11.716905 14.742043 8.515709 10.081166 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256686 3.891590 7.434559 2.591227 2.072404 34 H 3.393027 2.308003 6.344582 3.353684 2.058709 35 H 4.383506 4.939812 6.928038 2.532645 5.191266 36 H 4.786755 3.886269 5.438053 3.107210 5.164711 37 H 3.830554 4.584617 7.059770 3.847754 5.932864 38 H 5.192004 4.597768 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933699 2.569917 2.608268 5.837284 5.206703 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843702 3.436315 6.098986 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168650 6.683596 44 H 7.988050 6.365398 7.067432 4.607548 3.129264 45 H 4.428413 8.666782 12.651791 7.013043 7.895160 46 H 4.905289 7.481584 10.171317 4.051987 6.173158 47 H 6.770903 10.836242 14.517113 8.492501 9.609353 48 H 7.114109 9.936774 12.434240 6.290391 8.272249 6 7 8 9 10 6 N 0.000000 7 N 5.095207 0.000000 8 N 6.966912 2.252643 0.000000 9 N 7.608833 10.738355 12.739488 0.000000 10 C 3.231802 2.969042 4.488288 10.393243 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589156 2.425797 3.605261 10.456634 1.545803 13 C 4.670002 3.409157 4.386776 11.831912 1.533403 14 C 3.018409 5.376604 7.010244 10.085068 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520082 4.296380 4.661411 12.931015 2.574526 17 C 5.495852 3.687965 4.700321 12.223325 2.546930 18 C 1.376571 5.989051 7.757369 6.861708 4.436286 19 C 6.849447 5.215236 5.204195 14.225857 3.864169 20 C 6.830503 4.712960 5.236653 13.575012 3.842030 21 C 6.061176 2.196960 1.323656 12.320812 3.595120 22 C 2.314019 6.459322 7.932023 7.769448 4.804757 23 C 7.391513 5.363712 5.451022 14.495596 4.329254 24 C 2.453373 6.717395 8.618605 5.392281 5.550734 25 C 6.404686 1.322755 1.352588 11.785613 4.116895 26 C 3.743710 7.842108 9.627316 4.830637 6.819121 27 C 2.828656 6.601461 8.685044 4.831126 5.640418 28 C 4.877713 8.717946 10.571803 3.509254 7.924683 29 C 4.213765 7.615959 9.717759 3.509375 6.931886 30 C 5.070246 8.620747 10.617629 2.590961 7.978393 31 C 6.464514 9.759869 11.764077 1.162684 9.297864 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975704 2.731235 4.161859 9.485966 2.159913 34 H 4.070077 3.300896 3.916529 11.136691 2.193617 35 H 2.788825 5.287870 7.162271 9.302648 2.829140 36 H 4.056945 5.499281 6.959493 11.051007 2.764578 37 H 3.249703 6.381142 7.969546 10.117981 3.498893 38 H 3.790150 1.920710 4.050613 9.743722 1.932024 39 H 5.269198 3.536688 4.938838 11.522515 2.709380 40 H 7.581397 6.052064 5.759786 15.064896 4.726809 41 H 7.572042 5.288361 5.822227 13.983820 4.712078 42 H 6.412330 3.226026 2.152757 12.924738 4.004452 43 H 3.358086 7.318093 8.674022 7.740841 5.823867 44 H 7.107227 2.102387 2.149581 11.951746 4.950637 45 H 4.108536 8.201998 9.821720 5.631443 7.093163 46 H 2.446981 5.923071 8.084926 5.650215 4.884290 47 H 5.844446 9.635559 11.407877 3.492276 8.893195 48 H 4.842407 7.804244 9.969510 3.492706 7.274640 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871116 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451328 5.905976 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744702 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431823 22 C 3.910831 4.571908 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938688 5.581620 7.045901 5.325870 3.582591 25 C 5.634122 3.475066 4.213674 6.560686 6.142984 26 C 6.169149 6.679860 8.326087 6.620471 4.728341 27 C 5.219297 5.885534 7.081150 5.345098 4.121075 28 C 7.360712 7.820490 9.434408 7.690339 5.975668 29 C 6.581724 7.151330 8.351153 6.619076 5.506202 30 C 7.542750 8.031705 9.450563 7.694298 6.305570 31 C 8.916926 9.357447 10.751303 8.998525 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130448 3.647094 4.943981 40 H 5.144830 5.084999 3.426304 5.605981 6.464844 41 H 5.629558 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387465 5.616464 43 H 4.944738 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818344 8.580505 6.945485 4.859428 46 H 4.566115 5.329042 6.253309 4.559575 3.714017 47 H 8.300353 8.701529 10.409946 8.675440 6.872127 48 H 7.044678 7.611815 8.613091 6.933226 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746560 4.286136 6.827758 4.503042 4.967804 22 C 6.654631 7.289118 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918063 7.797896 1.469648 9.267849 9.165726 25 C 4.878313 4.314081 7.253577 5.543564 5.039918 26 C 9.117095 9.143446 2.509658 10.483530 10.510182 27 C 8.136424 7.597802 2.481219 9.433203 8.964661 28 C 10.316845 10.141702 3.778426 11.674838 11.520455 29 C 9.457617 8.766803 3.760660 10.737442 10.123252 30 C 10.474954 9.978209 4.270776 11.795619 11.350217 31 C 11.821743 11.197375 5.699034 13.127692 12.559287 32 H 2.736696 3.857051 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123421 4.789278 4.167404 5.117061 35 H 4.547002 3.839362 4.089925 5.565098 4.988109 36 H 3.345341 3.003217 5.342256 4.126966 3.842812 37 H 4.526212 4.631124 4.294144 5.487935 5.574457 38 H 4.015140 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781832 7.101129 4.363320 5.343286 43 H 7.573202 8.328461 2.219827 8.915730 9.582051 44 H 5.764073 4.861774 7.957796 6.324348 5.492399 45 H 9.227903 9.524051 2.744105 10.599303 10.867106 46 H 7.388476 6.654121 2.669064 8.637384 8.005673 47 H 11.240168 11.164327 4.653813 12.608153 12.542949 48 H 9.807976 8.861119 4.628225 11.031386 10.182075 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831980 2.536957 9.801347 0.000000 25 C 2.089372 7.653744 5.590004 7.959546 0.000000 26 C 8.831352 3.022844 11.093191 1.402964 9.029157 27 C 8.055474 3.775694 9.774224 1.402382 7.837962 28 C 9.883823 4.406270 12.200367 2.424425 9.869624 29 C 9.194397 4.956927 11.009075 2.425332 8.787889 30 C 10.053269 5.215039 12.167427 2.801321 9.763693 31 C 11.286041 6.619654 13.438944 4.229597 10.848383 32 H 4.932052 4.210176 4.841782 5.685541 6.023789 33 H 3.200708 3.813804 6.125282 4.665786 3.870578 34 H 2.644133 4.597198 5.107104 6.059913 4.134403 35 H 6.395687 4.867240 5.722389 4.890380 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561047 37 H 6.992463 4.639014 5.928880 5.348553 7.579847 38 H 3.676107 5.656089 5.115235 5.628953 3.138568 39 H 4.673283 7.271870 3.372147 7.420733 4.257625 40 H 5.014882 8.509366 2.162193 9.983311 6.292922 41 H 5.752463 9.428395 2.144692 9.837586 5.504517 42 H 1.081204 6.933263 5.138541 8.219885 3.149161 43 H 7.602219 1.080621 9.816621 2.946991 8.460003 44 H 3.135160 8.472834 6.176516 8.523606 1.081474 45 H 8.938655 2.724623 11.328450 2.165072 9.361380 46 H 7.495628 4.041943 8.879668 2.146511 7.179648 47 H 10.709647 5.065158 13.184773 3.407462 10.753400 48 H 9.558039 5.899373 11.170696 3.408667 8.934432 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701866 5.033413 6.817910 6.267668 7.067098 34 H 7.053702 6.561818 8.284148 7.868379 8.649522 35 H 6.246474 4.652196 7.182048 5.841630 7.013043 36 H 7.700598 6.336341 8.755507 7.577656 8.706241 37 H 6.539035 5.498944 7.627077 6.752579 7.724373 38 H 6.922285 5.333577 7.787586 6.409732 7.568162 39 H 8.795599 7.042561 9.686062 8.119215 9.389379 40 H 11.140719 10.255926 12.380702 11.587602 12.590598 41 H 11.208391 9.504681 12.145441 10.585499 11.866441 42 H 9.152773 8.599633 10.284865 9.794233 10.582173 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590760 8.255462 10.319903 9.086218 10.091757 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387796 3.255222 0.000000 34 H 10.014069 2.600320 1.779291 0.000000 35 H 8.253188 3.058780 4.263555 4.742530 0.000000 36 H 9.983763 2.497023 4.715380 4.521860 1.776177 37 H 9.030402 2.473890 4.856456 4.871169 1.774211 38 H 8.739462 4.031682 2.596255 3.461022 3.486427 39 H 10.539925 4.317406 4.524857 4.582933 3.537711 40 H 13.949323 4.492494 6.144177 4.647854 6.435109 41 H 13.012474 5.803943 6.595761 6.117197 5.550279 42 H 11.860737 4.892951 3.583635 2.543196 6.828780 43 H 6.630066 5.142331 4.653311 5.377851 5.923695 44 H 11.080810 6.955249 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852194 7.031683 6.730776 46 H 4.595074 5.568997 4.604127 6.095503 3.760304 47 H 2.674790 8.952426 7.677629 9.100712 8.212696 48 H 2.674674 8.044441 6.794781 8.420533 6.039835 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164103 4.705045 2.406569 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515278 6.282802 4.761513 2.498849 4.299288 42 H 6.394258 7.166108 4.506689 5.344253 4.655062 43 H 6.816028 5.599309 6.650624 8.332466 9.349282 44 H 7.244551 8.325997 3.662062 4.639128 7.108609 45 H 8.028986 6.785798 7.414412 9.288263 11.167942 46 H 5.482071 4.845222 4.479113 6.044153 9.511464 47 H 9.751580 8.559808 8.797351 10.735282 13.276247 48 H 7.808013 7.138895 6.533505 8.108731 11.938698 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281389 0.000000 45 H 11.638123 9.138411 2.245579 10.004263 0.000000 46 H 8.497700 8.099096 4.796307 7.574089 4.297090 47 H 13.190331 11.064136 4.696866 11.209042 2.451696 48 H 10.539282 10.243620 6.345035 9.119355 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2630999147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000344 -0.000002955 -0.000001813 2 9 0.000000296 -0.000002224 -0.000000753 3 9 -0.000000109 0.000001188 -0.000000232 4 8 -0.000000159 0.000001308 0.000000557 5 7 0.000000014 -0.000001313 0.000002962 6 7 0.000000157 -0.000000200 -0.000001086 7 7 -0.000000048 0.000000335 0.000003219 8 7 0.000000181 -0.000001314 0.000004615 9 7 -0.000000259 0.000002465 0.000000003 10 6 0.000000033 0.000000010 0.000000004 11 6 0.000000101 -0.000000379 -0.000001527 12 6 0.000000122 -0.000001376 0.000001169 13 6 -0.000000035 0.000000333 0.000000107 14 6 0.000000032 0.000001016 -0.000002649 15 6 0.000000367 -0.000000901 -0.000001692 16 6 0.000000034 -0.000000818 -0.000000389 17 6 -0.000000237 0.000001789 0.000000244 18 6 0.000000055 -0.000001026 -0.000001585 19 6 0.000000150 -0.000000531 -0.000000507 20 6 -0.000000299 0.000002086 0.000000223 21 6 -0.000000224 -0.000001427 0.000003430 22 6 0.000000470 -0.000002548 -0.000001740 23 6 -0.000000096 0.000000902 -0.000000100 24 6 0.000000064 -0.000000340 -0.000001041 25 6 -0.000000742 0.000000389 0.000005108 26 6 0.000000152 -0.000001143 -0.000001175 27 6 -0.000000129 0.000001208 -0.000000623 28 6 0.000000110 -0.000000440 -0.000000842 29 6 -0.000000255 0.000001941 -0.000000418 30 6 -0.000000072 0.000001122 -0.000000492 31 6 -0.000000202 0.000001857 -0.000000222 32 1 0.000000246 -0.000001289 -0.000001993 33 1 0.000000120 -0.000001387 0.000001336 34 1 0.000000204 -0.000002378 0.000000819 35 1 -0.000000091 0.000001937 -0.000002259 36 1 -0.000000023 0.000001441 -0.000002712 37 1 0.000000136 0.000000681 -0.000003813 38 1 -0.000000282 0.000001427 0.000001701 39 1 -0.000000314 0.000002696 0.000000584 40 1 0.000000220 -0.000001462 -0.000000808 41 1 -0.000000392 0.000003227 0.000000477 42 1 0.000000188 -0.000002955 0.000003152 43 1 0.000000515 -0.000003492 -0.000001798 44 1 -0.000000381 0.000000939 0.000005659 45 1 0.000000353 -0.000002348 -0.000001422 46 1 -0.000000151 0.000001865 -0.000000602 47 1 0.000000178 -0.000001077 -0.000000943 48 1 -0.000000346 0.000003158 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000049 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 84 DE= -4.55D-13 DEPred=-4.67D-12 R= 9.73D-02 Trust test= 9.73D-02 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00056 0.00169 0.00282 0.00309 0.00501 Eigenvalues --- 0.00537 0.01023 0.01222 0.01451 0.01510 Eigenvalues --- 0.01810 0.01872 0.01906 0.01994 0.02068 Eigenvalues --- 0.02100 0.02139 0.02164 0.02170 0.02181 Eigenvalues --- 0.02195 0.02207 0.02214 0.02228 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02319 0.02473 Eigenvalues --- 0.02519 0.02912 0.03401 0.03934 0.04614 Eigenvalues --- 0.04885 0.05062 0.05401 0.05602 0.05677 Eigenvalues --- 0.05774 0.05816 0.06007 0.06686 0.07136 Eigenvalues --- 0.07428 0.08409 0.08914 0.09315 0.12275 Eigenvalues --- 0.13096 0.14344 0.14587 0.15160 0.15415 Eigenvalues --- 0.15957 0.15980 0.16005 0.16013 0.16024 Eigenvalues --- 0.16041 0.16067 0.16209 0.16334 0.16772 Eigenvalues --- 0.18685 0.19086 0.20075 0.21370 0.21614 Eigenvalues --- 0.21966 0.22431 0.22711 0.23393 0.23451 Eigenvalues --- 0.24082 0.24376 0.24584 0.24743 0.24981 Eigenvalues --- 0.25173 0.25595 0.25968 0.26906 0.27366 Eigenvalues --- 0.27985 0.28617 0.29944 0.30369 0.31386 Eigenvalues --- 0.32760 0.33054 0.33915 0.34420 0.34455 Eigenvalues --- 0.34496 0.34593 0.34781 0.35114 0.35243 Eigenvalues --- 0.35350 0.35414 0.35439 0.35505 0.35585 Eigenvalues --- 0.35705 0.35771 0.35883 0.36083 0.36347 Eigenvalues --- 0.37352 0.40963 0.41968 0.42584 0.42923 Eigenvalues --- 0.43405 0.43890 0.44604 0.45522 0.46126 Eigenvalues --- 0.46332 0.46633 0.47355 0.47705 0.47813 Eigenvalues --- 0.48195 0.49378 0.49604 0.51711 0.52259 Eigenvalues --- 0.53350 0.54657 0.55681 0.57190 0.61109 Eigenvalues --- 0.63923 0.64899 1.26924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.92387256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55638 0.44362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 0.00000 -0.00000 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D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.225513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699184 2.560504 2 9 0 -3.564199 -1.141156 1.726109 3 9 0 -6.997825 -1.095857 -1.446834 4 8 0 -0.865139 0.299120 -1.248615 5 7 0 -2.138694 2.031009 0.744920 6 7 0 1.551834 -1.018682 0.226069 7 7 0 -1.836916 2.740403 -0.362802 8 7 0 -3.519372 3.728111 0.763332 9 7 0 8.662050 0.908741 -1.677666 10 6 0 -1.555353 -0.206450 -0.134778 11 6 0 -0.883252 -1.559369 0.254220 12 6 0 -1.436228 0.798074 1.034088 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800255 -2.502894 -0.946789 15 6 0 0.480490 -1.380392 0.864372 16 6 0 -3.962136 -0.902177 0.458134 17 6 0 -3.507679 -0.230929 -1.770222 18 6 0 2.651608 -0.963619 1.052151 19 6 0 -5.296486 -1.126425 0.164174 20 6 0 -4.838471 -0.441976 -2.116407 21 6 0 -3.143261 2.630352 1.400146 22 6 0 2.402605 -1.301803 2.359309 23 6 0 -5.711751 -0.886717 -1.136795 24 6 0 3.948695 -0.565168 0.487646 25 6 0 -2.694776 3.745803 -0.308686 26 6 0 5.109992 -0.509747 1.272900 27 6 0 4.036743 -0.229613 -0.871150 28 6 0 6.322512 -0.131737 0.722092 29 6 0 5.244390 0.149883 -1.433842 30 6 0 6.396706 0.200958 -0.638272 31 6 0 7.645480 0.591155 -1.211235 32 1 0 -1.524009 -2.012519 1.016860 33 1 0 -0.379413 1.029942 1.189505 34 1 0 -1.852710 0.390267 1.955070 35 1 0 -0.145842 -2.084434 -1.712906 36 1 0 -1.791223 -2.664013 -1.378819 37 1 0 -0.399236 -3.470712 -0.635014 38 1 0 -1.068415 1.252720 -1.303723 39 1 0 -2.801789 0.108846 -2.519674 40 1 0 -5.983361 -1.475489 0.925886 41 1 0 -5.196850 -0.267876 -3.124662 42 1 0 -3.555739 2.243169 2.321532 43 1 0 3.085089 -1.341499 3.196197 44 1 0 -2.716526 4.514523 -1.069069 45 1 0 5.073525 -0.764501 2.326819 46 1 0 3.139941 -0.270958 -1.478789 47 1 0 7.214226 -0.092685 1.338448 48 1 0 5.301376 0.407468 -2.486114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595119 4.267119 6.292463 0.000000 5 N 5.055897 3.613507 6.179986 2.931819 0.000000 6 N 2.560021 5.332815 8.712131 3.122987 4.815581 7 N 5.912185 4.734296 6.521272 2.772882 1.349577 8 N 7.136037 4.963739 6.344693 4.780257 2.187867 9 N 9.345860 12.855697 15.789344 9.556309 11.125847 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653907 2.961042 6.377562 2.405375 1.448173 13 C 5.008000 2.369501 4.135282 2.417632 2.906573 14 C 3.918421 4.078983 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222126 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254758 9.968649 4.388113 5.657666 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937848 3.808900 6.070222 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124277 5.859802 23 C 7.489973 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636042 11.128798 5.189854 6.622887 25 C 7.053708 5.364575 6.576723 4.013809 2.088021 26 C 4.698070 8.708943 12.423354 6.535633 7.699198 27 C 4.973003 8.083996 11.083478 4.944743 6.771863 28 C 6.072586 9.988696 13.530157 7.465363 8.733270 29 C 6.289890 9.446868 12.305440 6.114157 7.924365 30 C 6.761256 10.325271 13.481430 7.288110 8.838290 31 C 8.185532 11.716902 14.742045 8.515710 10.081160 32 H 2.767225 2.329096 6.072291 3.303053 4.099013 33 H 3.256690 3.891590 7.434559 2.591227 2.072404 34 H 3.393028 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939814 6.928041 2.532644 5.191266 36 H 4.786754 3.886272 5.438055 3.107209 5.164711 37 H 3.830552 4.584619 7.059771 3.847754 5.932864 38 H 5.192007 4.597767 6.379200 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846035 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843703 3.436314 6.098986 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168653 6.683597 44 H 7.988054 6.365397 7.067431 4.607548 3.129264 45 H 4.428413 8.666776 12.651788 7.013041 7.895149 46 H 4.905289 7.481585 10.171321 4.051991 6.173161 47 H 6.770903 10.836237 14.517112 8.492499 9.609342 48 H 7.114109 9.936774 12.434244 6.290393 8.272249 6 7 8 9 10 6 N 0.000000 7 N 5.095205 0.000000 8 N 6.966908 2.252643 0.000000 9 N 7.608833 10.738349 12.739480 0.000000 10 C 3.231801 2.969042 4.488289 10.393242 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589152 2.425797 3.605261 10.456629 1.545803 13 C 4.670002 3.409158 4.386776 11.831911 1.533403 14 C 3.018410 5.376604 7.010244 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296380 4.661410 12.931015 2.574527 17 C 5.495853 3.687966 4.700322 12.223327 2.546930 18 C 1.376571 5.989050 7.757366 6.861708 4.436285 19 C 6.849447 5.215236 5.204194 14.225856 3.864169 20 C 6.830504 4.712961 5.236653 13.575014 3.842030 21 C 6.061173 2.196960 1.323656 12.320804 3.595120 22 C 2.314019 6.459323 7.932022 7.769448 4.804758 23 C 7.391513 5.363712 5.451022 14.495598 4.329254 24 C 2.453373 6.717392 8.618600 5.392281 5.550733 25 C 6.404684 1.322755 1.352588 11.785606 4.116896 26 C 3.743710 7.842100 9.627306 4.830638 6.819118 27 C 2.828656 6.601461 8.685044 4.831126 5.640418 28 C 4.877713 8.717938 10.571793 3.509255 7.924681 29 C 4.213765 7.615958 9.717757 3.509376 6.931886 30 C 5.070246 8.620742 10.617622 2.590961 7.978392 31 C 6.464514 9.759864 11.764069 1.162684 9.297863 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975700 2.731235 4.161859 9.485959 2.159913 34 H 4.070074 3.300896 3.916529 11.136685 2.193617 35 H 2.788827 5.287870 7.162271 9.302650 2.829140 36 H 4.056946 5.499281 6.959494 11.051009 2.764578 37 H 3.249706 6.381142 7.969546 10.117985 3.498893 38 H 3.790149 1.920710 4.050612 9.743721 1.932024 39 H 5.269198 3.536689 4.938839 11.522518 2.709380 40 H 7.581396 6.052063 5.759785 15.064896 4.726809 41 H 7.572043 5.288361 5.822228 13.983824 4.712078 42 H 6.412327 3.226026 2.152757 12.924730 4.004452 43 H 3.358086 7.318096 8.674023 7.740840 5.823867 44 H 7.107225 2.102387 2.149581 11.951738 4.950637 45 H 4.108536 8.201988 9.821707 5.631443 7.093159 46 H 2.446981 5.923076 8.084930 5.650215 4.884292 47 H 5.844446 9.635549 11.407864 3.492276 8.893191 48 H 4.842407 7.804246 9.969511 3.492706 7.274641 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570817 3.635094 1.396263 3.629051 4.916080 18 C 3.672445 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400231 2.450323 4.831666 5.824794 20 C 4.744702 4.799854 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910830 4.571907 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581615 7.045901 5.325872 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679853 8.326085 6.620474 4.728341 27 C 5.219297 5.885533 7.081151 5.345099 4.121075 28 C 7.360712 7.820483 9.434406 7.690342 5.975668 29 C 6.581724 7.151328 8.351154 6.619077 5.506202 30 C 7.542751 8.031700 9.450563 7.694300 6.305570 31 C 8.916927 9.357442 10.751303 8.998528 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185682 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762740 3.868981 2.130448 3.647094 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629558 5.707340 3.426366 5.391520 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616463 43 H 4.944737 5.449293 7.188716 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356939 6.818335 8.580502 6.945488 4.859428 46 H 4.566115 5.329044 6.253312 4.559573 3.714017 47 H 8.300354 8.701520 10.409943 8.675444 6.872127 48 H 7.044679 7.611814 8.613093 6.933227 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758262 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286136 6.827755 4.503041 4.967804 22 C 6.654629 7.289118 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797897 1.469647 9.267848 9.165727 25 C 4.878312 4.314081 7.253575 5.543564 5.039918 26 C 9.117092 9.143445 2.509658 10.483528 10.510182 27 C 8.136425 7.597805 2.481219 9.433204 8.964664 28 C 10.316843 10.141702 3.778426 11.674836 11.520455 29 C 9.457617 8.766805 3.760660 10.737443 10.123255 30 C 10.474953 9.978210 4.270776 11.795618 11.350219 31 C 11.821742 11.197376 5.699034 13.127692 12.559289 32 H 2.736695 3.857050 4.305486 3.967848 4.823860 33 H 4.135685 4.487296 3.630461 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839364 4.089926 5.565100 4.988111 36 H 3.345344 3.003218 5.342256 4.126968 3.842812 37 H 4.526214 4.631124 4.294146 5.487936 5.574458 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152400 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781832 7.101125 4.363319 5.343286 43 H 7.573201 8.328461 2.219827 8.915728 9.582051 44 H 5.764073 4.861775 7.957794 6.324348 5.492400 45 H 9.227899 9.524049 2.744104 10.599299 10.867104 46 H 7.388478 6.654125 2.669064 8.637387 8.005677 47 H 11.240165 11.164326 4.653813 12.608150 12.542948 48 H 9.807977 8.861123 4.628225 11.031388 10.182079 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040137 8.845213 0.000000 24 C 7.831975 2.536957 9.801347 0.000000 25 C 2.089372 7.653745 5.590004 7.959542 0.000000 26 C 8.831342 3.022844 11.093190 1.402964 9.029149 27 C 8.055473 3.775694 9.774226 1.402382 7.837962 28 C 9.883812 4.406269 12.200366 2.424425 9.869615 29 C 9.194395 4.956927 11.009077 2.425332 8.787887 30 C 10.053262 5.215039 12.167427 2.801321 9.763688 31 C 11.286034 6.619654 13.438945 4.229598 10.848377 32 H 4.932053 4.210176 4.841781 5.685541 6.023790 33 H 3.200708 3.813804 6.125281 4.665780 3.870579 34 H 2.644134 4.597196 5.107104 6.059908 4.134403 35 H 6.395688 4.867240 5.722392 4.890382 6.516177 36 H 6.130331 5.780779 4.311368 6.390266 6.561047 37 H 6.992463 4.639013 5.928881 5.348556 7.579848 38 H 3.676107 5.656091 5.115234 5.628952 3.138568 39 H 4.673284 7.271871 3.372147 7.420734 4.257626 40 H 5.014881 8.509364 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837588 5.504517 42 H 1.081204 6.933261 5.138540 8.219879 3.149161 43 H 7.602219 1.080621 9.816620 2.946991 8.460005 44 H 3.135159 8.472835 6.176516 8.523602 1.081474 45 H 8.938642 2.724622 11.328448 2.165072 9.361369 46 H 7.495631 4.041943 8.879671 2.146511 7.179654 47 H 10.709634 5.065158 13.184771 3.407462 10.753388 48 H 9.558039 5.899373 11.170700 3.408667 8.934434 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701857 5.033411 6.817902 6.267664 7.067092 34 H 7.053694 6.561816 8.284140 7.868375 8.649516 35 H 6.246477 4.652197 7.182051 5.841631 7.013045 36 H 7.700601 6.336342 8.755510 7.577657 8.706243 37 H 6.539040 5.498944 7.627083 6.752580 7.724377 38 H 6.922282 5.333579 7.787583 6.409733 7.568161 39 H 8.795599 7.042564 9.686062 8.119219 9.389381 40 H 11.140716 10.255927 12.380699 11.587602 12.590597 41 H 11.208392 9.504684 12.145442 10.585503 11.866444 42 H 9.152763 8.599631 10.284854 9.794230 10.582165 43 H 2.913952 4.322643 4.250368 5.322035 5.296143 44 H 9.590751 8.255462 10.319894 9.086217 10.091751 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387789 3.255223 0.000000 34 H 10.014063 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263553 4.742530 0.000000 36 H 9.983765 2.497023 4.715379 4.521860 1.776177 37 H 9.030406 2.473889 4.856455 4.871169 1.774211 38 H 8.739461 4.031681 2.596254 3.461022 3.486427 39 H 10.539927 4.317404 4.524857 4.582933 3.537712 40 H 13.949322 4.492493 6.144177 4.647853 6.435111 41 H 13.012477 5.803942 6.595761 6.117197 5.550281 42 H 11.860729 4.892952 3.583636 2.543196 6.828780 43 H 6.630066 5.142330 4.653313 5.377849 5.923695 44 H 11.080803 6.955249 4.765035 5.186626 7.111202 45 H 4.579365 6.841125 5.852183 7.031672 6.730780 46 H 4.595074 5.568997 4.604128 6.095504 3.760303 47 H 2.674790 8.952426 7.677619 9.100703 8.212699 48 H 2.674674 8.044441 6.794779 8.420531 6.039836 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164102 4.705044 2.406569 0.000000 40 H 4.929327 6.131866 6.047394 4.950192 0.000000 41 H 4.515278 6.282803 4.761513 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344254 4.655061 43 H 6.816028 5.599308 6.650627 8.332467 9.349280 44 H 7.244551 8.325997 3.662062 4.639129 7.108608 45 H 8.028989 6.785805 7.414407 9.288261 11.167938 46 H 5.482070 4.845220 4.479118 6.044158 9.511466 47 H 9.751584 8.559814 8.797347 10.735282 13.276244 48 H 7.808013 7.138895 6.533508 8.108735 11.938700 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597070 0.000000 44 H 5.766178 4.166474 9.281391 0.000000 45 H 11.638122 9.138397 2.245578 10.004252 0.000000 46 H 8.497705 8.099099 4.796307 7.574095 4.297090 47 H 13.190332 11.064122 4.696865 11.209030 2.451696 48 H 10.539287 10.243619 6.345035 9.119357 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631577107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000496 -0.000002880 -0.000001972 2 9 0.000000289 -0.000002223 -0.000000752 3 9 -0.000000161 0.000001178 -0.000000239 4 8 -0.000000199 0.000001391 0.000000577 5 7 -0.000000067 -0.000000844 0.000002597 6 7 0.000000047 -0.000000196 -0.000001293 7 7 -0.000000289 0.000000205 0.000003604 8 7 -0.000000273 -0.000001020 0.000004892 9 7 -0.000000335 0.000002438 0.000000036 10 6 -0.000000059 0.000000038 0.000000101 11 6 0.000000138 -0.000000363 -0.000001569 12 6 0.000000058 -0.000001240 0.000001236 13 6 -0.000000051 0.000000316 -0.000000035 14 6 0.000000028 0.000001027 -0.000002643 15 6 0.000000112 -0.000001002 -0.000001530 16 6 0.000000187 -0.000000789 -0.000000419 17 6 -0.000000183 0.000001775 0.000000361 18 6 0.000000268 -0.000001057 -0.000001266 19 6 0.000000069 -0.000000559 -0.000000479 20 6 -0.000000234 0.000002101 0.000000220 21 6 0.000000127 -0.000002040 0.000003599 22 6 0.000000381 -0.000002577 -0.000001687 23 6 -0.000000077 0.000000917 -0.000000148 24 6 0.000000110 -0.000000322 -0.000001045 25 6 -0.000000112 0.000000058 0.000004651 26 6 0.000000169 -0.000001164 -0.000001147 27 6 -0.000000100 0.000001240 -0.000000660 28 6 0.000000090 -0.000000468 -0.000000792 29 6 -0.000000273 0.000001968 -0.000000479 30 6 -0.000000186 0.000001090 -0.000000457 31 6 0.000000008 0.000001926 -0.000000316 32 1 0.000000268 -0.000001286 -0.000002003 33 1 0.000000059 -0.000001417 0.000001341 34 1 0.000000241 -0.000002372 0.000000789 35 1 -0.000000097 0.000001923 -0.000002266 36 1 -0.000000009 0.000001441 -0.000002709 37 1 0.000000139 0.000000674 -0.000003817 38 1 -0.000000232 0.000001392 0.000001652 39 1 -0.000000367 0.000002677 0.000000603 40 1 0.000000204 -0.000001469 -0.000000793 41 1 -0.000000396 0.000003223 0.000000484 42 1 0.000000142 -0.000002899 0.000003152 43 1 0.000000488 -0.000003482 -0.000001844 44 1 -0.000000446 0.000001071 0.000005609 45 1 0.000000362 -0.000002373 -0.000001444 46 1 -0.000000185 0.000001888 -0.000000626 47 1 0.000000197 -0.000001103 -0.000000950 48 1 -0.000000345 0.000003183 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 85 DE= 2.05D-11 DEPred=-2.23D-12 R=-9.20D+00 Trust test=-9.20D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 ITU= 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00174 0.00282 0.00310 0.00499 Eigenvalues --- 0.00537 0.01023 0.01224 0.01444 0.01507 Eigenvalues --- 0.01810 0.01869 0.01903 0.01991 0.02068 Eigenvalues --- 0.02101 0.02139 0.02164 0.02169 0.02180 Eigenvalues --- 0.02195 0.02207 0.02213 0.02228 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02318 0.02472 Eigenvalues --- 0.02519 0.02913 0.03396 0.03930 0.04643 Eigenvalues --- 0.04886 0.05063 0.05388 0.05601 0.05673 Eigenvalues --- 0.05745 0.05819 0.06009 0.06674 0.07124 Eigenvalues --- 0.07402 0.08407 0.08913 0.09310 0.12262 Eigenvalues --- 0.13081 0.14397 0.14599 0.15042 0.15413 Eigenvalues --- 0.15959 0.15983 0.16005 0.16011 0.16027 Eigenvalues --- 0.16039 0.16059 0.16217 0.16348 0.16758 Eigenvalues --- 0.18685 0.18984 0.20027 0.21332 0.21570 Eigenvalues --- 0.21962 0.22429 0.22713 0.23404 0.23452 Eigenvalues --- 0.24079 0.24386 0.24564 0.24745 0.24982 Eigenvalues --- 0.25171 0.25601 0.25969 0.26901 0.27381 Eigenvalues --- 0.28025 0.28570 0.29961 0.30376 0.31363 Eigenvalues --- 0.32772 0.33081 0.33905 0.34419 0.34454 Eigenvalues --- 0.34496 0.34594 0.34783 0.35119 0.35239 Eigenvalues --- 0.35353 0.35414 0.35439 0.35505 0.35584 Eigenvalues --- 0.35708 0.35770 0.35877 0.36082 0.36334 Eigenvalues --- 0.37366 0.40985 0.41975 0.42581 0.42903 Eigenvalues --- 0.43385 0.43825 0.44625 0.45527 0.46200 Eigenvalues --- 0.46322 0.46627 0.47355 0.47707 0.47813 Eigenvalues --- 0.48183 0.49417 0.49589 0.51666 0.52254 Eigenvalues --- 0.53369 0.54654 0.55705 0.57199 0.61105 Eigenvalues --- 0.63892 0.64908 1.26927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.22918338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50367 0.49633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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-3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.013494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699177 2.560506 2 9 0 -3.564200 -1.141158 1.726108 3 9 0 -6.997823 -1.095860 -1.446838 4 8 0 -0.865138 0.299123 -1.248612 5 7 0 -2.138697 2.031010 0.744922 6 7 0 1.551834 -1.018681 0.226069 7 7 0 -1.836919 2.740404 -0.362800 8 7 0 -3.519376 3.728110 0.763332 9 7 0 8.662052 0.908734 -1.677669 10 6 0 -1.555353 -0.206448 -0.134777 11 6 0 -0.883252 -1.559367 0.254221 12 6 0 -1.436231 0.798076 1.034090 13 6 0 -3.029949 -0.451151 -0.476844 14 6 0 -0.800254 -2.502892 -0.946787 15 6 0 0.480491 -1.380389 0.864373 16 6 0 -3.962136 -0.902178 0.458132 17 6 0 -3.507678 -0.230928 -1.770222 18 6 0 2.651609 -0.963617 1.052151 19 6 0 -5.296485 -1.126427 0.164171 20 6 0 -4.838470 -0.441976 -2.116408 21 6 0 -3.143265 2.630352 1.400146 22 6 0 2.402605 -1.301798 2.359310 23 6 0 -5.711749 -0.886719 -1.136798 24 6 0 3.948696 -0.565168 0.487645 25 6 0 -2.694779 3.745803 -0.308685 26 6 0 5.109994 -0.509750 1.272898 27 6 0 4.036744 -0.229612 -0.871150 28 6 0 6.322514 -0.131742 0.722090 29 6 0 5.244390 0.149883 -1.433843 30 6 0 6.396708 0.200955 -0.638274 31 6 0 7.645482 0.591149 -1.211238 32 1 0 -1.524008 -2.012518 1.016861 33 1 0 -0.379416 1.029945 1.189508 34 1 0 -1.852713 0.390268 1.955071 35 1 0 -0.145842 -2.084432 -1.712905 36 1 0 -1.791222 -2.664012 -1.378817 37 1 0 -0.399233 -3.470710 -0.635013 38 1 0 -1.068415 1.252722 -1.303720 39 1 0 -2.801788 0.108848 -2.519673 40 1 0 -5.983360 -1.475493 0.925883 41 1 0 -5.196847 -0.267876 -3.124664 42 1 0 -3.555744 2.243167 2.321532 43 1 0 3.085089 -1.341491 3.196198 44 1 0 -2.716530 4.514524 -1.069068 45 1 0 5.073528 -0.764507 2.326817 46 1 0 3.139940 -0.270953 -1.478788 47 1 0 7.214229 -0.092693 1.338445 48 1 0 5.301376 0.407470 -2.486114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595117 4.267119 6.292463 0.000000 5 N 5.055895 3.613507 6.179986 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122987 4.815584 7 N 5.912182 4.734297 6.521273 2.772882 1.349577 8 N 7.136035 4.963740 6.344693 4.780256 2.187867 9 N 9.345860 12.855699 15.789343 9.556310 11.125854 10 C 3.848756 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653904 2.961042 6.377563 2.405376 1.448173 13 C 5.008000 2.369500 4.135282 2.417632 2.906573 14 C 3.918423 4.078981 6.374924 2.818971 5.020914 15 C 1.746932 4.142384 7.832486 3.015988 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248912 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254760 9.968649 4.388113 5.657668 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937846 3.808901 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124275 5.859802 23 C 7.489973 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636044 11.128798 5.189854 6.622891 25 C 7.053705 5.364575 6.576723 4.013808 2.088021 26 C 4.698070 8.708945 12.423354 6.535633 7.699204 27 C 4.973003 8.083998 11.083477 4.944743 6.771866 28 C 6.072586 9.988699 13.530157 7.465364 8.733276 29 C 6.289890 9.446870 12.305439 6.114157 7.924369 30 C 6.761256 10.325273 13.481430 7.288111 8.838295 31 C 8.185532 11.716905 14.742044 8.515711 10.081166 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256686 3.891590 7.434559 2.591227 2.072404 34 H 3.393027 2.308003 6.344582 3.353684 2.058709 35 H 4.383506 4.939813 6.928038 2.532645 5.191266 36 H 4.786755 3.886270 5.438053 3.107210 5.164711 37 H 3.830553 4.584618 7.059770 3.847754 5.932864 38 H 5.192005 4.597768 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843702 3.436315 6.098985 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168651 6.683596 44 H 7.988051 6.365398 7.067432 4.607547 3.129264 45 H 4.428413 8.666780 12.651789 7.013042 7.895156 46 H 4.905289 7.481585 10.171319 4.051990 6.173162 47 H 6.770903 10.836240 14.517113 8.492500 9.609350 48 H 7.114109 9.936775 12.434242 6.290393 8.272252 6 7 8 9 10 6 N 0.000000 7 N 5.095207 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608833 10.738355 12.739488 0.000000 10 C 3.231802 2.969042 4.488288 10.393244 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589155 2.425797 3.605261 10.456634 1.545803 13 C 4.670002 3.409157 4.386776 11.831913 1.533403 14 C 3.018409 5.376604 7.010244 10.085069 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520082 4.296380 4.661411 12.931016 2.574527 17 C 5.495853 3.687966 4.700321 12.223326 2.546930 18 C 1.376571 5.989051 7.757369 6.861708 4.436286 19 C 6.849447 5.215236 5.204195 14.225857 3.864169 20 C 6.830503 4.712961 5.236653 13.575013 3.842030 21 C 6.061176 2.196960 1.323656 12.320813 3.595120 22 C 2.314019 6.459322 7.932023 7.769448 4.804757 23 C 7.391513 5.363712 5.451022 14.495598 4.329254 24 C 2.453373 6.717395 8.618604 5.392281 5.550734 25 C 6.404686 1.322755 1.352588 11.785614 4.116895 26 C 3.743710 7.842105 9.627313 4.830638 6.819120 27 C 2.828656 6.601463 8.685047 4.831126 5.640419 28 C 4.877713 8.717944 10.571801 3.509255 7.924683 29 C 4.213765 7.615961 9.717762 3.509376 6.931887 30 C 5.070246 8.620748 10.617629 2.590961 7.978393 31 C 6.464514 9.759870 11.764077 1.162684 9.297865 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975703 2.731235 4.161859 9.485966 2.159913 34 H 4.070077 3.300896 3.916529 11.136691 2.193617 35 H 2.788826 5.287870 7.162271 9.302649 2.829140 36 H 4.056945 5.499281 6.959493 11.051008 2.764578 37 H 3.249704 6.381142 7.969546 10.117982 3.498893 38 H 3.790150 1.920710 4.050612 9.743724 1.932024 39 H 5.269198 3.536688 4.938838 11.522517 2.709380 40 H 7.581397 6.052064 5.759785 15.064897 4.726809 41 H 7.572042 5.288361 5.822227 13.983822 4.712078 42 H 6.412330 3.226026 2.152757 12.924738 4.004452 43 H 3.358086 7.318094 8.674022 7.740841 5.823867 44 H 7.107227 2.102387 2.149581 11.951746 4.950637 45 H 4.108536 8.201994 9.821715 5.631443 7.093161 46 H 2.446981 5.923076 8.084931 5.650215 4.884292 47 H 5.844446 9.635556 11.407873 3.492276 8.893194 48 H 4.842407 7.804248 9.969515 3.492706 7.274642 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871116 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451328 5.905976 4.275568 2.218719 19 C 4.435333 4.400231 2.450323 4.831664 5.824795 20 C 4.744702 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431823 22 C 3.910831 4.571907 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581619 7.045901 5.325871 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679858 8.326086 6.620472 4.728341 27 C 5.219297 5.885536 7.081151 5.345098 4.121075 28 C 7.360712 7.820488 9.434407 7.690340 5.975668 29 C 6.581724 7.151332 8.351154 6.619076 5.506202 30 C 7.542751 8.031705 9.450564 7.694298 6.305570 31 C 8.916927 9.357447 10.751304 8.998526 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130448 3.647094 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629558 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920041 6.387465 5.616464 43 H 4.944737 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356939 6.818340 8.580504 6.945486 4.859428 46 H 4.566115 5.329045 6.253311 4.559573 3.714017 47 H 8.300353 8.701526 10.409945 8.675441 6.872127 48 H 7.044679 7.611817 8.613093 6.933226 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286135 6.827758 4.503041 4.967804 22 C 6.654630 7.289118 1.372965 8.007833 8.555963 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797896 1.469647 9.267849 9.165727 25 C 4.878313 4.314081 7.253577 5.543564 5.039918 26 C 9.117094 9.143445 2.509658 10.483529 10.510182 27 C 8.136425 7.597804 2.481219 9.433204 8.964663 28 C 10.316845 10.141703 3.778426 11.674837 11.520455 29 C 9.457618 8.766804 3.760660 10.737443 10.123253 30 C 10.474954 9.978210 4.270776 11.795619 11.350218 31 C 11.821743 11.197376 5.699034 13.127693 12.559288 32 H 2.736696 3.857051 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123421 4.789278 4.167404 5.117062 35 H 4.547002 3.839362 4.089925 5.565098 4.988109 36 H 3.345342 3.003218 5.342256 4.126966 3.842812 37 H 4.526212 4.631124 4.294144 5.487935 5.574458 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152400 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781832 7.101128 4.363319 5.343285 43 H 7.573202 8.328461 2.219827 8.915730 9.582051 44 H 5.764073 4.861774 7.957795 6.324348 5.492399 45 H 9.227901 9.524050 2.744105 10.599302 10.867105 46 H 7.388478 6.654124 2.669064 8.637386 8.005675 47 H 11.240167 11.164327 4.653813 12.608152 12.542948 48 H 9.807977 8.861121 4.628225 11.031388 10.182078 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831980 2.536957 9.801347 0.000000 25 C 2.089372 7.653744 5.590004 7.959546 0.000000 26 C 8.831349 3.022844 11.093190 1.402964 9.029155 27 C 8.055476 3.775694 9.774225 1.402382 7.837965 28 C 9.883820 4.406269 12.200367 2.424425 9.869622 29 C 9.194399 4.956927 11.009077 2.425332 8.787891 30 C 10.053269 5.215039 12.167427 2.801321 9.763694 31 C 11.286041 6.619654 13.438945 4.229598 10.848384 32 H 4.932052 4.210176 4.841781 5.685541 6.023790 33 H 3.200708 3.813804 6.125282 4.665785 3.870578 34 H 2.644134 4.597198 5.107104 6.059912 4.134403 35 H 6.395687 4.867240 5.722389 4.890381 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561047 37 H 6.992463 4.639014 5.928880 5.348554 7.579847 38 H 3.676107 5.656089 5.115235 5.628953 3.138568 39 H 4.673283 7.271871 3.372147 7.420734 4.257625 40 H 5.014881 8.509366 2.162193 9.983311 6.292922 41 H 5.752463 9.428395 2.144692 9.837587 5.504517 42 H 1.081204 6.933263 5.138540 8.219885 3.149161 43 H 7.602219 1.080621 9.816620 2.946991 8.460003 44 H 3.135159 8.472834 6.176516 8.523606 1.081474 45 H 8.938650 2.724622 11.328449 2.165072 9.361376 46 H 7.495632 4.041943 8.879670 2.146511 7.179654 47 H 10.709644 5.065158 13.184772 3.407462 10.753396 48 H 9.558043 5.899373 11.170698 3.408667 8.934437 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701863 5.033415 6.817908 6.267669 7.067098 34 H 7.053700 6.561819 8.284146 7.868379 8.649521 35 H 6.246475 4.652196 7.182049 5.841630 7.013043 36 H 7.700599 6.336341 8.755508 7.577657 8.706241 37 H 6.539036 5.498943 7.627079 6.752578 7.724374 38 H 6.922284 5.333580 7.787585 6.409734 7.568163 39 H 8.795599 7.042563 9.686062 8.119217 9.389380 40 H 11.140718 10.255927 12.380701 11.587603 12.590598 41 H 11.208392 9.504682 12.145441 10.585501 11.866442 42 H 9.152771 8.599635 10.284863 9.794235 10.582173 43 H 2.913952 4.322643 4.250368 5.322035 5.296144 44 H 9.590757 8.255465 10.319901 9.086220 10.091757 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387795 3.255223 0.000000 34 H 10.014068 2.600320 1.779291 0.000000 35 H 8.253189 3.058780 4.263555 4.742530 0.000000 36 H 9.983764 2.497023 4.715380 4.521860 1.776177 37 H 9.030403 2.473890 4.856456 4.871169 1.774211 38 H 8.739464 4.031682 2.596255 3.461022 3.486427 39 H 10.539926 4.317405 4.524857 4.582933 3.537711 40 H 13.949324 4.492493 6.144177 4.647854 6.435109 41 H 13.012476 5.803943 6.595761 6.117197 5.550279 42 H 11.860737 4.892951 3.583636 2.543196 6.828779 43 H 6.630066 5.142330 4.653312 5.377850 5.923695 44 H 11.080810 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852190 7.031679 6.730778 46 H 4.595074 5.568997 4.604130 6.095506 3.760303 47 H 2.674790 8.952426 7.677626 9.100710 8.212697 48 H 2.674674 8.044441 6.794783 8.420535 6.039835 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164103 4.705045 2.406569 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515278 6.282802 4.761513 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344253 4.655061 43 H 6.816028 5.599308 6.650625 8.332466 9.349282 44 H 7.244551 8.325997 3.662061 4.639128 7.108609 45 H 8.028987 6.785800 7.414410 9.288262 11.167941 46 H 5.482070 4.845220 4.479117 6.044156 9.511466 47 H 9.751582 8.559810 8.797350 10.735282 13.276246 48 H 7.808012 7.138893 6.533509 8.108733 11.938699 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281389 0.000000 45 H 11.638122 9.138406 2.245579 10.004259 0.000000 46 H 8.497702 8.099100 4.796307 7.574094 4.297090 47 H 13.190331 11.064132 4.696865 11.209038 2.451696 48 H 10.539285 10.243623 6.345035 9.119360 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760695 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2630774270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2835 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000002927 -0.000001937 2 9 0.000000289 -0.000002217 -0.000000755 3 9 -0.000000170 0.000001189 -0.000000235 4 8 -0.000000206 0.000001366 0.000000572 5 7 -0.000000051 -0.000000931 0.000002647 6 7 0.000000069 -0.000000156 -0.000001222 7 7 -0.000000293 0.000000175 0.000003620 8 7 -0.000000217 -0.000001018 0.000004872 9 7 -0.000000390 0.000002444 0.000000068 10 6 -0.000000055 0.000000034 0.000000102 11 6 0.000000122 -0.000000354 -0.000001556 12 6 0.000000054 -0.000001235 0.000001223 13 6 -0.000000088 0.000000299 -0.000000028 14 6 0.000000032 0.000001013 -0.000002654 15 6 0.000000204 -0.000000989 -0.000001578 16 6 0.000000181 -0.000000774 -0.000000461 17 6 -0.000000149 0.000001766 0.000000397 18 6 0.000000217 -0.000001048 -0.000001369 19 6 0.000000111 -0.000000543 -0.000000451 20 6 -0.000000239 0.000002102 0.000000196 21 6 0.000000155 -0.000001988 0.000003540 22 6 0.000000410 -0.000002577 -0.000001700 23 6 -0.000000097 0.000000905 -0.000000129 24 6 0.000000119 -0.000000327 -0.000001049 25 6 -0.000000218 0.000000144 0.000004669 26 6 0.000000108 -0.000001159 -0.000001171 27 6 -0.000000136 0.000001195 -0.000000608 28 6 0.000000063 -0.000000494 -0.000000629 29 6 -0.000000419 0.000001941 -0.000000543 30 6 -0.000000271 0.000001072 -0.000000413 31 6 0.000000283 0.000001995 -0.000000445 32 1 0.000000272 -0.000001283 -0.000002003 33 1 0.000000066 -0.000001420 0.000001338 34 1 0.000000248 -0.000002371 0.000000779 35 1 -0.000000096 0.000001925 -0.000002258 36 1 -0.000000005 0.000001444 -0.000002706 37 1 0.000000136 0.000000676 -0.000003817 38 1 -0.000000239 0.000001387 0.000001670 39 1 -0.000000356 0.000002674 0.000000593 40 1 0.000000203 -0.000001461 -0.000000797 41 1 -0.000000405 0.000003222 0.000000472 42 1 0.000000148 -0.000002892 0.000003151 43 1 0.000000498 -0.000003489 -0.000001835 44 1 -0.000000445 0.000001058 0.000005616 45 1 0.000000366 -0.000002354 -0.000001452 46 1 -0.000000160 0.000001875 -0.000000621 47 1 0.000000225 -0.000001073 -0.000000952 48 1 -0.000000318 0.000003183 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000044 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 86 DE= -4.64D-11 DEPred=-1.01D-12 R= 4.58D+01 Trust test= 4.58D+01 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 ITU= -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00175 0.00277 0.00312 0.00500 Eigenvalues --- 0.00537 0.01024 0.01222 0.01453 0.01507 Eigenvalues --- 0.01808 0.01869 0.01901 0.01994 0.02066 Eigenvalues --- 0.02097 0.02138 0.02164 0.02170 0.02182 Eigenvalues --- 0.02194 0.02208 0.02213 0.02227 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02319 0.02473 Eigenvalues --- 0.02520 0.02916 0.03411 0.03935 0.04626 Eigenvalues --- 0.04893 0.05066 0.05397 0.05602 0.05677 Eigenvalues --- 0.05768 0.05815 0.06025 0.06666 0.07131 Eigenvalues --- 0.07441 0.08413 0.08911 0.09313 0.12259 Eigenvalues --- 0.13048 0.14384 0.14561 0.15140 0.15408 Eigenvalues --- 0.15956 0.15983 0.16005 0.16011 0.16027 Eigenvalues --- 0.16039 0.16070 0.16215 0.16330 0.16779 Eigenvalues --- 0.18684 0.19066 0.20049 0.21347 0.21637 Eigenvalues --- 0.21963 0.22430 0.22715 0.23395 0.23459 Eigenvalues --- 0.24081 0.24392 0.24586 0.24742 0.24983 Eigenvalues --- 0.25174 0.25605 0.25967 0.26908 0.27390 Eigenvalues --- 0.27990 0.28620 0.29961 0.30384 0.31384 Eigenvalues --- 0.32769 0.33057 0.33917 0.34421 0.34454 Eigenvalues --- 0.34496 0.34594 0.34780 0.35122 0.35240 Eigenvalues --- 0.35356 0.35414 0.35443 0.35506 0.35586 Eigenvalues --- 0.35718 0.35778 0.35888 0.36088 0.36341 Eigenvalues --- 0.37368 0.41132 0.42000 0.42582 0.42828 Eigenvalues --- 0.43351 0.43897 0.44639 0.45529 0.46197 Eigenvalues --- 0.46318 0.46620 0.47361 0.47708 0.47821 Eigenvalues --- 0.48215 0.49421 0.49618 0.51725 0.52265 Eigenvalues --- 0.53363 0.54663 0.55696 0.57195 0.61108 Eigenvalues --- 0.63924 0.64895 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.05912002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.93774035D-04 Skip linear search -- no minimum in search direction. 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 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49965 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89637 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14386 0.00000 0.00000 0.00000 0.00000 2.14386 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00710 0.00000 0.00000 -0.00000 -0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12183 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02478 0.00000 0.00000 0.00001 0.00001 -0.02477 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04302 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12417 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 0.00000 0.00001 0.00001 -0.92487 D31 1.24384 0.00000 0.00000 0.00001 0.00001 1.24385 D32 -2.99117 0.00000 0.00000 0.00001 0.00001 -2.99116 D33 -2.99539 0.00000 0.00000 0.00001 0.00001 -2.99538 D34 -0.82667 0.00000 0.00000 0.00001 0.00001 -0.82666 D35 1.22151 0.00000 0.00000 0.00001 0.00001 1.22152 D36 1.17174 0.00000 0.00000 0.00001 0.00001 1.17175 D37 -2.94272 0.00000 0.00000 0.00001 0.00001 -2.94271 D38 -0.89455 0.00000 0.00000 0.00001 0.00001 -0.89454 D39 1.16641 0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01914 D42 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04931 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11719 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91644 0.00000 0.00000 0.00002 0.00002 1.91646 D64 -1.25247 0.00000 0.00000 0.00002 0.00002 -1.25245 D65 -2.18635 0.00000 0.00000 0.00002 0.00002 -2.18633 D66 0.92792 0.00000 0.00000 0.00002 0.00002 0.92795 D67 -0.12143 0.00000 0.00000 0.00002 0.00002 -0.12141 D68 2.99285 0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 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0.00124 D103 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000031 0.000004 NO Predicted change in Energy=-7.590516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751185 -1.699237 2.560489 2 9 0 -3.564191 -1.141140 1.726119 3 9 0 -6.997841 -1.095833 -1.446797 4 8 0 -0.865143 0.299097 -1.248635 5 7 0 -2.138667 2.031007 0.744902 6 7 0 1.551827 -1.018690 0.226066 7 7 0 -1.836895 2.740390 -0.362829 8 7 0 -3.519325 3.728124 0.763320 9 7 0 8.662032 0.908812 -1.677635 10 6 0 -1.555351 -0.206462 -0.134790 11 6 0 -0.883258 -1.559384 0.254210 12 6 0 -1.436210 0.798068 1.034071 13 6 0 -3.029952 -0.451155 -0.476843 14 6 0 -0.800266 -2.502911 -0.946797 15 6 0 0.480485 -1.380414 0.864363 16 6 0 -3.962135 -0.902166 0.458145 17 6 0 -3.507689 -0.230938 -1.770219 18 6 0 2.651602 -0.963639 1.052147 19 6 0 -5.296489 -1.126405 0.164197 20 6 0 -4.838487 -0.441976 -2.116392 21 6 0 -3.143218 2.630366 1.400136 22 6 0 2.402601 -1.301848 2.359299 23 6 0 -5.711762 -0.886702 -1.136770 24 6 0 3.948687 -0.565171 0.487649 25 6 0 -2.694742 3.745801 -0.308708 26 6 0 5.109980 -0.509740 1.272908 27 6 0 4.036736 -0.229608 -0.871144 28 6 0 6.322498 -0.131712 0.722107 29 6 0 5.244380 0.149906 -1.433830 30 6 0 6.396693 0.200992 -0.638255 31 6 0 7.645464 0.591208 -1.211211 32 1 0 -1.524017 -2.012530 1.016851 33 1 0 -0.379392 1.029927 1.189478 34 1 0 -1.852688 0.390269 1.955057 35 1 0 -0.145848 -2.084457 -1.712913 36 1 0 -1.791235 -2.664023 -1.378828 37 1 0 -0.399255 -3.470732 -0.635020 38 1 0 -1.068412 1.252698 -1.303746 39 1 0 -2.801803 0.108826 -2.519678 40 1 0 -5.983361 -1.475458 0.925918 41 1 0 -5.196871 -0.267880 -3.124646 42 1 0 -3.555689 2.243193 2.321530 43 1 0 3.085086 -1.341558 3.196186 44 1 0 -2.716494 4.514516 -1.069096 45 1 0 5.073512 -0.764499 2.326826 46 1 0 3.139937 -0.270960 -1.478787 47 1 0 7.214209 -0.092651 1.338467 48 1 0 5.301367 0.407498 -2.486100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430589 0.000000 3 F 8.744704 4.675404 0.000000 4 O 4.595136 4.267119 6.292462 0.000000 5 N 5.055920 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332804 8.712132 3.122986 4.815557 7 N 5.912211 4.734293 6.521269 2.772881 1.349577 8 N 7.136058 4.963742 6.344703 4.780259 2.187867 9 N 9.345861 12.855675 15.789348 9.556299 11.125786 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830174 3.086883 6.363680 2.390151 3.835067 12 C 3.653927 2.961040 6.377562 2.405376 1.448173 13 C 5.008003 2.369500 4.135282 2.417631 2.906575 14 C 3.918411 4.078992 6.374935 2.818965 5.020914 15 C 1.746932 4.142376 7.832484 3.015996 4.302560 16 C 5.222123 1.350269 3.589125 3.734634 3.465656 17 C 6.248916 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254744 9.968648 4.388119 5.657648 19 C 6.530293 2.332525 2.343253 4.864667 4.503144 20 C 7.395833 4.108229 2.353443 4.133964 4.646684 21 C 5.937867 3.808903 6.070231 4.200051 1.340778 22 C 1.710430 6.002445 10.143822 5.124291 5.859805 23 C 7.489969 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636025 11.128798 5.189855 6.622854 25 C 7.053733 5.364574 6.576725 4.013809 2.088021 26 C 4.698070 8.708921 12.423350 6.535632 7.699160 27 C 4.973003 8.083982 11.083484 4.944739 6.771823 28 C 6.072586 9.988673 13.530155 7.465360 8.733223 29 C 6.289890 9.446851 12.305446 6.114150 7.924317 30 C 6.761257 10.325250 13.481433 7.288103 8.838238 31 C 8.185533 11.716881 14.742048 8.515701 10.081102 32 H 2.767222 2.329097 6.072285 3.303053 4.099017 33 H 3.256718 3.891588 7.434559 2.591228 2.072404 34 H 3.393043 2.308001 6.344581 3.353684 2.058709 35 H 4.383495 4.939823 6.928059 2.532641 5.191265 36 H 4.786746 3.886289 5.438068 3.107198 5.164712 37 H 3.830534 4.584626 7.059778 3.847751 5.932864 38 H 5.192029 4.597767 6.379199 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933687 2.569917 2.608267 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441589 42 H 5.843717 3.436320 6.098999 4.874898 2.130430 43 H 2.445228 6.812793 11.103292 6.168670 6.683606 44 H 7.988080 6.365396 7.067433 4.607548 3.129264 45 H 4.428413 8.666753 12.651781 7.013043 7.895116 46 H 4.905289 7.481575 10.171331 4.051986 6.173127 47 H 6.770903 10.836212 14.517108 8.492495 9.609294 48 H 7.114109 9.936760 12.434254 6.290383 8.272198 6 7 8 9 10 6 N 0.000000 7 N 5.095185 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608834 10.738290 12.739397 0.000000 10 C 3.231793 2.969041 4.488292 10.393225 0.000000 11 C 2.494550 4.447271 5.930075 10.046720 1.559945 12 C 3.589129 2.425797 3.605261 10.456582 1.545803 13 C 4.669998 3.409156 4.386783 11.831902 1.533403 14 C 3.018420 5.376600 7.010249 10.085091 2.550135 15 C 1.298477 4.884391 6.488903 8.867921 2.553645 16 C 5.520074 4.296377 4.661416 12.931002 2.574526 17 C 5.495854 3.687966 4.700333 12.223327 2.546930 18 C 1.376571 5.989039 7.757345 6.861709 4.436281 19 C 6.849443 5.215232 5.204201 14.225849 3.864169 20 C 6.830506 4.712960 5.236665 13.575019 3.842030 21 C 6.061147 2.196959 1.323656 12.320729 3.595123 22 C 2.314019 6.459334 7.932023 7.769449 4.804762 23 C 7.391513 5.363709 5.451032 14.495598 4.329254 24 C 2.453373 6.717366 8.618560 5.392282 5.550724 25 C 6.404662 1.322755 1.352588 11.785533 4.116897 26 C 3.743710 7.842070 9.627257 4.830638 6.819108 27 C 2.828656 6.601426 8.684998 4.831127 5.640408 28 C 4.877713 8.717898 10.571732 3.509255 7.924668 29 C 4.213765 7.615912 9.717697 3.509376 6.931872 30 C 5.070246 8.620695 10.617556 2.590961 7.978377 31 C 6.464515 9.759809 11.763993 1.162684 9.297848 32 H 3.327743 4.958997 6.082815 10.933896 2.142228 33 H 2.975668 2.731237 4.161858 9.485903 2.159913 34 H 4.070049 3.300896 3.916529 11.136637 2.193617 35 H 2.788835 5.287865 7.162275 9.302669 2.829141 36 H 4.056953 5.499275 6.959500 11.051028 2.764576 37 H 3.249723 6.381139 7.969550 10.118022 3.498893 38 H 3.790142 1.920709 4.050614 9.743695 1.932024 39 H 5.269202 3.536690 4.938850 11.522522 2.709380 40 H 7.581391 6.052059 5.759790 15.064885 4.726809 41 H 7.572048 5.288361 5.822241 13.983835 4.712078 42 H 6.412299 3.226026 2.152757 12.924651 4.004456 43 H 3.358086 7.318114 8.674028 7.740841 5.823874 44 H 7.107206 2.102387 2.149581 11.951664 4.950638 45 H 4.108536 8.201964 9.821662 5.631443 7.093150 46 H 2.446980 5.923043 8.084892 5.650216 4.884283 47 H 5.844446 9.635508 11.407798 3.492276 8.893178 48 H 4.842407 7.804195 9.969449 3.492706 7.274627 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066278 0.000000 15 C 1.504697 2.906597 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812305 4.486715 17 C 3.570815 3.635095 1.396262 3.629054 4.916081 18 C 3.672445 4.451308 5.905972 4.275574 2.218719 19 C 4.435334 4.400230 2.450323 4.831677 5.824791 20 C 4.744701 4.799855 2.441106 4.682161 6.169038 21 C 4.896383 2.530849 3.609938 6.111305 5.431817 22 C 3.910830 4.571909 6.187085 4.757224 2.436296 23 C 5.069692 5.082454 2.795945 5.174072 6.526271 24 C 4.938688 5.581587 7.045896 5.325882 3.582591 25 C 5.634122 3.475067 4.213677 6.560686 6.142983 26 C 6.169149 6.679821 8.326077 6.620486 4.728341 27 C 5.219298 5.885500 7.081147 5.345112 4.121075 28 C 7.360713 7.820445 9.434397 7.690357 5.975668 29 C 6.581725 7.151289 8.351148 6.619093 5.506202 30 C 7.542752 8.031659 9.450555 7.694317 6.305571 31 C 8.916928 9.357398 10.751295 8.998547 7.715713 32 H 1.094319 2.812021 2.633791 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149910 2.579696 34 H 2.762937 1.089940 2.829856 4.230702 3.125481 35 H 2.165421 4.185678 3.537457 1.091009 2.744143 36 H 2.170591 4.234879 2.691614 1.092990 3.440970 37 H 2.162925 4.699340 4.007922 1.093020 2.718736 38 H 3.220142 2.409845 2.726632 3.782052 3.746073 39 H 3.762738 3.868983 2.130447 3.647091 4.943985 40 H 5.144831 5.084997 3.426304 5.605996 6.464838 41 H 5.629557 5.707341 3.426366 5.391524 7.027254 42 H 5.086776 2.870215 3.920052 6.387474 5.616455 43 H 4.944737 5.449299 7.188717 5.797328 3.496120 44 H 6.481061 4.458074 5.010680 7.275381 6.979194 45 H 6.356940 6.818307 8.580494 6.945498 4.859428 46 H 4.566115 5.329014 6.253310 4.559585 3.714017 47 H 8.300354 8.701482 10.409933 8.675459 6.872128 48 H 7.044680 7.611774 8.613088 6.933244 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640643 6.814651 0.000000 19 C 1.384626 2.782738 7.999194 0.000000 20 C 2.758261 1.391184 8.149429 2.424726 0.000000 21 C 3.746565 4.286146 6.827731 4.503048 4.967815 22 C 6.654623 7.289122 1.372965 8.007824 8.555965 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918052 7.797899 1.469647 9.267841 9.165731 25 C 4.878314 4.314087 7.253561 5.543565 5.039924 26 C 9.117079 9.143445 2.509658 10.483517 10.510183 27 C 8.136418 7.597809 2.481219 9.433201 8.964671 28 C 10.316829 10.141702 3.778426 11.674825 11.520456 29 C 9.457608 8.766808 3.760660 10.737439 10.123261 30 C 10.474941 9.978211 4.270776 11.795610 11.350223 31 C 11.821730 11.197377 5.699035 13.127685 12.559294 32 H 2.736692 3.857043 4.305486 3.967844 4.823853 33 H 4.135684 4.487297 3.630439 5.466152 5.742717 34 H 2.891522 4.123422 4.789252 4.167402 5.117062 35 H 4.547016 3.839374 4.089929 5.565116 4.988125 36 H 3.345359 3.003216 5.342261 4.126985 3.842816 37 H 4.526220 4.631124 4.294157 5.487944 5.574460 38 H 4.015138 2.892896 4.929593 5.068691 4.212573 39 H 3.352001 1.084161 6.606643 3.866839 2.148047 40 H 2.152401 3.866126 8.651039 1.083443 3.410934 41 H 3.842302 2.165450 8.917859 3.400511 1.084124 42 H 3.678408 4.781844 7.101096 4.363331 5.343300 43 H 7.573194 8.328466 2.219827 8.915720 9.582053 44 H 5.764073 4.861779 7.957783 6.324348 5.492404 45 H 9.227884 9.524047 2.744104 10.599286 10.867102 46 H 7.388474 6.654132 2.669064 8.637388 8.005687 47 H 11.240149 11.164325 4.653813 12.608137 12.542948 48 H 9.807971 8.861127 4.628225 11.031387 10.182089 21 22 23 24 25 21 C 0.000000 22 C 6.865742 0.000000 23 C 5.040147 8.845210 0.000000 24 C 7.831935 2.536957 9.801346 0.000000 25 C 2.089372 7.653753 5.590007 7.959510 0.000000 26 C 8.831293 3.022844 11.093185 1.402964 9.029110 27 C 8.055428 3.775694 9.774229 1.402382 7.837922 28 C 9.883753 4.406269 12.200363 2.424425 9.869564 29 C 9.194338 4.956927 11.009081 2.425332 8.787834 30 C 10.053199 5.215039 12.167427 2.801321 9.763630 31 C 11.285964 6.619654 13.438946 4.229598 10.848310 32 H 4.932059 4.210174 4.841774 5.685542 6.023792 33 H 3.200706 3.813809 6.125281 4.665744 3.870579 34 H 2.644133 4.597190 5.107103 6.059876 4.134403 35 H 6.395691 4.867236 5.722408 4.890391 6.516177 36 H 6.130339 5.780777 4.311380 6.390275 6.561046 37 H 6.992467 4.639009 5.928887 5.348576 7.579848 38 H 3.676108 5.656106 5.115234 5.628945 3.138569 39 H 4.673294 7.271880 3.372147 7.420741 4.257633 40 H 5.014886 8.509353 2.162193 9.983300 6.292921 41 H 5.752475 9.428400 2.144692 9.837595 5.504524 42 H 1.081204 6.933251 5.138554 8.219835 3.149161 43 H 7.602221 1.080621 9.816616 2.946991 8.460019 44 H 3.135160 8.472846 6.176518 8.523574 1.081474 45 H 8.938597 2.724622 11.328440 2.165072 9.361336 46 H 7.495594 4.041943 8.879678 2.146510 7.179619 47 H 10.709571 5.065158 13.184765 3.407462 10.753335 48 H 9.557981 5.899373 11.170706 3.408667 8.934376 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401205 0.000000 31 C 3.716398 3.716491 2.451647 2.451431 1.428278 32 H 6.806898 6.137207 8.074165 7.516193 8.389082 33 H 5.701819 5.033367 6.817857 6.267615 7.067041 34 H 7.053658 6.561782 8.284099 7.868336 8.649473 35 H 6.246487 4.652210 7.182064 5.841646 7.013060 36 H 7.700611 6.336353 8.755523 7.577671 8.706258 37 H 6.539062 5.498969 7.627110 6.752609 7.724408 38 H 6.922273 5.333565 7.787568 6.409713 7.568141 39 H 8.795604 7.042572 9.686067 8.119225 9.389386 40 H 11.140702 10.255922 12.380685 11.587596 12.590586 41 H 11.208397 9.504696 12.145448 10.585515 11.866453 42 H 9.152709 8.599584 10.284790 9.794172 10.582100 43 H 2.913951 4.322643 4.250368 5.322035 5.296143 44 H 9.590716 8.255424 10.319846 9.086164 10.091694 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392626 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788927 0.000000 33 H 8.387735 3.255228 0.000000 34 H 10.014017 2.600326 1.779291 0.000000 35 H 8.253208 3.058780 4.263544 4.742529 0.000000 36 H 9.983783 2.497024 4.715376 4.521865 1.776177 37 H 9.030441 2.473888 4.856452 4.871170 1.774211 38 H 8.739438 4.031682 2.596256 3.461022 3.486423 39 H 10.539932 4.317398 4.524858 4.582934 3.537719 40 H 13.949312 4.492490 6.144175 4.647851 6.435127 41 H 13.012488 5.803934 6.595762 6.117197 5.550295 42 H 11.860656 4.892960 3.583632 2.543196 6.828785 43 H 6.630066 5.142328 4.653324 5.377847 5.923689 44 H 11.080737 6.955250 4.765036 5.186625 7.111200 45 H 4.579365 6.841126 5.852152 7.031639 6.730788 46 H 4.595075 5.568998 4.604087 6.095474 3.760315 47 H 2.674790 8.952427 7.677575 9.100660 8.212713 48 H 2.674674 8.044443 6.794728 8.420492 6.039852 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817235 0.000000 39 H 3.164092 4.705041 2.406569 0.000000 40 H 4.929347 6.131875 6.047393 4.950192 0.000000 41 H 4.515278 6.282804 4.761513 2.498849 4.299288 42 H 6.394273 7.166116 4.506691 5.344265 4.655071 43 H 6.816023 5.599300 6.650647 8.332477 9.349267 44 H 7.244547 8.325996 3.662062 4.639135 7.108607 45 H 8.028998 6.785824 7.414402 9.288265 11.167920 46 H 5.482079 4.845241 4.479103 6.044167 9.511466 47 H 9.751598 8.559843 8.797332 10.735286 13.276227 48 H 7.808028 7.138926 6.533484 8.108742 11.938697 41 42 43 44 45 41 H 0.000000 42 H 6.217700 0.000000 43 H 10.473611 7.597063 0.000000 44 H 5.766183 4.166474 9.281410 0.000000 45 H 11.638124 9.138345 2.245578 10.004223 0.000000 46 H 8.497719 8.099061 4.796307 7.574061 4.297090 47 H 13.190337 11.064054 4.696865 11.208979 2.451697 48 H 10.539302 10.243561 6.345035 9.119298 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636578322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 809 236. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000575 -0.000002794 -0.000001993 2 9 0.000000304 -0.000002255 -0.000000637 3 9 -0.000000102 0.000001180 -0.000000229 4 8 -0.000000123 0.000001386 0.000000574 5 7 -0.000000178 -0.000000804 0.000002666 6 7 0.000000089 -0.000000242 -0.000001459 7 7 -0.000000215 0.000000418 0.000003430 8 7 -0.000000293 -0.000001136 0.000005020 9 7 -0.000000233 0.000002438 -0.000000012 10 6 0.000000006 0.000000096 0.000000061 11 6 0.000000180 -0.000000434 -0.000001544 12 6 0.000000126 -0.000001398 0.000001239 13 6 0.000000089 0.000000387 -0.000000056 14 6 0.000000023 0.000001046 -0.000002654 15 6 0.000000007 -0.000001020 -0.000001433 16 6 0.000000072 -0.000000818 -0.000000344 17 6 -0.000000345 0.000001797 0.000000169 18 6 0.000000309 -0.000001022 -0.000001085 19 6 -0.000000089 -0.000000585 -0.000000579 20 6 -0.000000228 0.000002084 0.000000310 21 6 -0.000000037 -0.000001951 0.000003652 22 6 0.000000302 -0.000002620 -0.000001693 23 6 -0.000000013 0.000000933 -0.000000176 24 6 0.000000052 -0.000000312 -0.000001088 25 6 0.000000008 -0.000000052 0.000004556 26 6 0.000000343 -0.000001157 -0.000001122 27 6 -0.000000040 0.000001308 -0.000000718 28 6 0.000000113 -0.000000399 -0.000001073 29 6 0.000000048 0.000002010 -0.000000331 30 6 -0.000000057 0.000001132 -0.000000574 31 6 -0.000000577 0.000001768 -0.000000059 32 1 0.000000255 -0.000001277 -0.000001991 33 1 0.000000110 -0.000001418 0.000001336 34 1 0.000000230 -0.000002380 0.000000788 35 1 -0.000000098 0.000001915 -0.000002270 36 1 -0.000000019 0.000001434 -0.000002715 37 1 0.000000140 0.000000680 -0.000003812 38 1 -0.000000284 0.000001415 0.000001704 39 1 -0.000000368 0.000002689 0.000000618 40 1 0.000000228 -0.000001471 -0.000000780 41 1 -0.000000379 0.000003219 0.000000511 42 1 0.000000169 -0.000002897 0.000003101 43 1 0.000000474 -0.000003483 -0.000001860 44 1 -0.000000457 0.000001063 0.000005637 45 1 0.000000332 -0.000002373 -0.000001410 46 1 -0.000000207 0.000001875 -0.000000648 47 1 0.000000139 -0.000001121 -0.000000945 48 1 -0.000000381 0.000003148 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001529 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 0.000000059 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 87 DE= 2.05D-11 DEPred=-7.59D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 ITU= 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00175 0.00284 0.00309 0.00503 Eigenvalues --- 0.00537 0.01024 0.01223 0.01449 0.01506 Eigenvalues --- 0.01812 0.01871 0.01907 0.01993 0.02068 Eigenvalues --- 0.02099 0.02139 0.02164 0.02170 0.02180 Eigenvalues --- 0.02195 0.02208 0.02214 0.02229 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02319 0.02473 Eigenvalues --- 0.02520 0.02911 0.03406 0.03933 0.04612 Eigenvalues --- 0.04887 0.05067 0.05397 0.05600 0.05671 Eigenvalues --- 0.05742 0.05814 0.06008 0.06694 0.07122 Eigenvalues --- 0.07418 0.08409 0.08915 0.09313 0.12285 Eigenvalues --- 0.13051 0.14435 0.14571 0.15126 0.15406 Eigenvalues --- 0.15955 0.15984 0.16005 0.16009 0.16027 Eigenvalues --- 0.16040 0.16069 0.16216 0.16334 0.16791 Eigenvalues --- 0.18692 0.19051 0.20050 0.21321 0.21572 Eigenvalues --- 0.21962 0.22425 0.22719 0.23405 0.23449 Eigenvalues --- 0.24080 0.24389 0.24563 0.24760 0.24984 Eigenvalues --- 0.25172 0.25608 0.25976 0.26930 0.27399 Eigenvalues --- 0.27980 0.28612 0.29967 0.30383 0.31415 Eigenvalues --- 0.32827 0.33097 0.33906 0.34419 0.34455 Eigenvalues --- 0.34496 0.34595 0.34781 0.35123 0.35240 Eigenvalues --- 0.35366 0.35415 0.35439 0.35505 0.35586 Eigenvalues --- 0.35719 0.35799 0.35889 0.36091 0.36334 Eigenvalues --- 0.37378 0.41121 0.41999 0.42581 0.42893 Eigenvalues --- 0.43370 0.43891 0.44637 0.45532 0.46237 Eigenvalues --- 0.46333 0.46621 0.47358 0.47716 0.47832 Eigenvalues --- 0.48246 0.49428 0.49637 0.51668 0.52281 Eigenvalues --- 0.53412 0.54669 0.55710 0.57237 0.61221 Eigenvalues --- 0.63909 0.64919 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.17850964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.17318801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49965 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89637 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19148 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14386 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00710 -0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 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-0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.091668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699168 2.560519 2 9 0 -3.564203 -1.141146 1.726113 3 9 0 -6.997819 -1.095869 -1.446842 4 8 0 -0.865134 0.299115 -1.248611 5 7 0 -2.138697 2.031014 0.744909 6 7 0 1.551834 -1.018681 0.226079 7 7 0 -1.836915 2.740402 -0.362816 8 7 0 -3.519379 3.728112 0.763304 9 7 0 8.662042 0.908747 -1.677677 10 6 0 -1.555352 -0.206449 -0.134774 11 6 0 -0.883252 -1.559366 0.254234 12 6 0 -1.436231 0.798082 1.034087 13 6 0 -3.029947 -0.451154 -0.476843 14 6 0 -0.800254 -2.502900 -0.946767 15 6 0 0.480491 -1.380385 0.864385 16 6 0 -3.962136 -0.902174 0.458135 17 6 0 -3.507672 -0.230940 -1.770224 18 6 0 2.651610 -0.963616 1.052159 19 6 0 -5.296485 -1.126426 0.164172 20 6 0 -4.838464 -0.441990 -2.116411 21 6 0 -3.143269 2.630358 1.400126 22 6 0 2.402607 -1.301792 2.359319 23 6 0 -5.711745 -0.886726 -1.136800 24 6 0 3.948696 -0.565168 0.487650 25 6 0 -2.694777 3.745800 -0.308710 26 6 0 5.110011 -0.509820 1.272883 27 6 0 4.036725 -0.229542 -0.871130 28 6 0 6.322528 -0.131808 0.722071 29 6 0 5.244369 0.149957 -1.433825 30 6 0 6.396702 0.200961 -0.638276 31 6 0 7.645474 0.591160 -1.211243 32 1 0 -1.524009 -2.012511 1.016877 33 1 0 -0.379417 1.029951 1.189506 34 1 0 -1.852715 0.390280 1.955070 35 1 0 -0.145841 -2.084446 -1.712888 36 1 0 -1.791223 -2.664022 -1.378797 37 1 0 -0.399235 -3.470716 -0.634986 38 1 0 -1.068410 1.252714 -1.303725 39 1 0 -2.801781 0.108831 -2.519676 40 1 0 -5.983362 -1.475486 0.925884 41 1 0 -5.196839 -0.267896 -3.124669 42 1 0 -3.555751 2.243178 2.321512 43 1 0 3.085091 -1.341478 3.196208 44 1 0 -2.716525 4.514516 -1.069097 45 1 0 5.073561 -0.764638 2.326787 46 1 0 3.139909 -0.270833 -1.478753 47 1 0 7.214256 -0.092813 1.338411 48 1 0 5.301340 0.407598 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595117 4.267119 6.292464 0.000000 5 N 5.055902 3.613506 6.179986 2.931819 0.000000 6 N 2.560020 5.332817 8.712129 3.122984 4.815584 7 N 5.912186 4.734296 6.521274 2.772882 1.349577 8 N 7.136043 4.963737 6.344688 4.780255 2.187867 9 N 9.345860 12.855696 15.789332 9.556298 11.125842 10 C 3.848759 2.893448 5.668601 1.404503 2.473939 11 C 2.830176 3.086881 6.363679 2.390151 3.835066 12 C 3.653910 2.961042 6.377563 2.405375 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906572 14 C 3.918421 4.078980 6.374921 2.818972 5.020914 15 C 1.746932 4.142386 7.832485 3.015987 4.302564 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254763 9.968649 4.388111 5.657672 19 C 6.530305 2.332526 2.343253 4.864668 4.503144 20 C 7.395837 4.108229 2.353443 4.133965 4.646681 21 C 5.937854 3.808897 6.070218 4.200048 1.340778 22 C 1.710429 6.002465 10.143829 5.124275 5.859809 23 C 7.489977 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636046 11.128795 5.189850 6.622891 25 C 7.053711 5.364574 6.576722 4.013807 2.088021 26 C 4.698071 8.708960 12.423361 6.535645 7.699244 27 C 4.973002 8.083984 11.083461 4.944713 6.771819 28 C 6.072588 9.988710 13.530160 7.465371 8.733307 29 C 6.289889 9.446856 12.305422 6.114129 7.924325 30 C 6.761257 10.325271 13.481422 7.288100 8.838288 31 C 8.185532 11.716902 14.742035 8.515699 10.081156 32 H 2.767226 2.329096 6.072293 3.303054 4.099012 33 H 3.256692 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939812 6.928034 2.532646 5.191267 36 H 4.786754 3.886267 5.438049 3.107212 5.164710 37 H 3.830550 4.584616 7.059767 3.847755 5.932864 38 H 5.192007 4.597768 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324310 3.846034 40 H 6.933704 2.569917 2.608268 5.837285 5.206702 41 H 8.351583 5.192123 2.596954 4.754447 5.441586 42 H 5.843711 3.436309 6.098980 4.874893 2.130430 43 H 2.445227 6.812814 11.103301 6.168649 6.683601 44 H 7.988056 6.365397 7.067431 4.607547 3.129264 45 H 4.428416 8.666806 12.651805 7.013068 7.895230 46 H 4.905287 7.481559 10.171294 4.051934 6.173075 47 H 6.770905 10.836259 14.517122 8.492516 9.609402 48 H 7.114108 9.936753 12.434216 6.290350 8.272179 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966912 2.252643 0.000000 9 N 7.608832 10.738338 12.739475 0.000000 10 C 3.231801 2.969042 4.488287 10.393235 0.000000 11 C 2.494549 4.447272 5.930071 10.046716 1.559945 12 C 3.589156 2.425797 3.605261 10.456626 1.545803 13 C 4.670001 3.409158 4.386772 11.831903 1.533403 14 C 3.018409 5.376605 7.010241 10.085069 2.550135 15 C 1.298477 4.884391 6.488907 8.867919 2.553644 16 C 5.520081 4.296381 4.661406 12.931009 2.574527 17 C 5.495850 3.687967 4.700317 12.223314 2.546930 18 C 1.376571 5.989053 7.757374 6.861708 4.436286 19 C 6.849446 5.215237 5.204190 14.225850 3.864169 20 C 6.830501 4.712962 5.236649 13.575000 3.842030 21 C 6.061177 2.196960 1.323656 12.320803 3.595118 22 C 2.314018 6.459326 7.932031 7.769449 4.804759 23 C 7.391511 5.363713 5.451017 14.495587 4.329254 24 C 2.453373 6.717393 8.618606 5.392281 5.550732 25 C 6.404685 1.322755 1.352588 11.785596 4.116894 26 C 3.743709 7.842144 9.627362 4.830638 6.819134 27 C 2.828655 6.601408 8.684993 4.831126 5.640396 28 C 4.877712 8.717974 10.571841 3.509255 7.924692 29 C 4.213764 7.615907 9.717708 3.509376 6.931865 30 C 5.070245 8.620736 10.617621 2.590961 7.978387 31 C 6.464513 9.759855 11.764066 1.162684 9.297857 32 H 3.327742 4.958996 6.082808 10.933892 2.142228 33 H 2.975705 2.731235 4.161860 9.485959 2.159913 34 H 4.070078 3.300896 3.916529 11.136686 2.193617 35 H 2.788826 5.287871 7.162270 9.302648 2.829140 36 H 4.056945 5.499282 6.959489 11.051007 2.764578 37 H 3.249704 6.381143 7.969544 10.117986 3.498893 38 H 3.790147 1.920710 4.050611 9.743708 1.932024 39 H 5.269195 3.536690 4.938835 11.522502 2.709381 40 H 7.581397 6.052064 5.759781 15.064891 4.726809 41 H 7.572039 5.288363 5.822223 13.983807 4.712078 42 H 6.412332 3.226026 2.152757 12.924732 4.004449 43 H 3.358086 7.318096 8.674029 7.740843 5.823868 44 H 7.107225 2.102387 2.149581 11.951725 4.950636 45 H 4.108536 8.202069 9.821807 5.631443 7.093189 46 H 2.446980 5.922974 8.084831 5.650215 4.884250 47 H 5.844445 9.635610 11.407942 3.492276 8.893211 48 H 4.842406 7.804160 9.969424 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906603 3.871116 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812292 4.486720 17 C 3.570817 3.635095 1.396263 3.629049 4.916079 18 C 3.672445 4.451331 5.905976 4.275566 2.218719 19 C 4.435333 4.400232 2.450324 4.831662 5.824795 20 C 4.744701 4.799854 2.441106 4.682152 6.169036 21 C 4.896379 2.530849 3.609926 6.111298 5.431824 22 C 3.910831 4.571913 6.187087 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174058 6.526272 24 C 4.938687 5.581620 7.045899 5.325869 3.582591 25 C 5.634121 3.475066 4.213672 6.560685 6.142984 26 C 6.169148 6.679889 8.326097 6.620457 4.728341 27 C 5.219295 5.885500 7.081132 5.345114 4.121074 28 C 7.360711 7.820511 9.434414 7.690327 5.975667 29 C 6.581722 7.151299 8.351135 6.619089 5.506201 30 C 7.542749 8.031700 9.450557 7.694298 6.305570 31 C 8.916924 9.357440 10.751296 8.998526 7.715711 32 H 1.094319 2.812016 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579703 34 H 2.762937 1.089940 2.829856 4.230700 3.125491 35 H 2.165422 4.185683 3.537445 1.091009 2.744144 36 H 2.170591 4.234878 2.691606 1.092990 3.440969 37 H 2.162924 4.699340 4.007918 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782058 3.746065 39 H 3.762740 3.868982 2.130448 3.647093 4.943980 40 H 5.144830 5.084999 3.426304 5.605979 6.464845 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920037 6.387462 5.616465 43 H 4.944738 5.449297 7.188718 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818398 8.580527 6.945460 4.859429 46 H 4.566113 5.328978 6.253276 4.559607 3.714015 47 H 8.300352 8.701565 10.409959 8.675421 6.872128 48 H 7.044676 7.611764 8.613062 6.933250 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640654 6.814647 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746555 4.286132 6.827763 4.503037 4.967800 22 C 6.654634 7.289119 1.372965 8.007837 8.555965 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797893 1.469647 9.267848 9.165723 25 C 4.878311 4.314079 7.253580 5.543563 5.039917 26 C 9.117105 9.143453 2.509658 10.483539 10.510188 27 C 8.136409 7.597783 2.481219 9.433189 8.964644 28 C 10.316853 10.141706 3.778426 11.674844 11.520457 29 C 9.457602 8.766782 3.760660 10.737427 10.123232 30 C 10.474949 9.978201 4.270776 11.795614 11.350208 31 C 11.821738 11.197365 5.699034 13.127687 12.559276 32 H 2.736696 3.857052 4.305487 3.967850 4.823862 33 H 4.135685 4.487296 3.630468 5.466153 5.742717 34 H 2.891524 4.123422 4.789282 4.167404 5.117062 35 H 4.547000 3.839360 4.089924 5.565095 4.988106 36 H 3.345339 3.003216 5.342255 4.126962 3.842809 37 H 4.526211 4.631123 4.294143 5.487933 5.574455 38 H 4.015140 2.892896 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678392 4.781827 7.101135 4.363313 5.343280 43 H 7.573206 8.328462 2.219827 8.915734 9.582052 44 H 5.764072 4.861774 7.957797 6.324347 5.492399 45 H 9.227925 9.524069 2.744105 10.599323 10.867122 46 H 7.388449 6.654088 2.669063 8.637360 8.005644 47 H 11.240182 11.164338 4.653813 12.608165 12.542957 48 H 9.807952 8.861088 4.628225 11.031363 10.182047 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040133 8.845216 0.000000 24 C 7.831983 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590003 7.959545 0.000000 26 C 8.831394 3.022846 11.093198 1.402964 9.029200 27 C 8.055429 3.775693 9.774208 1.402382 7.837907 28 C 9.883857 4.406271 12.200371 2.424425 9.869658 29 C 9.194353 4.956927 11.009059 2.425332 8.787833 30 C 10.053263 5.215040 12.167420 2.801321 9.763682 31 C 11.286033 6.619655 13.438936 4.229598 10.848369 32 H 4.932050 4.210176 4.841782 5.685541 6.023788 33 H 3.200709 3.813810 6.125282 4.665787 3.870579 34 H 2.644133 4.597205 5.107104 6.059915 4.134403 35 H 6.395686 4.867238 5.722386 4.890379 6.516177 36 H 6.130326 5.780778 4.311362 6.390264 6.561046 37 H 6.992460 4.639010 5.928877 5.348553 7.579846 38 H 3.676105 5.656090 5.115235 5.628949 3.138567 39 H 4.673281 7.271871 3.372147 7.420729 4.257624 40 H 5.014877 8.509370 2.162193 9.983311 6.292920 41 H 5.752460 9.428396 2.144692 9.837582 5.504516 42 H 1.081204 6.933273 5.138534 8.219889 3.149161 43 H 7.602227 1.080621 9.816623 2.946992 8.460007 44 H 3.135160 8.472839 6.176516 8.523604 1.081474 45 H 8.938735 2.724625 11.328467 2.165072 9.361461 46 H 7.495544 4.041941 8.879642 2.146511 7.179547 47 H 10.709706 5.065160 13.184782 3.407462 10.753460 48 H 9.557965 5.899373 11.170671 3.408667 8.934340 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074162 7.516192 8.389079 33 H 5.701900 5.033374 6.817936 6.267633 7.067093 34 H 7.053730 6.561790 8.284170 7.868352 8.649519 35 H 6.246459 4.652213 7.182035 5.841643 7.013042 36 H 7.700585 6.336355 8.755496 7.577668 8.706240 37 H 6.539011 5.498974 7.627058 6.752605 7.724377 38 H 6.922306 5.333538 7.787600 6.409694 7.568151 39 H 8.795606 7.042539 9.686065 8.119192 9.389369 40 H 11.140729 10.255914 12.380708 11.587589 12.590594 41 H 11.208396 9.504663 12.145442 10.585479 11.866431 42 H 9.152817 8.599593 10.284900 9.794195 10.582170 43 H 2.913955 4.322644 4.250371 5.322036 5.296146 44 H 9.590802 8.255403 10.319937 9.086157 10.091743 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387789 3.255222 0.000000 34 H 10.014064 2.600318 1.779291 0.000000 35 H 8.253187 3.058780 4.263557 4.742531 0.000000 36 H 9.983763 2.497022 4.715380 4.521858 1.776177 37 H 9.030407 2.473889 4.856456 4.871168 1.774211 38 H 8.739449 4.031682 2.596254 3.461022 3.486429 39 H 10.539913 4.317406 4.524858 4.582934 3.537709 40 H 13.949319 4.492494 6.144177 4.647854 6.435106 41 H 13.012462 5.803944 6.595761 6.117197 5.550275 42 H 11.860732 4.892948 3.583637 2.543196 6.828777 43 H 6.630068 5.142331 4.653315 5.377856 5.923694 44 H 11.080792 6.955248 4.765035 5.186625 7.111202 45 H 4.579365 6.841124 5.852258 7.031736 6.730752 46 H 4.595074 5.568998 4.604053 6.095449 3.760341 47 H 2.674790 8.952424 7.677672 9.100748 8.212677 48 H 2.674674 8.044442 6.794725 8.420490 6.039859 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983581 4.817239 0.000000 39 H 3.164103 4.705044 2.406570 0.000000 40 H 4.929321 6.131861 6.047395 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498848 4.299288 42 H 6.394252 7.166105 4.506687 5.344250 4.655055 43 H 6.816027 5.599307 6.650624 8.332466 9.349287 44 H 7.244551 8.325997 3.662061 4.639128 7.108608 45 H 8.028964 6.785754 7.414454 9.288280 11.167961 46 H 5.482099 4.845280 4.479038 6.044117 9.511443 47 H 9.751563 8.559776 8.797379 10.735292 13.276260 48 H 7.808033 7.138938 6.533445 8.108696 11.938678 41 42 43 44 45 41 H 0.000000 42 H 6.217680 0.000000 43 H 10.473606 7.597081 0.000000 44 H 5.766177 4.166474 9.281393 0.000000 45 H 11.638137 9.138490 2.245584 10.004346 0.000000 46 H 8.497671 8.099020 4.796306 7.573982 4.297090 47 H 13.190338 11.064195 4.696869 11.209104 2.451696 48 H 10.539252 10.243554 6.345036 9.119254 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633684375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000371 -0.000002852 -0.000001945 2 9 0.000000284 -0.000002216 -0.000000742 3 9 -0.000000107 0.000001190 -0.000000228 4 8 -0.000000302 0.000001308 0.000000597 5 7 0.000000113 -0.000001118 0.000002647 6 7 0.000000051 0.000000012 -0.000001255 7 7 -0.000000315 0.000000246 0.000003671 8 7 -0.000000116 -0.000001041 0.000004825 9 7 -0.000000292 0.000002483 0.000000019 10 6 0.000000059 -0.000000000 0.000000021 11 6 0.000000088 -0.000000306 -0.000001567 12 6 0.000000020 -0.000001229 0.000001234 13 6 -0.000000094 0.000000278 0.000000027 14 6 0.000000034 0.000000958 -0.000002657 15 6 0.000000290 -0.000001155 -0.000001539 16 6 0.000000146 -0.000000784 -0.000000461 17 6 -0.000000199 0.000001770 0.000000342 18 6 0.000000195 -0.000001131 -0.000001345 19 6 0.000000180 -0.000000538 -0.000000444 20 6 -0.000000232 0.000002103 0.000000219 21 6 0.000000065 -0.000001796 0.000003471 22 6 0.000000355 -0.000002645 -0.000001659 23 6 -0.000000171 0.000000909 -0.000000179 24 6 0.000000137 -0.000000313 -0.000001078 25 6 -0.000000337 0.000000174 0.000004690 26 6 0.000000270 -0.000001151 -0.000001105 27 6 -0.000000131 0.000001218 -0.000000748 28 6 0.000000087 -0.000000438 -0.000000876 29 6 -0.000000226 0.000001917 -0.000000394 30 6 -0.000000072 0.000001145 -0.000000487 31 6 -0.000000181 0.000001824 -0.000000221 32 1 0.000000248 -0.000001262 -0.000002003 33 1 0.000000073 -0.000001397 0.000001329 34 1 0.000000228 -0.000002400 0.000000831 35 1 -0.000000084 0.000001956 -0.000002264 36 1 -0.000000008 0.000001444 -0.000002704 37 1 0.000000143 0.000000689 -0.000003825 38 1 -0.000000231 0.000001394 0.000001668 39 1 -0.000000311 0.000002691 0.000000597 40 1 0.000000212 -0.000001465 -0.000000790 41 1 -0.000000405 0.000003230 0.000000473 42 1 0.000000140 -0.000002913 0.000003181 43 1 0.000000537 -0.000003462 -0.000001853 44 1 -0.000000451 0.000001032 0.000005658 45 1 0.000000311 -0.000002340 -0.000001459 46 1 -0.000000189 0.000001876 -0.000000611 47 1 0.000000180 -0.000001067 -0.000000940 48 1 -0.000000363 0.000003174 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000032 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 88 DE= 1.09D-11 DEPred=-2.09D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 ITU= 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00172 0.00280 0.00310 0.00498 Eigenvalues --- 0.00538 0.01024 0.01224 0.01455 0.01509 Eigenvalues --- 0.01811 0.01872 0.01901 0.01995 0.02067 Eigenvalues --- 0.02099 0.02139 0.02165 0.02170 0.02182 Eigenvalues --- 0.02194 0.02208 0.02214 0.02229 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02321 0.02473 Eigenvalues --- 0.02520 0.02915 0.03412 0.03935 0.04613 Eigenvalues --- 0.04893 0.05069 0.05395 0.05603 0.05675 Eigenvalues --- 0.05770 0.05821 0.06018 0.06688 0.07134 Eigenvalues --- 0.07432 0.08410 0.08914 0.09316 0.12254 Eigenvalues --- 0.13047 0.14426 0.14543 0.15126 0.15406 Eigenvalues --- 0.15955 0.15980 0.16004 0.16010 0.16027 Eigenvalues --- 0.16042 0.16071 0.16218 0.16331 0.16776 Eigenvalues --- 0.18696 0.19078 0.20050 0.21341 0.21534 Eigenvalues --- 0.21960 0.22430 0.22713 0.23397 0.23445 Eigenvalues --- 0.24086 0.24380 0.24542 0.24755 0.24984 Eigenvalues --- 0.25171 0.25618 0.25973 0.26915 0.27412 Eigenvalues --- 0.27986 0.28611 0.29978 0.30388 0.31391 Eigenvalues --- 0.32803 0.33103 0.33919 0.34423 0.34455 Eigenvalues --- 0.34496 0.34597 0.34781 0.35134 0.35240 Eigenvalues --- 0.35362 0.35415 0.35437 0.35505 0.35587 Eigenvalues --- 0.35721 0.35799 0.35887 0.36086 0.36329 Eigenvalues --- 0.37396 0.41119 0.41991 0.42578 0.42895 Eigenvalues --- 0.43386 0.43844 0.44670 0.45533 0.46222 Eigenvalues --- 0.46347 0.46633 0.47360 0.47719 0.47837 Eigenvalues --- 0.48239 0.49434 0.49651 0.51766 0.52304 Eigenvalues --- 0.53410 0.54678 0.55709 0.57228 0.61176 Eigenvalues --- 0.63932 0.64952 1.26946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.74821673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49962 0.50038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.063347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699179 2.560509 2 9 0 -3.564201 -1.141152 1.726110 3 9 0 -6.997823 -1.095861 -1.446836 4 8 0 -0.865137 0.299118 -1.248614 5 7 0 -2.138694 2.031011 0.744916 6 7 0 1.551834 -1.018682 0.226072 7 7 0 -1.836916 2.740402 -0.362807 8 7 0 -3.519372 3.728112 0.763323 9 7 0 8.662047 0.908745 -1.677669 10 6 0 -1.555352 -0.206450 -0.134777 11 6 0 -0.883252 -1.559368 0.254224 12 6 0 -1.436229 0.798077 1.034088 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800255 -2.502896 -0.946782 15 6 0 0.480490 -1.380390 0.864376 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507677 -0.230933 -1.770223 18 6 0 2.651609 -0.963618 1.052153 19 6 0 -5.296486 -1.126425 0.164173 20 6 0 -4.838469 -0.441981 -2.116408 21 6 0 -3.143261 2.630355 1.400140 22 6 0 2.402605 -1.301800 2.359312 23 6 0 -5.711749 -0.886720 -1.136797 24 6 0 3.948695 -0.565168 0.487647 25 6 0 -2.694776 3.745802 -0.308694 26 6 0 5.109998 -0.509771 1.272895 27 6 0 4.036737 -0.229590 -0.871143 28 6 0 6.322517 -0.131760 0.722085 29 6 0 5.244383 0.149908 -1.433836 30 6 0 6.396705 0.200960 -0.638273 31 6 0 7.645477 0.591157 -1.211237 32 1 0 -1.524009 -2.012517 1.016865 33 1 0 -0.379414 1.029945 1.189505 34 1 0 -1.852711 0.390271 1.955070 35 1 0 -0.145842 -2.084438 -1.712900 36 1 0 -1.791224 -2.664016 -1.378812 37 1 0 -0.399236 -3.470714 -0.635005 38 1 0 -1.068413 1.252718 -1.303724 39 1 0 -2.801786 0.108840 -2.519675 40 1 0 -5.983361 -1.475488 0.925886 41 1 0 -5.196846 -0.267883 -3.124664 42 1 0 -3.555740 2.243173 2.321527 43 1 0 3.085089 -1.341492 3.196201 44 1 0 -2.716526 4.514521 -1.069079 45 1 0 5.073537 -0.764546 2.326809 46 1 0 3.139930 -0.270917 -1.478777 47 1 0 7.214236 -0.092726 1.338436 48 1 0 5.301364 0.407512 -2.486104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055899 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122986 4.815581 7 N 5.912186 4.734295 6.521272 2.772882 1.349577 8 N 7.136039 4.963739 6.344693 4.780257 2.187867 9 N 9.345860 12.855696 15.789340 9.556305 11.125844 10 C 3.848758 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653908 2.961042 6.377563 2.405375 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906573 14 C 3.918421 4.078982 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657667 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937850 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124276 5.859804 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636043 11.128797 5.189853 6.622888 25 C 7.053709 5.364574 6.576722 4.013808 2.088021 26 C 4.698071 8.708948 12.423356 6.535637 7.699213 27 C 4.973003 8.083992 11.083472 4.944733 6.771847 28 C 6.072587 9.988700 13.530158 7.465366 8.733281 29 C 6.289889 9.446864 12.305434 6.114148 7.924351 30 C 6.761256 10.325271 13.481427 7.288107 8.838288 31 C 8.185532 11.716902 14.742041 8.515706 10.081157 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256690 3.891590 7.434560 2.591227 2.072404 34 H 3.393030 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939814 6.928038 2.532645 5.191266 36 H 4.786754 3.886271 5.438053 3.107210 5.164711 37 H 3.830551 4.584619 7.059770 3.847754 5.932864 38 H 5.192007 4.597767 6.379200 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933699 2.569917 2.608268 5.837285 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441586 42 H 5.843705 3.436314 6.098987 4.874895 2.130430 43 H 2.445227 6.812809 11.103299 6.168652 6.683598 44 H 7.988055 6.365396 7.067431 4.607547 3.129264 45 H 4.428414 8.666786 12.651794 7.013050 7.895176 46 H 4.905288 7.481577 10.171312 4.051972 6.173132 47 H 6.770904 10.836244 14.517115 8.492505 9.609361 48 H 7.114109 9.936767 12.434235 6.290379 8.272225 6 7 8 9 10 6 N 0.000000 7 N 5.095205 0.000000 8 N 6.966909 2.252643 0.000000 9 N 7.608833 10.738345 12.739476 0.000000 10 C 3.231801 2.969042 4.488288 10.393239 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589153 2.425797 3.605261 10.456627 1.545803 13 C 4.670001 3.409157 4.386776 11.831909 1.533403 14 C 3.018410 5.376603 7.010244 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296379 4.661410 12.931013 2.574527 17 C 5.495852 3.687965 4.700322 12.223322 2.546930 18 C 1.376571 5.989051 7.757368 6.861708 4.436286 19 C 6.849447 5.215235 5.204194 14.225854 3.864169 20 C 6.830503 4.712960 5.236654 13.575009 3.842030 21 C 6.061174 2.196960 1.323656 12.320802 3.595120 22 C 2.314019 6.459324 7.932025 7.769449 4.804758 23 C 7.391513 5.363711 5.451022 14.495594 4.329254 24 C 2.453373 6.717392 8.618601 5.392281 5.550732 25 C 6.404684 1.322755 1.352588 11.785602 4.116895 26 C 3.743710 7.842115 9.627323 4.830638 6.819123 27 C 2.828655 6.601444 8.685026 4.831126 5.640411 28 C 4.877713 8.717950 10.571807 3.509255 7.924684 29 C 4.213765 7.615941 9.717739 3.509376 6.931879 30 C 5.070246 8.620740 10.617620 2.590961 7.978390 31 C 6.464513 9.759860 11.764066 1.162684 9.297861 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975701 2.731236 4.161859 9.485958 2.159913 34 H 4.070075 3.300896 3.916529 11.136684 2.193617 35 H 2.788827 5.287870 7.162271 9.302650 2.829140 36 H 4.056946 5.499281 6.959493 11.051009 2.764578 37 H 3.249706 6.381142 7.969546 10.117986 3.498893 38 H 3.790149 1.920709 4.050613 9.743716 1.932024 39 H 5.269197 3.536689 4.938839 11.522513 2.709380 40 H 7.581397 6.052062 5.759784 15.064894 4.726809 41 H 7.572041 5.288361 5.822228 13.983818 4.712078 42 H 6.412327 3.226026 2.152757 12.924728 4.004452 43 H 3.358086 7.318096 8.674024 7.740842 5.823867 44 H 7.107225 2.102387 2.149581 11.951733 4.950637 45 H 4.108536 8.202015 9.821739 5.631443 7.093169 46 H 2.446981 5.923042 8.084897 5.650215 4.884278 47 H 5.844445 9.635569 11.407888 3.492276 8.893198 48 H 4.842407 7.804217 9.969481 3.492706 7.274630 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451327 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824795 20 C 4.744701 4.799854 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571909 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581616 7.045900 5.325871 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679864 8.326089 6.620469 4.728341 27 C 5.219297 5.885521 7.081145 5.345104 4.121075 28 C 7.360712 7.820491 9.434408 7.690338 5.975668 29 C 6.581723 7.151318 8.351148 6.619081 5.506202 30 C 7.542750 8.031699 9.450561 7.694300 6.305570 31 C 8.916926 9.357441 10.751301 8.998528 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464844 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086773 2.870214 3.920042 6.387465 5.616463 43 H 4.944738 5.449294 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818355 8.580510 6.945479 4.859429 46 H 4.566114 5.329022 6.253300 4.559585 3.714017 47 H 8.300353 8.701534 10.409948 8.675437 6.872128 48 H 7.044678 7.611797 8.613083 6.933234 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286137 6.827756 4.503041 4.967805 22 C 6.654631 7.289118 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797895 1.469648 9.267848 9.165726 25 C 4.878312 4.314081 7.253576 5.543563 5.039918 26 C 9.117096 9.143448 2.509658 10.483532 10.510184 27 C 8.136420 7.597797 2.481219 9.433199 8.964657 28 C 10.316846 10.141703 3.778426 11.674839 11.520456 29 C 9.457612 8.766797 3.760660 10.737437 10.123247 30 C 10.474951 9.978207 4.270776 11.795617 11.350215 31 C 11.821740 11.197372 5.699034 13.127690 12.559284 32 H 2.736696 3.857050 4.305487 3.967849 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789277 4.167404 5.117062 35 H 4.547003 3.839362 4.089926 5.565099 4.988109 36 H 3.345342 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487935 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101127 4.363320 5.343287 43 H 7.573202 8.328461 2.219827 8.915730 9.582051 44 H 5.764072 4.861774 7.957795 6.324347 5.492399 45 H 9.227907 9.524055 2.744105 10.599307 10.867110 46 H 7.388468 6.654113 2.669064 8.637378 8.005666 47 H 11.240170 11.164330 4.653813 12.608155 12.542951 48 H 9.807969 8.861111 4.628225 11.031380 10.182068 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831977 2.536957 9.801346 0.000000 25 C 2.089372 7.653747 5.590003 7.959543 0.000000 26 C 8.831358 3.022845 11.093192 1.402964 9.029165 27 C 8.055457 3.775694 9.774220 1.402382 7.837943 28 C 9.883825 4.406270 12.200368 2.424425 9.869628 29 C 9.194379 4.956927 11.009071 2.425332 8.787869 30 C 10.053260 5.215039 12.167425 2.801321 9.763685 31 C 11.286031 6.619654 13.438942 4.229598 10.848373 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813806 6.125282 4.665782 3.870579 34 H 2.644133 4.597199 5.107104 6.059910 4.134403 35 H 6.395688 4.867240 5.722390 4.890381 6.516177 36 H 6.130330 5.780779 4.311366 6.390266 6.561046 37 H 6.992463 4.639012 5.928880 5.348556 7.579847 38 H 3.676107 5.656091 5.115234 5.628952 3.138568 39 H 4.673285 7.271871 3.372147 7.420733 4.257626 40 H 5.014881 8.509366 2.162193 9.983310 6.292920 41 H 5.752465 9.428396 2.144692 9.837586 5.504517 42 H 1.081204 6.933264 5.138541 8.219881 3.149161 43 H 7.602220 1.080621 9.816621 2.946991 8.460005 44 H 3.135160 8.472837 6.176515 8.523603 1.081474 45 H 8.938671 2.724623 11.328454 2.165072 9.361399 46 H 7.495601 4.041942 8.879662 2.146511 7.179618 47 H 10.709656 5.065159 13.184775 3.407462 10.753411 48 H 9.558013 5.899373 11.170690 3.408667 8.934402 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701871 5.033398 6.817912 6.267653 7.067091 34 H 7.053705 6.561807 8.284149 7.868367 8.649516 35 H 6.246472 4.652203 7.182046 5.841635 7.013044 36 H 7.700596 6.336346 8.755506 7.577661 8.706242 37 H 6.539031 5.498954 7.627075 6.752589 7.724377 38 H 6.922290 5.333566 7.787589 6.409720 7.568157 39 H 8.795601 7.042556 9.686063 8.119210 9.389377 40 H 11.140720 10.255922 12.380702 11.587598 12.590596 41 H 11.208393 9.504677 12.145441 10.585495 11.866439 42 H 9.152778 8.599617 10.284867 9.794216 10.582165 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590768 8.255443 10.319908 9.086197 10.091748 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387788 3.255223 0.000000 34 H 10.014062 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263555 4.742530 0.000000 36 H 9.983765 2.497023 4.715380 4.521860 1.776177 37 H 9.030407 2.473889 4.856455 4.871169 1.774211 38 H 8.739457 4.031682 2.596255 3.461022 3.486427 39 H 10.539922 4.317405 4.524857 4.582934 3.537710 40 H 13.949321 4.492494 6.144177 4.647854 6.435110 41 H 13.012472 5.803942 6.595761 6.117197 5.550278 42 H 11.860727 4.892951 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653313 5.377851 5.923695 44 H 11.080799 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852207 7.031693 6.730771 46 H 4.595074 5.568997 4.604102 6.095485 3.760316 47 H 2.674790 8.952425 7.677636 9.100717 8.212692 48 H 2.674674 8.044442 6.794760 8.420517 6.039844 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929325 6.131865 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498848 4.299288 42 H 6.394258 7.166108 4.506689 5.344255 4.655062 43 H 6.816028 5.599307 6.650626 8.332467 9.349282 44 H 7.244551 8.325997 3.662061 4.639129 7.108607 45 H 8.028981 6.785788 7.414423 9.288268 11.167946 46 H 5.482080 4.845240 4.479092 6.044144 9.511459 47 H 9.751577 8.559802 8.797358 10.735285 13.276249 48 H 7.808020 7.138910 6.533487 8.108722 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281392 0.000000 45 H 11.638127 9.138425 2.245581 10.004283 0.000000 46 H 8.497693 8.099072 4.796307 7.574058 4.297090 47 H 13.190333 11.064143 4.696867 11.209054 2.451696 48 H 10.539275 10.243596 6.345036 9.119323 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632231508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2677 1941. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000251 -0.000002979 -0.000001744 2 9 0.000000319 -0.000002238 -0.000000660 3 9 -0.000000081 0.000001192 -0.000000216 4 8 -0.000000194 0.000001309 0.000000576 5 7 -0.000000016 -0.000001155 0.000002831 6 7 0.000000219 -0.000000215 -0.000000985 7 7 -0.000000131 0.000000301 0.000003375 8 7 -0.000000035 -0.000001245 0.000004805 9 7 -0.000000225 0.000002481 -0.000000018 10 6 0.000000037 0.000000013 0.000000075 11 6 0.000000070 -0.000000371 -0.000001559 12 6 0.000000109 -0.000001331 0.000001182 13 6 -0.000000036 0.000000343 -0.000000006 14 6 0.000000035 0.000001001 -0.000002659 15 6 0.000000470 -0.000000869 -0.000001755 16 6 0.000000063 -0.000000788 -0.000000493 17 6 -0.000000237 0.000001777 0.000000286 18 6 -0.000000011 -0.000001004 -0.000001735 19 6 0.000000098 -0.000000545 -0.000000492 20 6 -0.000000240 0.000002088 0.000000257 21 6 -0.000000092 -0.000001611 0.000003472 22 6 0.000000515 -0.000002536 -0.000001773 23 6 -0.000000144 0.000000905 -0.000000161 24 6 0.000000056 -0.000000345 -0.000001036 25 6 -0.000000457 0.000000249 0.000004875 26 6 0.000000103 -0.000001168 -0.000001205 27 6 -0.000000169 0.000001201 -0.000000576 28 6 0.000000128 -0.000000462 -0.000000878 29 6 -0.000000246 0.000001963 -0.000000374 30 6 -0.000000005 0.000001154 -0.000000520 31 6 -0.000000298 0.000001817 -0.000000167 32 1 0.000000240 -0.000001292 -0.000001983 33 1 0.000000090 -0.000001398 0.000001333 34 1 0.000000215 -0.000002378 0.000000804 35 1 -0.000000094 0.000001939 -0.000002246 36 1 -0.000000015 0.000001443 -0.000002707 37 1 0.000000137 0.000000681 -0.000003815 38 1 -0.000000261 0.000001434 0.000001688 39 1 -0.000000330 0.000002683 0.000000610 40 1 0.000000222 -0.000001463 -0.000000798 41 1 -0.000000402 0.000003225 0.000000478 42 1 0.000000170 -0.000002920 0.000003136 43 1 0.000000532 -0.000003493 -0.000001781 44 1 -0.000000418 0.000000998 0.000005645 45 1 0.000000362 -0.000002383 -0.000001429 46 1 -0.000000141 0.000001904 -0.000000577 47 1 0.000000190 -0.000001110 -0.000000947 48 1 -0.000000356 0.000003199 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001530 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 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 89 DE= 3.96D-11 DEPred=-1.06D-11 R=-3.72D+00 Trust test=-3.72D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 ITU= -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00177 0.00281 0.00312 0.00503 Eigenvalues --- 0.00536 0.01025 0.01224 0.01445 0.01504 Eigenvalues --- 0.01811 0.01871 0.01903 0.01994 0.02067 Eigenvalues --- 0.02100 0.02139 0.02164 0.02170 0.02180 Eigenvalues --- 0.02195 0.02209 0.02213 0.02228 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02320 0.02473 Eigenvalues --- 0.02520 0.02914 0.03408 0.03931 0.04670 Eigenvalues --- 0.04890 0.05071 0.05392 0.05602 0.05673 Eigenvalues --- 0.05746 0.05821 0.06016 0.06686 0.07124 Eigenvalues --- 0.07396 0.08408 0.08916 0.09313 0.12262 Eigenvalues --- 0.13034 0.14421 0.14549 0.15102 0.15408 Eigenvalues --- 0.15957 0.15982 0.16004 0.16009 0.16026 Eigenvalues --- 0.16043 0.16069 0.16222 0.16340 0.16789 Eigenvalues --- 0.18697 0.19024 0.20034 0.21306 0.21538 Eigenvalues --- 0.21959 0.22426 0.22709 0.23394 0.23445 Eigenvalues --- 0.24089 0.24396 0.24566 0.24746 0.24983 Eigenvalues --- 0.25171 0.25610 0.25970 0.26920 0.27403 Eigenvalues --- 0.27995 0.28644 0.29987 0.30410 0.31392 Eigenvalues --- 0.32820 0.33101 0.33921 0.34421 0.34456 Eigenvalues --- 0.34496 0.34597 0.34781 0.35128 0.35238 Eigenvalues --- 0.35363 0.35415 0.35440 0.35506 0.35586 Eigenvalues --- 0.35720 0.35797 0.35884 0.36094 0.36334 Eigenvalues --- 0.37398 0.41077 0.42006 0.42577 0.42898 Eigenvalues --- 0.43399 0.43817 0.44692 0.45539 0.46213 Eigenvalues --- 0.46328 0.46636 0.47358 0.47716 0.47839 Eigenvalues --- 0.48229 0.49454 0.49669 0.51749 0.52295 Eigenvalues --- 0.53412 0.54677 0.55713 0.57243 0.61183 Eigenvalues --- 0.63973 0.64942 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.27862344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31132 0.68868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 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3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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 0.000030 0.000004 NO Predicted change in Energy=-1.807891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699210 2.560506 2 9 0 -3.564197 -1.141133 1.726120 3 9 0 -6.997831 -1.095851 -1.446814 4 8 0 -0.865138 0.299097 -1.248627 5 7 0 -2.138675 2.031012 0.744896 6 7 0 1.551829 -1.018686 0.226076 7 7 0 -1.836898 2.740392 -0.362834 8 7 0 -3.519342 3.728122 0.763297 9 7 0 8.662028 0.908800 -1.677653 10 6 0 -1.555350 -0.206459 -0.134783 11 6 0 -0.883256 -1.559378 0.254226 12 6 0 -1.436216 0.798076 1.034074 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800263 -2.502913 -0.946775 15 6 0 0.480487 -1.380403 0.864377 16 6 0 -3.962136 -0.902166 0.458144 17 6 0 -3.507681 -0.230946 -1.770221 18 6 0 2.651605 -0.963631 1.052156 19 6 0 -5.296488 -1.126410 0.164189 20 6 0 -4.838475 -0.441989 -2.116400 21 6 0 -3.143235 2.630368 1.400120 22 6 0 2.402604 -1.301828 2.359311 23 6 0 -5.711754 -0.886714 -1.136781 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694751 3.745799 -0.308725 26 6 0 5.110000 -0.509809 1.272891 27 6 0 4.036720 -0.229543 -0.871127 28 6 0 6.322516 -0.131783 0.722084 29 6 0 5.244362 0.149969 -1.433817 30 6 0 6.396692 0.200987 -0.638262 31 6 0 7.645461 0.591199 -1.211224 32 1 0 -1.524015 -2.012520 1.016869 33 1 0 -0.379400 1.029938 1.189485 34 1 0 -1.852697 0.390279 1.955060 35 1 0 -0.145847 -2.084462 -1.712895 36 1 0 -1.791231 -2.664030 -1.378805 37 1 0 -0.399248 -3.470731 -0.634993 38 1 0 -1.068408 1.252697 -1.303743 39 1 0 -2.801791 0.108817 -2.519678 40 1 0 -5.983362 -1.475462 0.925908 41 1 0 -5.196855 -0.267899 -3.124656 42 1 0 -3.555712 2.243196 2.321512 43 1 0 3.085089 -1.341526 3.196199 44 1 0 -2.716500 4.514511 -1.069116 45 1 0 5.073547 -0.764625 2.326795 46 1 0 3.139907 -0.270843 -1.478754 47 1 0 7.214240 -0.092778 1.338428 48 1 0 5.301335 0.407612 -2.486076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595131 4.267119 6.292462 0.000000 5 N 5.055918 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332809 8.712129 3.122983 4.815564 7 N 5.912206 4.734294 6.521273 2.772881 1.349577 8 N 7.136058 4.963738 6.344697 4.780257 2.187867 9 N 9.345860 12.855679 15.789334 9.556290 11.125794 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653925 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918413 4.078989 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254753 9.968648 4.388116 5.657657 19 C 6.530300 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133963 4.646684 21 C 5.937868 3.808899 6.070226 4.200049 1.340778 22 C 1.710430 6.002456 10.143825 5.124286 5.859810 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636033 11.128795 5.189850 6.622865 25 C 7.053730 5.364572 6.576725 4.013808 2.088021 26 C 4.698071 8.708943 12.423357 6.535644 7.699210 27 C 4.973003 8.083974 11.083466 4.944712 6.771791 28 C 6.072588 9.988692 13.530158 7.465368 8.733267 29 C 6.289889 9.446845 12.305427 6.114125 7.924289 30 C 6.761257 10.325256 13.481424 7.288096 8.838247 31 C 8.185532 11.716886 14.742037 8.515693 10.081111 32 H 2.767224 2.329097 6.072287 3.303053 4.099015 33 H 3.256713 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308002 6.344583 3.353684 2.058709 35 H 4.383497 4.939820 6.928047 2.532642 5.191265 36 H 4.786747 3.886282 5.438059 3.107204 5.164712 37 H 3.830536 4.584625 7.059773 3.847752 5.932864 38 H 5.192024 4.597767 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324307 3.846038 40 H 6.933696 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754445 5.441589 42 H 5.843721 3.436314 6.098992 4.874896 2.130430 43 H 2.445228 6.812804 11.103297 6.168663 6.683608 44 H 7.988076 6.365395 7.067433 4.607547 3.129264 45 H 4.428415 8.666787 12.651798 7.013068 7.895197 46 H 4.905287 7.481554 10.171302 4.051935 6.173053 47 H 6.770905 10.836239 14.517117 8.492512 9.609360 48 H 7.114108 9.936744 12.434225 6.290345 8.272144 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966891 2.252643 0.000000 9 N 7.608832 10.738292 12.739411 0.000000 10 C 3.231794 2.969042 4.488289 10.393222 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589136 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409157 4.386778 11.831896 1.533403 14 C 3.018417 5.376602 7.010245 10.085084 2.550135 15 C 1.298477 4.884391 6.488904 8.867919 2.553644 16 C 5.520076 4.296379 4.661411 12.930999 2.574527 17 C 5.495850 3.687967 4.700327 12.223314 2.546930 18 C 1.376571 5.989044 7.757356 6.861708 4.436283 19 C 6.849443 5.215235 5.204196 14.225843 3.864169 20 C 6.830502 4.712962 5.236659 13.575004 3.842029 21 C 6.061155 2.196960 1.323656 12.320743 3.595121 22 C 2.314018 6.459334 7.932031 7.769449 4.804763 23 C 7.391511 5.363712 5.451026 14.495587 4.329254 24 C 2.453373 6.717372 8.618574 5.392281 5.550725 25 C 6.404667 1.322755 1.352588 11.785540 4.116895 26 C 3.743709 7.842117 9.627320 4.830638 6.819124 27 C 2.828655 6.601384 8.684960 4.831126 5.640389 28 C 4.877712 8.717940 10.571790 3.509255 7.924681 29 C 4.213764 7.615875 9.717665 3.509376 6.931856 30 C 5.070245 8.620699 10.617570 2.590961 7.978376 31 C 6.464513 9.759812 11.764007 1.162684 9.297845 32 H 3.327743 4.958997 6.082812 10.933894 2.142228 33 H 2.975679 2.731236 4.161859 9.485914 2.159913 34 H 4.070058 3.300896 3.916529 11.136647 2.193617 35 H 2.788833 5.287867 7.162272 9.302662 2.829140 36 H 4.056951 5.499279 6.959496 11.051021 2.764578 37 H 3.249718 6.381141 7.969547 10.118012 3.498893 38 H 3.790141 1.920709 4.050613 9.743688 1.932024 39 H 5.269197 3.536691 4.938844 11.522505 2.709380 40 H 7.581393 6.052062 5.759785 15.064883 4.726809 41 H 7.572042 5.288363 5.822234 13.983815 4.712078 42 H 6.412309 3.226026 2.152757 12.924670 4.004453 43 H 3.358086 7.318110 8.674033 7.740842 5.823873 44 H 7.107210 2.102387 2.149581 11.951668 4.950637 45 H 4.108536 8.202043 9.821764 5.631443 7.093179 46 H 2.446979 5.922955 8.084807 5.650215 4.884245 47 H 5.844445 9.635572 11.407885 3.492276 8.893199 48 H 4.842406 7.804126 9.969381 3.492706 7.274599 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451317 5.905973 4.275570 2.218719 19 C 4.435333 4.400231 2.450323 4.831671 5.824793 20 C 4.744700 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431820 22 C 3.910831 4.571913 6.187087 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174065 6.526271 24 C 4.938687 5.581597 7.045895 5.325878 3.582590 25 C 5.634122 3.475067 4.213675 6.560685 6.142984 26 C 6.169148 6.679861 8.326090 6.620467 4.728341 27 C 5.219296 5.885476 7.081129 5.345123 4.121074 28 C 7.360711 7.820479 9.434406 7.690339 5.975667 29 C 6.581722 7.151270 8.351131 6.619100 5.506201 30 C 7.542749 8.031667 9.450551 7.694310 6.305569 31 C 8.916925 9.357405 10.751289 8.998540 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762937 1.089940 2.829856 4.230701 3.125485 35 H 2.165421 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647091 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920045 6.387469 5.616459 43 H 4.944738 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818371 8.580518 6.945469 4.859429 46 H 4.566113 5.328958 6.253277 4.559614 3.714015 47 H 8.300353 8.701532 10.409950 8.675434 6.872127 48 H 7.044677 7.611735 8.613060 6.933260 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286141 6.827743 4.503043 4.967810 22 C 6.654629 7.289122 1.372965 8.007830 8.555965 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797894 1.469648 9.267843 9.165725 25 C 4.878312 4.314084 7.253568 5.543564 5.039922 26 C 9.117094 9.143452 2.509658 10.483530 10.510188 27 C 8.136405 7.597786 2.481219 9.433187 8.964649 28 C 10.316841 10.141705 3.778426 11.674835 11.520458 29 C 9.457596 8.766785 3.760659 10.737425 10.123238 30 C 10.474940 9.978201 4.270776 11.795608 11.350211 31 C 11.821728 11.197365 5.699034 13.127680 12.559280 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630450 5.466153 5.742717 34 H 2.891523 4.123422 4.789264 4.167404 5.117063 35 H 4.547010 3.839367 4.089927 5.565107 4.988116 36 H 3.345351 3.003216 5.342258 4.126976 3.842813 37 H 4.526217 4.631123 4.294150 5.487940 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678400 4.781837 7.101112 4.363323 5.343292 43 H 7.573201 8.328465 2.219827 8.915727 9.582053 44 H 5.764072 4.861777 7.957788 6.324347 5.492402 45 H 9.227911 9.524065 2.744105 10.599310 10.867118 46 H 7.388448 6.654094 2.669063 8.637362 8.005653 47 H 11.240169 11.164335 4.653813 12.608154 12.542956 48 H 9.807948 8.861093 4.628225 11.031363 10.182055 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040141 8.845213 0.000000 24 C 7.831950 2.536957 9.801344 0.000000 25 C 2.089372 7.653756 5.590006 7.959520 0.000000 26 C 8.831352 3.022846 11.093193 1.402964 9.029166 27 C 8.055397 3.775693 9.774211 1.402382 7.837878 28 C 9.883808 4.406271 12.200367 2.424425 9.869615 29 C 9.194312 4.956927 11.009062 2.425332 8.787795 30 C 10.053214 5.215040 12.167419 2.801321 9.763638 31 C 11.285978 6.619655 13.438936 4.229598 10.848317 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813813 6.125282 4.665757 3.870579 34 H 2.644134 4.597199 5.107105 6.059889 4.134403 35 H 6.395688 4.867236 5.722398 4.890386 6.516176 36 H 6.130334 5.780776 4.311372 6.390271 6.561046 37 H 6.992464 4.639006 5.928883 5.348568 7.579847 38 H 3.676107 5.656102 5.115234 5.628943 3.138568 39 H 4.673289 7.271876 3.372147 7.420733 4.257630 40 H 5.014882 8.509361 2.162193 9.983303 6.292920 41 H 5.752470 9.428398 2.144692 9.837587 5.504522 42 H 1.081204 6.933264 5.138546 8.219854 3.149161 43 H 7.602228 1.080621 9.816620 2.946992 8.460018 44 H 3.135160 8.472847 6.176517 8.523581 1.081474 45 H 8.938692 2.724625 11.328459 2.165072 9.361428 46 H 7.495520 4.041941 8.879649 2.146510 7.179527 47 H 10.709651 5.065160 13.184776 3.407462 10.753413 48 H 9.557925 5.899373 11.170677 3.408667 8.934301 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701867 5.033342 6.817898 6.267596 7.067053 34 H 7.053699 6.561764 8.284135 7.868322 8.649484 35 H 6.246469 4.652222 7.182046 5.841654 7.013054 36 H 7.700594 6.336362 8.755507 7.577678 8.706252 37 H 6.539029 5.498989 7.627080 6.752624 7.724398 38 H 6.922297 5.333529 7.787587 6.409680 7.568136 39 H 8.795607 7.042545 9.686067 8.119198 9.389372 40 H 11.140717 10.255911 12.380697 11.587585 12.590586 41 H 11.208399 9.504672 12.145446 10.585489 11.866438 42 H 9.152770 8.599559 10.284847 9.794152 10.582119 43 H 2.913954 4.322643 4.250371 5.322036 5.296145 44 H 9.590771 8.255376 10.319896 9.086120 10.091700 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387746 3.255226 0.000000 34 H 10.014027 2.600323 1.779291 0.000000 35 H 8.253201 3.058780 4.263549 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030431 2.473889 4.856453 4.871169 1.774211 38 H 8.739432 4.031682 2.596255 3.461022 3.486424 39 H 10.539916 4.317400 4.524858 4.582934 3.537713 40 H 13.949310 4.492492 6.144176 4.647853 6.435119 41 H 13.012470 5.803937 6.595762 6.117198 5.550285 42 H 11.860675 4.892955 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653324 5.377854 5.923690 44 H 11.080741 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852227 7.031703 6.730760 46 H 4.595074 5.568999 4.604025 6.095430 3.760348 47 H 2.674790 8.952425 7.677633 9.100711 8.212689 48 H 2.674674 8.044443 6.794688 8.420461 6.039870 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164096 4.705041 2.406569 0.000000 40 H 4.929337 6.131871 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344259 4.655064 43 H 6.816024 5.599299 6.650640 8.332473 9.349277 44 H 7.244549 8.325996 3.662061 4.639133 7.108607 45 H 8.028972 6.785771 7.414446 9.288280 11.167946 46 H 5.482104 4.845291 4.479031 6.044125 9.511443 47 H 9.751575 8.559799 8.797365 10.735292 13.276246 48 H 7.808043 7.138957 6.533430 8.108703 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766182 4.166474 9.281407 0.000000 45 H 11.638136 9.138442 2.245583 10.004315 0.000000 46 H 8.497683 8.098996 4.796306 7.573964 4.297090 47 H 13.190340 11.064136 4.696868 11.209058 2.451697 48 H 10.539265 10.243513 6.345035 9.119215 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637878682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2334 2248. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3128 2904. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000508 -0.000002889 -0.000001983 2 9 0.000000291 -0.000002224 -0.000000776 3 9 -0.000000163 0.000001181 -0.000000241 4 8 -0.000000114 0.000001377 0.000000564 5 7 -0.000000144 -0.000000902 0.000002728 6 7 0.000000104 -0.000000266 -0.000001346 7 7 -0.000000186 0.000000312 0.000003410 8 7 -0.000000169 -0.000001164 0.000004892 9 7 -0.000000261 0.000002448 0.000000001 10 6 -0.000000037 0.000000047 0.000000052 11 6 0.000000135 -0.000000379 -0.000001551 12 6 0.000000112 -0.000001349 0.000001216 13 6 -0.000000036 0.000000333 0.000000026 14 6 0.000000030 0.000001036 -0.000002661 15 6 0.000000103 -0.000000949 -0.000001477 16 6 0.000000121 -0.000000810 -0.000000346 17 6 -0.000000224 0.000001789 0.000000282 18 6 0.000000235 -0.000000994 -0.000001249 19 6 0.000000052 -0.000000558 -0.000000516 20 6 -0.000000271 0.000002095 0.000000223 21 6 -0.000000015 -0.000001852 0.000003580 22 6 0.000000367 -0.000002589 -0.000001694 23 6 -0.000000044 0.000000910 -0.000000108 24 6 0.000000079 -0.000000318 -0.000001062 25 6 -0.000000208 0.000000091 0.000004743 26 6 0.000000225 -0.000001154 -0.000001130 27 6 -0.000000080 0.000001241 -0.000000678 28 6 0.000000095 -0.000000432 -0.000000880 29 6 -0.000000163 0.000001971 -0.000000420 30 6 -0.000000097 0.000001125 -0.000000533 31 6 -0.000000263 0.000001853 -0.000000194 32 1 0.000000262 -0.000001284 -0.000001998 33 1 0.000000103 -0.000001414 0.000001346 34 1 0.000000232 -0.000002372 0.000000776 35 1 -0.000000101 0.000001918 -0.000002260 36 1 -0.000000017 0.000001440 -0.000002713 37 1 0.000000138 0.000000679 -0.000003813 38 1 -0.000000267 0.000001412 0.000001695 39 1 -0.000000355 0.000002684 0.000000595 40 1 0.000000215 -0.000001467 -0.000000798 41 1 -0.000000392 0.000003226 0.000000485 42 1 0.000000165 -0.000002910 0.000003132 43 1 0.000000491 -0.000003489 -0.000001841 44 1 -0.000000431 0.000001032 0.000005634 45 1 0.000000349 -0.000002359 -0.000001433 46 1 -0.000000185 0.000001865 -0.000000628 47 1 0.000000169 -0.000001096 -0.000000941 48 1 -0.000000359 0.000003155 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 90 DE= -1.32D-11 DEPred=-1.81D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 ITU= 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00170 0.00281 0.00306 0.00500 Eigenvalues --- 0.00537 0.01025 0.01223 0.01455 0.01507 Eigenvalues --- 0.01813 0.01875 0.01907 0.01996 0.02067 Eigenvalues --- 0.02097 0.02139 0.02165 0.02170 0.02180 Eigenvalues --- 0.02195 0.02209 0.02214 0.02229 0.02240 Eigenvalues --- 0.02266 0.02270 0.02279 0.02321 0.02473 Eigenvalues --- 0.02520 0.02910 0.03418 0.03935 0.04593 Eigenvalues --- 0.04890 0.05072 0.05406 0.05601 0.05672 Eigenvalues --- 0.05757 0.05819 0.06014 0.06710 0.07129 Eigenvalues --- 0.07452 0.08408 0.08912 0.09315 0.12243 Eigenvalues --- 0.12980 0.14384 0.14515 0.15156 0.15407 Eigenvalues --- 0.15955 0.15977 0.16004 0.16009 0.16026 Eigenvalues --- 0.16043 0.16072 0.16218 0.16329 0.16795 Eigenvalues --- 0.18705 0.19104 0.20044 0.21316 0.21504 Eigenvalues --- 0.21968 0.22425 0.22710 0.23375 0.23437 Eigenvalues --- 0.24085 0.24381 0.24552 0.24748 0.24983 Eigenvalues --- 0.25174 0.25616 0.25969 0.26949 0.27413 Eigenvalues --- 0.27952 0.28653 0.29982 0.30397 0.31391 Eigenvalues --- 0.32788 0.33082 0.33927 0.34422 0.34456 Eigenvalues --- 0.34496 0.34599 0.34779 0.35131 0.35242 Eigenvalues --- 0.35363 0.35415 0.35438 0.35506 0.35588 Eigenvalues --- 0.35724 0.35797 0.35892 0.36094 0.36336 Eigenvalues --- 0.37404 0.41048 0.41997 0.42579 0.42914 Eigenvalues --- 0.43381 0.43867 0.44696 0.45534 0.46162 Eigenvalues --- 0.46327 0.46636 0.47357 0.47723 0.47837 Eigenvalues --- 0.48244 0.49438 0.49696 0.51781 0.52314 Eigenvalues --- 0.53389 0.54682 0.55687 0.57246 0.61204 Eigenvalues --- 0.63994 0.64961 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.70544916D-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: 0.79720 0.20280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 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-0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.721328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699183 2.560512 2 9 0 -3.564200 -1.141144 1.726114 3 9 0 -6.997824 -1.095862 -1.446831 4 8 0 -0.865136 0.299111 -1.248617 5 7 0 -2.138690 2.031012 0.744908 6 7 0 1.551833 -1.018683 0.226075 7 7 0 -1.836911 2.740399 -0.362819 8 7 0 -3.519366 3.728115 0.763308 9 7 0 8.662040 0.908761 -1.677667 10 6 0 -1.555351 -0.206452 -0.134778 11 6 0 -0.883253 -1.559370 0.254228 12 6 0 -1.436226 0.798078 1.034083 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800257 -2.502902 -0.946775 15 6 0 0.480490 -1.380392 0.864380 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507677 -0.230940 -1.770223 18 6 0 2.651608 -0.963621 1.052156 19 6 0 -5.296486 -1.126421 0.164178 20 6 0 -4.838469 -0.441987 -2.116407 21 6 0 -3.143257 2.630360 1.400129 22 6 0 2.402606 -1.301804 2.359315 23 6 0 -5.711749 -0.886721 -1.136793 24 6 0 3.948694 -0.565168 0.487649 25 6 0 -2.694769 3.745800 -0.308709 26 6 0 5.110004 -0.509802 1.272889 27 6 0 4.036728 -0.229557 -0.871133 28 6 0 6.322521 -0.131786 0.722080 29 6 0 5.244372 0.149945 -1.433826 30 6 0 6.396701 0.200968 -0.638271 31 6 0 7.645472 0.591170 -1.211235 32 1 0 -1.524011 -2.012515 1.016870 33 1 0 -0.379411 1.029946 1.189499 34 1 0 -1.852708 0.390277 1.955067 35 1 0 -0.145843 -2.084448 -1.712894 36 1 0 -1.791225 -2.664023 -1.378804 37 1 0 -0.399239 -3.470719 -0.634995 38 1 0 -1.068411 1.252710 -1.303730 39 1 0 -2.801786 0.108829 -2.519676 40 1 0 -5.983361 -1.475480 0.925892 41 1 0 -5.196847 -0.267893 -3.124664 42 1 0 -3.555736 2.243182 2.321517 43 1 0 3.085090 -1.341495 3.196203 44 1 0 -2.716519 4.514516 -1.069097 45 1 0 5.073549 -0.764607 2.326796 46 1 0 3.139915 -0.270861 -1.478761 47 1 0 7.214245 -0.092777 1.338424 48 1 0 5.301346 0.407576 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122985 4.815577 7 N 5.912191 4.734295 6.521273 2.772882 1.349577 8 N 7.136045 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855691 15.789336 9.556299 11.125830 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653913 2.961041 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918419 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254759 9.968649 4.388113 5.657666 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937856 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124279 5.859807 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636041 11.128796 5.189851 6.622882 25 C 7.053715 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708951 12.423358 6.535643 7.699225 27 C 4.973003 8.083984 11.083467 4.944719 6.771819 28 C 6.072587 9.988701 13.530159 7.465369 8.733288 29 C 6.289889 9.446855 12.305428 6.114134 7.924323 30 C 6.761257 10.325266 13.481425 7.288102 8.838277 31 C 8.185532 11.716897 14.742038 8.515700 10.081144 32 H 2.767225 2.329096 6.072290 3.303053 4.099013 33 H 3.256697 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308002 6.344582 3.353684 2.058709 35 H 4.383503 4.939815 6.928039 2.532644 5.191266 36 H 4.786752 3.886273 5.438053 3.107209 5.164711 37 H 3.830546 4.584620 7.059770 3.847754 5.932864 38 H 5.192011 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837285 5.206702 41 H 8.351582 5.192123 2.596954 4.754447 5.441587 42 H 5.843711 3.436312 6.098985 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168654 6.683601 44 H 7.988061 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666794 12.651800 7.013063 7.895204 46 H 4.905287 7.481563 10.171303 4.051946 6.173086 47 H 6.770904 10.836248 14.517118 8.492512 9.609378 48 H 7.114108 9.936755 12.434225 6.290358 8.272183 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966905 2.252643 0.000000 9 N 7.608832 10.738328 12.739458 0.000000 10 C 3.231799 2.969042 4.488288 10.393233 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589149 2.425797 3.605261 10.456616 1.545803 13 C 4.670000 3.409157 4.386775 11.831903 1.533403 14 C 3.018412 5.376604 7.010243 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661409 12.931008 2.574527 17 C 5.495851 3.687967 4.700322 12.223317 2.546930 18 C 1.376571 5.989050 7.757367 6.861708 4.436285 19 C 6.849446 5.215236 5.204193 14.225850 3.864169 20 C 6.830502 4.712962 5.236653 13.575005 3.842030 21 C 6.061170 2.196960 1.323656 12.320786 3.595119 22 C 2.314018 6.459328 7.932028 7.769449 4.804760 23 C 7.391512 5.363712 5.451021 14.495590 4.329254 24 C 2.453373 6.717387 8.618595 5.392281 5.550730 25 C 6.404680 1.322755 1.352588 11.785583 4.116895 26 C 3.743709 7.842127 9.627338 4.830638 6.819128 27 C 2.828655 6.601412 8.684994 4.831126 5.640399 28 C 4.877712 8.717958 10.571816 3.509255 7.924687 29 C 4.213764 7.615909 9.717705 3.509376 6.931867 30 C 5.070245 8.620727 10.617607 2.590961 7.978385 31 C 6.464513 9.759845 11.764049 1.162684 9.297855 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975696 2.731235 4.161860 9.485945 2.159913 34 H 4.070071 3.300896 3.916529 11.136674 2.193617 35 H 2.788828 5.287870 7.162271 9.302653 2.829140 36 H 4.056947 5.499281 6.959493 11.051012 2.764578 37 H 3.249708 6.381142 7.969545 10.117993 3.498893 38 H 3.790146 1.920710 4.050612 9.743706 1.932024 39 H 5.269197 3.536690 4.938839 11.522508 2.709380 40 H 7.581395 6.052063 5.759783 15.064890 4.726809 41 H 7.572041 5.288363 5.822228 13.983814 4.712078 42 H 6.412324 3.226026 2.152757 12.924713 4.004451 43 H 3.358086 7.318100 8.674028 7.740842 5.823869 44 H 7.107221 2.102387 2.149581 11.951713 4.950637 45 H 4.108536 8.202045 9.821773 5.631443 7.093180 46 H 2.446980 5.922990 8.084844 5.650215 4.884257 47 H 5.844445 9.635587 11.407909 3.492276 8.893204 48 H 4.842406 7.804168 9.969429 3.492706 7.274613 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581612 7.045899 5.325873 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679873 8.326093 6.620464 4.728341 27 C 5.219296 5.885499 7.081135 5.345114 4.121074 28 C 7.360711 7.820496 9.434410 7.690334 5.975667 29 C 6.581722 7.151296 8.351138 6.619090 5.506201 30 C 7.542749 8.031690 9.450557 7.694302 6.305570 31 C 8.916925 9.357430 10.751296 8.998531 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818377 8.580519 6.945469 4.859429 46 H 4.566113 5.328985 6.253284 4.559603 3.714015 47 H 8.300353 8.701546 10.409953 8.675430 6.872127 48 H 7.044677 7.611766 8.613069 6.933248 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286136 6.827755 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918060 7.797894 1.469647 9.267847 9.165725 25 C 4.878311 4.314081 7.253575 5.543563 5.039919 26 C 9.117099 9.143452 2.509658 10.483534 10.510187 27 C 8.136411 7.597789 2.481219 9.433192 8.964650 28 C 10.316847 10.141706 3.778426 11.674840 11.520458 29 C 9.457603 8.766789 3.760660 10.737430 10.123240 30 C 10.474947 9.978203 4.270776 11.795613 11.350212 31 C 11.821736 11.197368 5.699034 13.127686 12.559281 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630461 5.466153 5.742717 34 H 2.891523 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839362 4.089925 5.565100 4.988110 36 H 3.345344 3.003216 5.342256 4.126968 3.842811 37 H 4.526213 4.631123 4.294146 5.487936 5.574456 38 H 4.015139 2.892897 4.929591 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101125 4.363318 5.343286 43 H 7.573203 8.328462 2.219827 8.915730 9.582052 44 H 5.764071 4.861775 7.957794 6.324347 5.492400 45 H 9.227915 9.524064 2.744105 10.599314 10.867117 46 H 7.388455 6.654098 2.669064 8.637366 8.005654 47 H 11.240175 11.164335 4.653813 12.608159 12.542955 48 H 9.807956 8.861098 4.628225 11.031369 10.182057 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831971 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590004 7.959537 0.000000 26 C 8.831371 3.022845 11.093195 1.402964 9.029180 27 C 8.055428 3.775693 9.774213 1.402382 7.837910 28 C 9.883833 4.406271 12.200369 2.424425 9.869637 29 C 9.194350 4.956927 11.009064 2.425332 8.787834 30 C 10.053248 5.215039 12.167422 2.801321 9.763671 31 C 11.286017 6.619654 13.438938 4.229598 10.848356 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665776 3.870579 34 H 2.644134 4.597200 5.107104 6.059905 4.134403 35 H 6.395687 4.867238 5.722391 4.890382 6.516176 36 H 6.130330 5.780777 4.311366 6.390267 6.561046 37 H 6.992462 4.639010 5.928880 5.348558 7.579847 38 H 3.676106 5.656094 5.115235 5.628948 3.138568 39 H 4.673285 7.271873 3.372147 7.420732 4.257627 40 H 5.014879 8.509366 2.162193 9.983308 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933267 5.138540 8.219876 3.149161 43 H 7.602224 1.080621 9.816621 2.946992 8.460009 44 H 3.135160 8.472840 6.176516 8.523597 1.081474 45 H 8.938703 2.724624 11.328461 2.165072 9.361433 46 H 7.495554 4.041941 8.879651 2.146511 7.179563 47 H 10.709675 5.065160 13.184778 3.407462 10.753432 48 H 9.557969 5.899373 11.170679 3.408667 8.934348 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701881 5.033371 6.817917 6.267628 7.067081 34 H 7.053713 6.561787 8.284153 7.868348 8.649508 35 H 6.246466 4.652213 7.182042 5.841644 7.013046 36 H 7.700591 6.336355 8.755502 7.577669 8.706244 37 H 6.539022 5.498972 7.627069 6.752606 7.724383 38 H 6.922299 5.333544 7.787594 6.409698 7.568149 39 H 8.795605 7.042547 9.686066 8.119200 9.389373 40 H 11.140722 10.255916 12.380703 11.587591 12.590592 41 H 11.208396 9.504671 12.145444 10.585488 11.866437 42 H 9.152791 8.599590 10.284874 9.794189 10.582153 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590783 8.255408 10.319917 9.086159 10.091733 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387776 3.255223 0.000000 34 H 10.014053 2.600320 1.779291 0.000000 35 H 8.253192 3.058780 4.263554 4.742530 0.000000 36 H 9.983767 2.497023 4.715380 4.521860 1.776177 37 H 9.030413 2.473889 4.856455 4.871168 1.774211 38 H 8.739447 4.031682 2.596254 3.461022 3.486427 39 H 10.539918 4.317404 4.524858 4.582934 3.537711 40 H 13.949317 4.492493 6.144177 4.647853 6.435111 41 H 13.012469 5.803941 6.595762 6.117198 5.550279 42 H 11.860714 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653317 5.377853 5.923693 44 H 11.080781 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841124 5.852233 7.031712 6.730760 46 H 4.595074 5.568998 4.604059 6.095454 3.760336 47 H 2.674790 8.952425 7.677649 9.100727 8.212685 48 H 2.674674 8.044442 6.794725 8.420490 6.039858 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406570 0.000000 40 H 4.929327 6.131865 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655059 43 H 6.816026 5.599305 6.650629 8.332468 9.349281 44 H 7.244550 8.325997 3.662061 4.639130 7.108607 45 H 8.028971 6.785769 7.414442 9.288277 11.167951 46 H 5.482095 4.845271 4.479052 6.044128 9.511448 47 H 9.751571 8.559791 8.797369 10.735291 13.276252 48 H 7.808032 7.138935 6.533454 8.108707 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638134 9.138456 2.245582 10.004318 0.000000 46 H 8.497682 8.099029 4.796306 7.574000 4.297090 47 H 13.190338 11.064162 4.696868 11.209076 2.451696 48 H 10.539264 10.243555 6.345035 9.119264 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634545678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1443 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000412 -0.000002912 -0.000001941 2 9 0.000000291 -0.000002225 -0.000000718 3 9 -0.000000124 0.000001190 -0.000000227 4 8 -0.000000248 0.000001349 0.000000568 5 7 0.000000029 -0.000001044 0.000002672 6 7 0.000000033 -0.000000105 -0.000001206 7 7 -0.000000305 0.000000241 0.000003601 8 7 -0.000000171 -0.000001043 0.000004848 9 7 -0.000000333 0.000002458 0.000000038 10 6 0.000000005 0.000000022 0.000000101 11 6 0.000000127 -0.000000354 -0.000001546 12 6 0.000000053 -0.000001267 0.000001232 13 6 -0.000000054 0.000000316 -0.000000030 14 6 0.000000034 0.000001002 -0.000002650 15 6 0.000000240 -0.000001021 -0.000001591 16 6 0.000000158 -0.000000783 -0.000000452 17 6 -0.000000200 0.000001771 0.000000346 18 6 0.000000209 -0.000001102 -0.000001392 19 6 0.000000100 -0.000000546 -0.000000467 20 6 -0.000000224 0.000002099 0.000000225 21 6 0.000000079 -0.000001874 0.000003514 22 6 0.000000400 -0.000002578 -0.000001678 23 6 -0.000000125 0.000000915 -0.000000166 24 6 0.000000116 -0.000000333 -0.000001056 25 6 -0.000000262 0.000000159 0.000004689 26 6 0.000000183 -0.000001159 -0.000001154 27 6 -0.000000131 0.000001230 -0.000000665 28 6 0.000000083 -0.000000472 -0.000000792 29 6 -0.000000289 0.000001955 -0.000000448 30 6 -0.000000160 0.000001108 -0.000000453 31 6 0.000000001 0.000001906 -0.000000312 32 1 0.000000263 -0.000001281 -0.000002005 33 1 0.000000065 -0.000001409 0.000001331 34 1 0.000000237 -0.000002377 0.000000797 35 1 -0.000000092 0.000001935 -0.000002263 36 1 -0.000000008 0.000001443 -0.000002708 37 1 0.000000138 0.000000680 -0.000003822 38 1 -0.000000242 0.000001391 0.000001670 39 1 -0.000000339 0.000002681 0.000000599 40 1 0.000000208 -0.000001463 -0.000000791 41 1 -0.000000401 0.000003223 0.000000479 42 1 0.000000152 -0.000002906 0.000003163 43 1 0.000000514 -0.000003484 -0.000001834 44 1 -0.000000448 0.000001043 0.000005636 45 1 0.000000350 -0.000002365 -0.000001444 46 1 -0.000000177 0.000001885 -0.000000614 47 1 0.000000197 -0.000001087 -0.000000949 48 1 -0.000000346 0.000003188 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001528 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 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 91 DE= -2.86D-11 DEPred=-2.72D-12 R= 1.05D+01 Trust test= 1.05D+01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 ITU= -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00177 0.00276 0.00313 0.00501 Eigenvalues --- 0.00537 0.01025 0.01224 0.01452 0.01505 Eigenvalues --- 0.01811 0.01871 0.01901 0.01997 0.02067 Eigenvalues --- 0.02098 0.02138 0.02164 0.02170 0.02181 Eigenvalues --- 0.02195 0.02209 0.02214 0.02228 0.02240 Eigenvalues --- 0.02266 0.02270 0.02280 0.02320 0.02473 Eigenvalues --- 0.02520 0.02917 0.03415 0.03935 0.04654 Eigenvalues --- 0.04896 0.05073 0.05392 0.05602 0.05675 Eigenvalues --- 0.05760 0.05824 0.06033 0.06689 0.07131 Eigenvalues --- 0.07431 0.08412 0.08914 0.09312 0.12246 Eigenvalues --- 0.13012 0.14417 0.14529 0.15090 0.15407 Eigenvalues --- 0.15957 0.15979 0.16004 0.16009 0.16026 Eigenvalues --- 0.16043 0.16066 0.16227 0.16337 0.16781 Eigenvalues --- 0.18702 0.19042 0.20030 0.21318 0.21527 Eigenvalues --- 0.21958 0.22425 0.22710 0.23387 0.23446 Eigenvalues --- 0.24087 0.24399 0.24557 0.24757 0.24983 Eigenvalues --- 0.25171 0.25625 0.25968 0.26927 0.27424 Eigenvalues --- 0.27986 0.28639 0.30001 0.30389 0.31377 Eigenvalues --- 0.32804 0.33100 0.33921 0.34421 0.34455 Eigenvalues --- 0.34496 0.34600 0.34781 0.35134 0.35240 Eigenvalues --- 0.35365 0.35415 0.35440 0.35506 0.35587 Eigenvalues --- 0.35729 0.35798 0.35884 0.36096 0.36336 Eigenvalues --- 0.37420 0.41082 0.42007 0.42575 0.42910 Eigenvalues --- 0.43395 0.43828 0.44724 0.45542 0.46223 Eigenvalues --- 0.46332 0.46628 0.47353 0.47722 0.47837 Eigenvalues --- 0.48230 0.49463 0.49689 0.51788 0.52312 Eigenvalues --- 0.53388 0.54681 0.55701 0.57252 0.61197 Eigenvalues --- 0.63964 0.64973 1.26967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.46879489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36460 0.63540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.982994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699201 2.560508 2 9 0 -3.564198 -1.141137 1.726118 3 9 0 -6.997828 -1.095854 -1.446820 4 8 0 -0.865137 0.299102 -1.248623 5 7 0 -2.138680 2.031012 0.744900 6 7 0 1.551830 -1.018685 0.226075 7 7 0 -1.836903 2.740394 -0.362829 8 7 0 -3.519351 3.728119 0.763301 9 7 0 8.662033 0.908786 -1.677657 10 6 0 -1.555351 -0.206456 -0.134781 11 6 0 -0.883255 -1.559375 0.254226 12 6 0 -1.436220 0.798077 1.034077 13 6 0 -3.029949 -0.451156 -0.476843 14 6 0 -0.800261 -2.502909 -0.946775 15 6 0 0.480488 -1.380399 0.864378 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507679 -0.230944 -1.770222 18 6 0 2.651606 -0.963628 1.052156 19 6 0 -5.296487 -1.126413 0.164186 20 6 0 -4.838473 -0.441989 -2.116402 21 6 0 -3.143242 2.630365 1.400124 22 6 0 2.402605 -1.301820 2.359312 23 6 0 -5.711753 -0.886717 -1.136785 24 6 0 3.948691 -0.565169 0.487651 25 6 0 -2.694758 3.745799 -0.308719 26 6 0 5.110001 -0.509806 1.272890 27 6 0 4.036723 -0.229548 -0.871129 28 6 0 6.322518 -0.131784 0.722083 29 6 0 5.244366 0.149961 -1.433820 30 6 0 6.396695 0.200980 -0.638265 31 6 0 7.645465 0.591189 -1.211228 32 1 0 -1.524014 -2.012518 1.016869 33 1 0 -0.379403 1.029941 1.189489 34 1 0 -1.852701 0.390279 1.955062 35 1 0 -0.145846 -2.084457 -1.712895 36 1 0 -1.791229 -2.664028 -1.378805 37 1 0 -0.399245 -3.470727 -0.634994 38 1 0 -1.068409 1.252702 -1.303739 39 1 0 -2.801790 0.108821 -2.519678 40 1 0 -5.983362 -1.475468 0.925903 41 1 0 -5.196853 -0.267897 -3.124659 42 1 0 -3.555719 2.243191 2.321515 43 1 0 3.085089 -1.341516 3.196200 44 1 0 -2.716508 4.514513 -1.069109 45 1 0 5.073548 -0.764618 2.326796 46 1 0 3.139911 -0.270849 -1.478756 47 1 0 7.214242 -0.092778 1.338427 48 1 0 5.301340 0.407599 -2.486080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055913 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712129 3.122984 4.815569 7 N 5.912201 4.734293 6.521272 2.772881 1.349577 8 N 7.136053 4.963737 6.344696 4.780257 2.187867 9 N 9.345860 12.855683 15.789336 9.556293 11.125807 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918415 4.078987 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015991 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254755 9.968648 4.388115 5.657660 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937863 3.808898 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124284 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636036 11.128795 5.189851 6.622871 25 C 7.053725 5.364572 6.576724 4.013808 2.088021 26 C 4.698071 8.708945 12.423357 6.535644 7.699215 27 C 4.973003 8.083977 11.083467 4.944715 6.771801 28 C 6.072587 9.988695 13.530159 7.465368 8.733274 29 C 6.289889 9.446848 12.305428 6.114128 7.924301 30 C 6.761257 10.325260 13.481424 7.288098 8.838258 31 C 8.185532 11.716890 14.742038 8.515695 10.081123 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256708 3.891589 7.434560 2.591227 2.072404 34 H 3.393041 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939818 6.928044 2.532643 5.191265 36 H 4.786748 3.886279 5.438057 3.107206 5.164711 37 H 3.830539 4.584623 7.059772 3.847753 5.932864 38 H 5.192020 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324309 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843717 3.436313 6.098991 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168660 6.683606 44 H 7.988071 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666789 12.651799 7.013066 7.895199 46 H 4.905287 7.481557 10.171303 4.051939 6.173065 47 H 6.770904 10.836242 14.517118 8.492512 9.609366 48 H 7.114108 9.936748 12.434226 6.290350 8.272158 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608832 10.738306 12.739428 0.000000 10 C 3.231796 2.969041 4.488289 10.393226 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589141 2.425797 3.605261 10.456599 1.545803 13 C 4.669998 3.409157 4.386777 11.831899 1.533403 14 C 3.018415 5.376602 7.010245 10.085081 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296378 4.661410 12.931002 2.574527 17 C 5.495851 3.687967 4.700325 12.223316 2.546930 18 C 1.376571 5.989046 7.757360 6.861708 4.436284 19 C 6.849444 5.215234 5.204195 14.225846 3.864169 20 C 6.830502 4.712962 5.236658 13.575005 3.842030 21 C 6.061160 2.196960 1.323656 12.320759 3.595120 22 C 2.314019 6.459333 7.932030 7.769449 4.804762 23 C 7.391512 5.363712 5.451024 14.495588 4.329254 24 C 2.453373 6.717378 8.618582 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785556 4.116895 26 C 3.743709 7.842121 9.627326 4.830638 6.819126 27 C 2.828655 6.601395 8.684972 4.831126 5.640393 28 C 4.877712 8.717947 10.571799 3.509255 7.924683 29 C 4.213764 7.615887 9.717679 3.509376 6.931860 30 C 5.070245 8.620710 10.617583 2.590961 7.978379 31 C 6.464513 9.759825 11.764022 1.162684 9.297849 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975685 2.731236 4.161859 9.485925 2.159913 34 H 4.070062 3.300896 3.916529 11.136657 2.193617 35 H 2.788831 5.287868 7.162272 9.302659 2.829140 36 H 4.056950 5.499279 6.959495 11.051018 2.764578 37 H 3.249714 6.381141 7.969547 10.118005 3.498893 38 H 3.790143 1.920709 4.050613 9.743695 1.932024 39 H 5.269197 3.536691 4.938843 11.522507 2.709380 40 H 7.581394 6.052061 5.759784 15.064885 4.726809 41 H 7.572042 5.288363 5.822233 13.983816 4.712078 42 H 6.412314 3.226026 2.152757 12.924685 4.004452 43 H 3.358086 7.318107 8.674031 7.740842 5.823872 44 H 7.107214 2.102387 2.149581 11.951686 4.950637 45 H 4.108536 8.202044 9.821767 5.631443 7.093180 46 H 2.446980 5.922968 8.084821 5.650215 4.884249 47 H 5.844445 9.635578 11.407893 3.492276 8.893201 48 H 4.842406 7.804142 9.969399 3.492706 7.274604 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400231 2.450324 4.831669 5.824793 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174064 6.526271 24 C 4.938687 5.581602 7.045897 5.325876 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679865 8.326091 6.620466 4.728341 27 C 5.219296 5.885484 7.081132 5.345120 4.121074 28 C 7.360711 7.820485 9.434408 7.690338 5.975667 29 C 6.581723 7.151279 8.351134 6.619097 5.506201 30 C 7.542750 8.031675 9.450553 7.694308 6.305570 31 C 8.916925 9.357414 10.751292 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605988 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616460 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818373 8.580519 6.945469 4.859429 46 H 4.566113 5.328968 6.253280 4.559610 3.714015 47 H 8.300353 8.701536 10.409951 8.675433 6.872128 48 H 7.044677 7.611746 8.613063 6.933257 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286140 6.827747 4.503042 4.967809 22 C 6.654630 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797894 1.469648 9.267844 9.165725 25 C 4.878311 4.314083 7.253571 5.543563 5.039921 26 C 9.117096 9.143452 2.509658 10.483531 10.510188 27 C 8.136407 7.597788 2.481219 9.433189 8.964650 28 C 10.316843 10.141706 3.778426 11.674837 11.520458 29 C 9.457599 8.766787 3.760660 10.737427 10.123239 30 C 10.474943 9.978202 4.270776 11.795610 11.350212 31 C 11.821731 11.197367 5.699034 13.127683 12.559281 32 H 2.736694 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630454 5.466153 5.742718 34 H 2.891523 4.123423 4.789267 4.167404 5.117063 35 H 4.547008 3.839365 4.089927 5.565104 4.988113 36 H 3.345349 3.003216 5.342258 4.126973 3.842812 37 H 4.526216 4.631123 4.294149 5.487939 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781837 7.101116 4.363322 5.343291 43 H 7.573201 8.328464 2.219827 8.915728 9.582053 44 H 5.764071 4.861776 7.957791 6.324346 5.492401 45 H 9.227912 9.524065 2.744105 10.599311 10.867118 46 H 7.388450 6.654096 2.669063 8.637364 8.005654 47 H 11.240171 11.164335 4.653813 12.608156 12.542956 48 H 9.807951 8.861095 4.628225 11.031366 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831958 2.536957 9.801345 0.000000 25 C 2.089372 7.653754 5.590005 7.959526 0.000000 26 C 8.831358 3.022845 11.093194 1.402964 9.029171 27 C 8.055408 3.775693 9.774212 1.402382 7.837890 28 C 9.883816 4.406271 12.200368 2.424425 9.869623 29 C 9.194325 4.956927 11.009063 2.425332 8.787809 30 C 10.053226 5.215040 12.167421 2.801321 9.763650 31 C 11.285992 6.619655 13.438937 4.229598 10.848332 32 H 4.932053 4.210175 4.841778 5.685542 6.023790 33 H 3.200708 3.813812 6.125282 4.665764 3.870579 34 H 2.644134 4.597199 5.107105 6.059894 4.134403 35 H 6.395688 4.867237 5.722395 4.890385 6.516176 36 H 6.130333 5.780776 4.311370 6.390270 6.561046 37 H 6.992463 4.639007 5.928882 5.348565 7.579847 38 H 3.676107 5.656100 5.115234 5.628945 3.138568 39 H 4.673288 7.271875 3.372147 7.420733 4.257629 40 H 5.014881 8.509363 2.162193 9.983305 6.292919 41 H 5.752469 9.428398 2.144692 9.837587 5.504521 42 H 1.081204 6.933265 5.138545 8.219861 3.149161 43 H 7.602226 1.080621 9.816620 2.946992 8.460016 44 H 3.135160 8.472846 6.176516 8.523588 1.081474 45 H 8.938695 2.724624 11.328460 2.165072 9.361430 46 H 7.495532 4.041941 8.879650 2.146511 7.179541 47 H 10.709659 5.065160 13.184777 3.407462 10.753420 48 H 9.557941 5.899373 11.170678 3.408667 8.934319 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701872 5.033352 6.817904 6.267607 7.067063 34 H 7.053703 6.561772 8.284141 7.868331 8.649492 35 H 6.246468 4.652219 7.182046 5.841651 7.013052 36 H 7.700594 6.336360 8.755506 7.577675 8.706250 37 H 6.539027 5.498983 7.627076 6.752618 7.724393 38 H 6.922298 5.333535 7.787590 6.409687 7.568141 39 H 8.795607 7.042547 9.686067 8.119199 9.389373 40 H 11.140718 10.255913 12.380699 11.587588 12.590588 41 H 11.208398 9.504672 12.145445 10.585489 11.866438 42 H 9.152777 8.599569 10.284856 9.794164 10.582130 43 H 2.913954 4.322643 4.250371 5.322036 5.296145 44 H 9.590776 8.255388 10.319905 9.086135 10.091713 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387757 3.255225 0.000000 34 H 10.014036 2.600322 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030425 2.473889 4.856454 4.871169 1.774211 38 H 8.739438 4.031682 2.596255 3.461022 3.486425 39 H 10.539917 4.317401 4.524858 4.582935 3.537712 40 H 13.949313 4.492492 6.144176 4.647853 6.435116 41 H 13.012470 5.803938 6.595762 6.117198 5.550283 42 H 11.860688 4.892953 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653322 5.377853 5.923691 44 H 11.080756 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841124 5.852229 7.031706 6.730761 46 H 4.595074 5.568999 4.604037 6.095438 3.760344 47 H 2.674790 8.952425 7.677638 9.100716 8.212688 48 H 2.674674 8.044443 6.794701 8.420471 6.039867 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929333 6.131869 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655063 43 H 6.816025 5.599301 6.650636 8.332471 9.349278 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028972 6.785770 7.414445 9.288280 11.167948 46 H 5.482101 4.845284 4.479039 6.044127 9.511445 47 H 9.751574 8.559797 8.797367 10.735292 13.276248 48 H 7.808040 7.138949 6.533439 8.108705 11.938679 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473608 7.597074 0.000000 44 H 5.766181 4.166474 9.281404 0.000000 45 H 11.638136 9.138446 2.245583 10.004317 0.000000 46 H 8.497683 8.099007 4.796306 7.573978 4.297090 47 H 13.190340 11.064144 4.696868 11.209065 2.451696 48 H 10.539265 10.243528 6.345035 9.119234 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636607081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.89D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000002897 -0.000001937 2 9 0.000000296 -0.000002233 -0.000000713 3 9 -0.000000111 0.000001188 -0.000000227 4 8 -0.000000195 0.000001351 0.000000561 5 7 -0.000000024 -0.000001057 0.000002751 6 7 0.000000095 -0.000000165 -0.000001289 7 7 -0.000000220 0.000000285 0.000003496 8 7 -0.000000130 -0.000001132 0.000004829 9 7 -0.000000287 0.000002454 0.000000014 10 6 -0.000000008 0.000000036 0.000000088 11 6 0.000000134 -0.000000375 -0.000001564 12 6 0.000000083 -0.000001301 0.000001206 13 6 -0.000000026 0.000000334 -0.000000017 14 6 0.000000032 0.000001011 -0.000002650 15 6 0.000000185 -0.000001000 -0.000001519 16 6 0.000000097 -0.000000801 -0.000000422 17 6 -0.000000224 0.000001784 0.000000301 18 6 0.000000211 -0.000001079 -0.000001316 19 6 0.000000094 -0.000000549 -0.000000491 20 6 -0.000000252 0.000002092 0.000000243 21 6 0.000000006 -0.000001810 0.000003512 22 6 0.000000376 -0.000002563 -0.000001702 23 6 -0.000000100 0.000000911 -0.000000154 24 6 0.000000090 -0.000000327 -0.000001069 25 6 -0.000000319 0.000000196 0.000004754 26 6 0.000000206 -0.000001151 -0.000001144 27 6 -0.000000104 0.000001245 -0.000000691 28 6 0.000000106 -0.000000440 -0.000000893 29 6 -0.000000195 0.000001957 -0.000000400 30 6 -0.000000098 0.000001115 -0.000000491 31 6 -0.000000207 0.000001859 -0.000000217 32 1 0.000000262 -0.000001283 -0.000002000 33 1 0.000000087 -0.000001408 0.000001336 34 1 0.000000228 -0.000002380 0.000000802 35 1 -0.000000091 0.000001934 -0.000002265 36 1 -0.000000013 0.000001443 -0.000002709 37 1 0.000000136 0.000000680 -0.000003817 38 1 -0.000000258 0.000001404 0.000001684 39 1 -0.000000340 0.000002691 0.000000603 40 1 0.000000215 -0.000001468 -0.000000798 41 1 -0.000000397 0.000003226 0.000000483 42 1 0.000000160 -0.000002912 0.000003140 43 1 0.000000498 -0.000003483 -0.000001838 44 1 -0.000000433 0.000001026 0.000005642 45 1 0.000000349 -0.000002361 -0.000001430 46 1 -0.000000182 0.000001876 -0.000000615 47 1 0.000000175 -0.000001093 -0.000000946 48 1 -0.000000358 0.000003168 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 92 DE= 2.73D-11 DEPred=-3.98D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 ITU= 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00171 0.00281 0.00308 0.00502 Eigenvalues --- 0.00536 0.01025 0.01222 0.01452 0.01507 Eigenvalues --- 0.01812 0.01873 0.01905 0.01999 0.02068 Eigenvalues --- 0.02099 0.02138 0.02164 0.02170 0.02181 Eigenvalues --- 0.02195 0.02209 0.02215 0.02229 0.02240 Eigenvalues --- 0.02267 0.02270 0.02279 0.02322 0.02473 Eigenvalues --- 0.02520 0.02912 0.03417 0.03936 0.04626 Eigenvalues --- 0.04891 0.05074 0.05401 0.05602 0.05674 Eigenvalues --- 0.05759 0.05820 0.06020 0.06706 0.07130 Eigenvalues --- 0.07438 0.08409 0.08920 0.09314 0.12262 Eigenvalues --- 0.12999 0.14410 0.14517 0.15161 0.15405 Eigenvalues --- 0.15955 0.15977 0.16004 0.16009 0.16026 Eigenvalues --- 0.16043 0.16070 0.16222 0.16332 0.16803 Eigenvalues --- 0.18707 0.19104 0.20065 0.21313 0.21502 Eigenvalues --- 0.21963 0.22422 0.22709 0.23384 0.23447 Eigenvalues --- 0.24088 0.24389 0.24548 0.24752 0.24984 Eigenvalues --- 0.25172 0.25622 0.25974 0.26950 0.27421 Eigenvalues --- 0.27951 0.28680 0.30001 0.30389 0.31421 Eigenvalues --- 0.32840 0.33098 0.33927 0.34421 0.34456 Eigenvalues --- 0.34496 0.34602 0.34780 0.35133 0.35240 Eigenvalues --- 0.35367 0.35416 0.35439 0.35506 0.35588 Eigenvalues --- 0.35730 0.35812 0.35900 0.36104 0.36344 Eigenvalues --- 0.37425 0.41077 0.42007 0.42576 0.42915 Eigenvalues --- 0.43396 0.43861 0.44726 0.45541 0.46207 Eigenvalues --- 0.46336 0.46628 0.47351 0.47723 0.47840 Eigenvalues --- 0.48239 0.49447 0.49736 0.51789 0.52313 Eigenvalues --- 0.53394 0.54686 0.55692 0.57262 0.61229 Eigenvalues --- 0.63975 0.64969 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.48485949D-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= 6.15265965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 0.00000 -0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 0.00000 0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 -0.00000 0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00000 -0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 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-2.18634 -0.00000 0.00000 -0.00001 -0.00001 -2.18634 D66 0.92794 -0.00000 0.00000 -0.00001 -0.00001 0.92793 D67 -0.12141 -0.00000 0.00000 -0.00001 -0.00001 -0.12142 D68 2.99286 -0.00000 0.00000 -0.00001 -0.00001 2.99286 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12423 0.00000 0.00000 0.00000 0.00000 -3.12423 D90 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D91 0.01574 0.00000 0.00000 0.00000 0.00000 0.01575 D92 -3.12567 0.00000 0.00000 0.00000 0.00000 -3.12567 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000008 0.000004 NO Predicted change in Energy=-4.067278D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560512 2 9 0 -3.564200 -1.141142 1.726115 3 9 0 -6.997824 -1.095860 -1.446829 4 8 0 -0.865136 0.299108 -1.248618 5 7 0 -2.138688 2.031012 0.744906 6 7 0 1.551832 -1.018683 0.226076 7 7 0 -1.836908 2.740398 -0.362821 8 7 0 -3.519363 3.728116 0.763305 9 7 0 8.662037 0.908767 -1.677666 10 6 0 -1.555351 -0.206453 -0.134778 11 6 0 -0.883254 -1.559371 0.254229 12 6 0 -1.436225 0.798078 1.034082 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502904 -0.946774 15 6 0 0.480489 -1.380393 0.864380 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507677 -0.230941 -1.770222 18 6 0 2.651608 -0.963623 1.052157 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838470 -0.441988 -2.116406 21 6 0 -3.143254 2.630361 1.400126 22 6 0 2.402606 -1.301808 2.359315 23 6 0 -5.711750 -0.886720 -1.136791 24 6 0 3.948693 -0.565168 0.487650 25 6 0 -2.694766 3.745800 -0.308713 26 6 0 5.110004 -0.509806 1.272888 27 6 0 4.036725 -0.229552 -0.871131 28 6 0 6.322521 -0.131789 0.722079 29 6 0 5.244369 0.149952 -1.433824 30 6 0 6.396699 0.200971 -0.638270 31 6 0 7.645470 0.591175 -1.211234 32 1 0 -1.524011 -2.012516 1.016871 33 1 0 -0.379409 1.029945 1.189497 34 1 0 -1.852707 0.390278 1.955066 35 1 0 -0.145844 -2.084451 -1.712893 36 1 0 -1.791226 -2.664025 -1.378803 37 1 0 -0.399240 -3.470721 -0.634993 38 1 0 -1.068410 1.252708 -1.303732 39 1 0 -2.801786 0.108827 -2.519677 40 1 0 -5.983362 -1.475477 0.925894 41 1 0 -5.196847 -0.267895 -3.124663 42 1 0 -3.555733 2.243184 2.321515 43 1 0 3.085090 -1.341499 3.196203 44 1 0 -2.716516 4.514515 -1.069101 45 1 0 5.073550 -0.764615 2.326795 46 1 0 3.139912 -0.270853 -1.478758 47 1 0 7.214246 -0.092783 1.338423 48 1 0 5.301343 0.407587 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055907 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122984 4.815575 7 N 5.912194 4.734295 6.521273 2.772882 1.349577 8 N 7.136048 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855689 15.789335 9.556296 11.125823 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918418 4.078984 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388113 5.657665 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937858 3.808897 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124280 5.859808 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128795 5.189851 6.622880 25 C 7.053718 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708951 12.423358 6.535643 7.699224 27 C 4.973003 8.083982 11.083465 4.944717 6.771813 28 C 6.072587 9.988701 13.530159 7.465369 8.733286 29 C 6.289889 9.446853 12.305426 6.114131 7.924315 30 C 6.761257 10.325265 13.481424 7.288100 8.838272 31 C 8.185532 11.716896 14.742037 8.515698 10.081138 32 H 2.767225 2.329097 6.072290 3.303053 4.099013 33 H 3.256700 3.891590 7.434560 2.591227 2.072404 34 H 3.393037 2.308002 6.344583 3.353684 2.058709 35 H 4.383502 4.939815 6.928040 2.532644 5.191266 36 H 4.786751 3.886274 5.438054 3.107209 5.164711 37 H 3.830545 4.584621 7.059770 3.847754 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843713 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168655 6.683603 44 H 7.988063 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666794 12.651800 7.013065 7.895206 46 H 4.905287 7.481560 10.171301 4.051942 6.173077 47 H 6.770904 10.836248 14.517118 8.492512 9.609377 48 H 7.114108 9.936752 12.434224 6.290354 8.272173 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738321 12.739450 0.000000 10 C 3.231798 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589147 2.425797 3.605261 10.456611 1.545803 13 C 4.669999 3.409157 4.386775 11.831901 1.533403 14 C 3.018413 5.376603 7.010243 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661408 12.931006 2.574527 17 C 5.495851 3.687967 4.700322 12.223316 2.546930 18 C 1.376571 5.989049 7.757366 6.861708 4.436285 19 C 6.849445 5.215236 5.204193 14.225848 3.864169 20 C 6.830502 4.712962 5.236654 13.575004 3.842030 21 C 6.061167 2.196960 1.323656 12.320779 3.595119 22 C 2.314019 6.459329 7.932029 7.769449 4.804760 23 C 7.391512 5.363712 5.451021 14.495588 4.329254 24 C 2.453373 6.717384 8.618592 5.392281 5.550729 25 C 6.404678 1.322755 1.352588 11.785575 4.116895 26 C 3.743709 7.842127 9.627338 4.830638 6.819128 27 C 2.828655 6.601405 8.684986 4.831126 5.640396 28 C 4.877712 8.717956 10.571814 3.509255 7.924686 29 C 4.213764 7.615901 9.717697 3.509376 6.931864 30 C 5.070245 8.620722 10.617601 2.590961 7.978383 31 C 6.464513 9.759839 11.764042 1.162684 9.297853 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731235 4.161860 9.485940 2.159913 34 H 4.070069 3.300896 3.916529 11.136670 2.193617 35 H 2.788829 5.287869 7.162270 9.302654 2.829140 36 H 4.056948 5.499281 6.959493 11.051013 2.764578 37 H 3.249710 6.381142 7.969546 10.117996 3.498893 38 H 3.790145 1.920710 4.050612 9.743702 1.932024 39 H 5.269196 3.536690 4.938839 11.522506 2.709380 40 H 7.581395 6.052063 5.759783 15.064888 4.726809 41 H 7.572041 5.288363 5.822228 13.983813 4.712078 42 H 6.412321 3.226026 2.152757 12.924706 4.004451 43 H 3.358086 7.318101 8.674029 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951705 4.950637 45 H 4.108536 8.202048 9.821776 5.631443 7.093181 46 H 2.446980 5.922980 8.084834 5.650215 4.884253 47 H 5.844445 9.635587 11.407909 3.492276 8.893204 48 H 4.842406 7.804158 9.969418 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571912 6.187087 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581610 7.045898 5.325873 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679873 8.326093 6.620463 4.728341 27 C 5.219296 5.885494 7.081133 5.345116 4.121074 28 C 7.360711 7.820494 9.434410 7.690334 5.975667 29 C 6.581722 7.151291 8.351136 6.619092 5.506201 30 C 7.542749 8.031686 9.450556 7.694303 6.305570 31 C 8.916925 9.357426 10.751294 8.998532 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449298 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818378 8.580520 6.945468 4.859429 46 H 4.566113 5.328978 6.253281 4.559606 3.714015 47 H 8.300353 8.701545 10.409953 8.675429 6.872128 48 H 7.044677 7.611758 8.613065 6.933251 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286136 6.827754 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469647 9.267846 9.165724 25 C 4.878311 4.314082 7.253574 5.543563 5.039919 26 C 9.117099 9.143452 2.509658 10.483534 10.510187 27 C 8.136410 7.597787 2.481219 9.433190 8.964649 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457601 8.766787 3.760660 10.737428 10.123238 30 C 10.474946 9.978202 4.270776 11.795612 11.350211 31 C 11.821734 11.197366 5.699034 13.127685 12.559279 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167405 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988110 36 H 3.345345 3.003216 5.342256 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101124 4.363318 5.343286 43 H 7.573203 8.328463 2.219827 8.915730 9.582052 44 H 5.764071 4.861775 7.957793 6.324347 5.492400 45 H 9.227916 9.524065 2.744105 10.599314 10.867118 46 H 7.388452 6.654095 2.669063 8.637364 8.005652 47 H 11.240175 11.164335 4.653813 12.608159 12.542955 48 H 9.807954 8.861095 4.628225 11.031367 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831968 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590004 7.959535 0.000000 26 C 8.831370 3.022845 11.093195 1.402964 9.029179 27 C 8.055421 3.775693 9.774212 1.402382 7.837902 28 C 9.883831 4.406271 12.200369 2.424425 9.869635 29 C 9.194342 4.956927 11.009062 2.425332 8.787825 30 C 10.053243 5.215040 12.167421 2.801321 9.763665 31 C 11.286011 6.619655 13.438937 4.229598 10.848349 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665774 3.870579 34 H 2.644134 4.597200 5.107105 6.059903 4.134403 35 H 6.395687 4.867238 5.722391 4.890383 6.516176 36 H 6.130330 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639009 5.928880 5.348559 7.579847 38 H 3.676106 5.656095 5.115235 5.628947 3.138568 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014879 8.509366 2.162193 9.983308 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933267 5.138540 8.219873 3.149161 43 H 7.602225 1.080621 9.816621 2.946992 8.460011 44 H 3.135160 8.472842 6.176516 8.523595 1.081474 45 H 8.938705 2.724625 11.328461 2.165072 9.361436 46 H 7.495545 4.041941 8.879649 2.146511 7.179553 47 H 10.709674 5.065160 13.184778 3.407462 10.753432 48 H 9.557958 5.899373 11.170677 3.408667 8.934336 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701881 5.033365 6.817916 6.267622 7.067076 34 H 7.053712 6.561782 8.284151 7.868343 8.649504 35 H 6.246466 4.652215 7.182042 5.841646 7.013047 36 H 7.700591 6.336356 8.755502 7.577671 8.706245 37 H 6.539022 5.498976 7.627070 6.752609 7.724385 38 H 6.922299 5.333539 7.787593 6.409694 7.568146 39 H 8.795606 7.042545 9.686065 8.119198 9.389372 40 H 11.140722 10.255914 12.380702 11.587589 12.590591 41 H 11.208397 9.504669 12.145443 10.585486 11.866436 42 H 9.152790 8.599584 10.284872 9.794181 10.582148 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590783 8.255400 10.319915 9.086150 10.091727 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387771 3.255224 0.000000 34 H 10.014049 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030416 2.473889 4.856455 4.871169 1.774211 38 H 8.739444 4.031682 2.596254 3.461022 3.486426 39 H 10.539916 4.317403 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647854 6.435112 41 H 13.012467 5.803941 6.595762 6.117198 5.550280 42 H 11.860708 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653318 5.377853 5.923693 44 H 11.080774 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852235 7.031713 6.730759 46 H 4.595074 5.568998 4.604051 6.095448 3.760339 47 H 2.674790 8.952425 7.677649 9.100727 8.212685 48 H 2.674674 8.044442 6.794716 8.420483 6.039861 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406569 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655059 43 H 6.816026 5.599304 6.650631 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639130 7.108607 45 H 8.028970 6.785767 7.414445 9.288278 11.167952 46 H 5.482097 4.845276 4.479045 6.044125 9.511446 47 H 9.751570 8.559790 8.797370 10.735291 13.276252 48 H 7.808035 7.138940 6.533447 8.108704 11.938680 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597076 0.000000 44 H 5.766179 4.166474 9.281398 0.000000 45 H 11.638135 9.138458 2.245583 10.004322 0.000000 46 H 8.497680 8.099020 4.796306 7.573989 4.297090 47 H 13.190338 11.064161 4.696868 11.209076 2.451696 48 H 10.539262 10.243545 6.345035 9.119252 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635294352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000496 -0.000002896 -0.000001970 2 9 0.000000320 -0.000002233 -0.000000677 3 9 -0.000000095 0.000001195 -0.000000220 4 8 -0.000000189 0.000001327 0.000000552 5 7 -0.000000113 -0.000001044 0.000002841 6 7 0.000000111 -0.000000140 -0.000001344 7 7 -0.000000149 0.000000270 0.000003359 8 7 -0.000000071 -0.000001229 0.000004885 9 7 -0.000000304 0.000002462 0.000000023 10 6 0.000000013 0.000000011 0.000000089 11 6 0.000000107 -0.000000349 -0.000001600 12 6 0.000000092 -0.000001332 0.000001200 13 6 -0.000000022 0.000000333 0.000000013 14 6 0.000000030 0.000001004 -0.000002655 15 6 0.000000128 -0.000001015 -0.000001460 16 6 0.000000064 -0.000000793 -0.000000475 17 6 -0.000000233 0.000001776 0.000000286 18 6 0.000000229 -0.000001068 -0.000001209 19 6 0.000000088 -0.000000540 -0.000000508 20 6 -0.000000257 0.000002088 0.000000248 21 6 -0.000000028 -0.000001718 0.000003510 22 6 0.000000349 -0.000002601 -0.000001700 23 6 -0.000000114 0.000000907 -0.000000132 24 6 0.000000101 -0.000000322 -0.000001083 25 6 -0.000000370 0.000000219 0.000004799 26 6 0.000000219 -0.000001154 -0.000001136 27 6 -0.000000106 0.000001234 -0.000000711 28 6 0.000000101 -0.000000444 -0.000000873 29 6 -0.000000205 0.000001962 -0.000000406 30 6 -0.000000121 0.000001124 -0.000000482 31 6 -0.000000145 0.000001864 -0.000000245 32 1 0.000000259 -0.000001286 -0.000001992 33 1 0.000000092 -0.000001400 0.000001335 34 1 0.000000227 -0.000002375 0.000000795 35 1 -0.000000093 0.000001936 -0.000002259 36 1 -0.000000013 0.000001445 -0.000002708 37 1 0.000000138 0.000000679 -0.000003815 38 1 -0.000000259 0.000001431 0.000001683 39 1 -0.000000333 0.000002680 0.000000597 40 1 0.000000221 -0.000001459 -0.000000799 41 1 -0.000000396 0.000003225 0.000000479 42 1 0.000000181 -0.000002901 0.000003119 43 1 0.000000492 -0.000003486 -0.000001867 44 1 -0.000000424 0.000001015 0.000005632 45 1 0.000000348 -0.000002366 -0.000001437 46 1 -0.000000185 0.000001876 -0.000000612 47 1 0.000000178 -0.000001090 -0.000000948 48 1 -0.000000355 0.000003175 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001528 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 0.000000021 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 93 Trust test= 0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00175 0.00277 0.00312 0.00503 Eigenvalues --- 0.00537 0.01025 0.01223 0.01452 0.01506 Eigenvalues --- 0.01811 0.01871 0.01903 0.01999 0.02067 Eigenvalues --- 0.02097 0.02138 0.02164 0.02170 0.02181 Eigenvalues --- 0.02194 0.02209 0.02214 0.02229 0.02240 Eigenvalues --- 0.02267 0.02270 0.02280 0.02322 0.02473 Eigenvalues --- 0.02520 0.02917 0.03424 0.03935 0.04645 Eigenvalues --- 0.04895 0.05077 0.05395 0.05603 0.05675 Eigenvalues --- 0.05763 0.05823 0.06029 0.06702 0.07134 Eigenvalues --- 0.07455 0.08414 0.08918 0.09313 0.12243 Eigenvalues --- 0.12990 0.14425 0.14517 0.15116 0.15404 Eigenvalues --- 0.15956 0.15978 0.16004 0.16009 0.16026 Eigenvalues --- 0.16044 0.16067 0.16228 0.16336 0.16786 Eigenvalues --- 0.18708 0.19085 0.20042 0.21321 0.21509 Eigenvalues --- 0.21959 0.22424 0.22709 0.23389 0.23452 Eigenvalues --- 0.24089 0.24385 0.24549 0.24762 0.24984 Eigenvalues --- 0.25171 0.25633 0.25976 0.26940 0.27429 Eigenvalues --- 0.27971 0.28647 0.30014 0.30423 0.31395 Eigenvalues --- 0.32842 0.33131 0.33923 0.34422 0.34456 Eigenvalues --- 0.34496 0.34603 0.34781 0.35136 0.35238 Eigenvalues --- 0.35365 0.35416 0.35438 0.35506 0.35588 Eigenvalues --- 0.35734 0.35815 0.35892 0.36093 0.36344 Eigenvalues --- 0.37440 0.41087 0.42004 0.42573 0.42934 Eigenvalues --- 0.43397 0.43841 0.44755 0.45542 0.46239 Eigenvalues --- 0.46351 0.46633 0.47348 0.47724 0.47842 Eigenvalues --- 0.48212 0.49465 0.49734 0.51785 0.52307 Eigenvalues --- 0.53411 0.54693 0.55702 0.57259 0.61211 Eigenvalues --- 0.63984 0.65015 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.88580470D-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= 6.14630190D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89637 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 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A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.779309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699242 2.560504 2 9 0 -3.564193 -1.141110 1.726132 3 9 0 -6.997839 -1.095841 -1.446789 4 8 0 -0.865137 0.299073 -1.248642 5 7 0 -2.138656 2.031013 0.744873 6 7 0 1.551824 -1.018691 0.226081 7 7 0 -1.836882 2.740382 -0.362867 8 7 0 -3.519311 3.728133 0.763267 9 7 0 8.662008 0.908859 -1.677635 10 6 0 -1.555348 -0.206468 -0.134790 11 6 0 -0.883260 -1.559388 0.254228 12 6 0 -1.436203 0.798076 1.034057 13 6 0 -3.029950 -0.451161 -0.476840 14 6 0 -0.800270 -2.502931 -0.946767 15 6 0 0.480483 -1.380416 0.864380 16 6 0 -3.962135 -0.902154 0.458154 17 6 0 -3.507685 -0.230962 -1.770220 18 6 0 2.651601 -0.963645 1.052160 19 6 0 -5.296490 -1.126393 0.164208 20 6 0 -4.838482 -0.442001 -2.116391 21 6 0 -3.143207 2.630382 1.400098 22 6 0 2.402603 -1.301857 2.359311 23 6 0 -5.711760 -0.886709 -1.136763 24 6 0 3.948683 -0.565172 0.487658 25 6 0 -2.694727 3.745794 -0.308760 26 6 0 5.110004 -0.509858 1.272885 27 6 0 4.036701 -0.229484 -0.871107 28 6 0 6.322516 -0.131817 0.722082 29 6 0 5.244340 0.150043 -1.433794 30 6 0 6.396679 0.201015 -0.638251 31 6 0 7.645445 0.591245 -1.211209 32 1 0 -1.524022 -2.012522 1.016873 33 1 0 -0.379383 1.029934 1.189461 34 1 0 -1.852681 0.390290 1.955049 35 1 0 -0.145851 -2.084489 -1.712888 36 1 0 -1.791239 -2.664045 -1.378797 37 1 0 -0.399263 -3.470749 -0.634978 38 1 0 -1.068404 1.252674 -1.303766 39 1 0 -2.801796 0.108788 -2.519684 40 1 0 -5.983363 -1.475432 0.925933 41 1 0 -5.196865 -0.267920 -3.124648 42 1 0 -3.555680 2.243222 2.321497 43 1 0 3.085089 -1.341560 3.196198 44 1 0 -2.716477 4.514500 -1.069158 45 1 0 5.073562 -0.764726 2.326778 46 1 0 3.139880 -0.270749 -1.478724 47 1 0 7.214249 -0.092849 1.338416 48 1 0 5.301302 0.407734 -2.486041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744707 4.675404 0.000000 4 O 4.595146 4.267119 6.292462 0.000000 5 N 5.055939 3.613501 6.179989 2.931819 0.000000 6 N 2.560020 5.332801 8.712128 3.122981 4.815546 7 N 5.912230 4.734289 6.521271 2.772881 1.349577 8 N 7.136079 4.963733 6.344701 4.780258 2.187867 9 N 9.345861 12.855660 15.789330 9.556274 11.125742 10 C 3.848778 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653945 2.961039 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906575 14 C 3.918404 4.078996 6.374934 2.818965 5.020914 15 C 1.746931 4.142377 7.832483 3.015997 4.302560 16 C 5.222129 1.350269 3.589125 3.734634 3.465654 17 C 6.248921 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254744 9.968647 4.388120 5.657647 19 C 6.530298 2.332526 2.343253 4.864667 4.503143 20 C 7.395837 4.108229 2.353443 4.133963 4.646687 21 C 5.937887 3.808895 6.070230 4.200051 1.340778 22 C 1.710429 6.002450 10.143823 5.124298 5.859818 23 C 7.489972 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636022 11.128793 5.189848 6.622842 25 C 7.053753 5.364568 6.576725 4.013808 2.088021 26 C 4.698073 8.708938 12.423360 6.535655 7.699214 27 C 4.973002 8.083953 11.083459 4.944687 6.771726 28 C 6.072589 9.988684 13.530159 7.465372 8.733258 29 C 6.289889 9.446822 12.305419 6.114099 7.924220 30 C 6.761257 10.325240 13.481420 7.288084 8.838205 31 C 8.185533 11.716868 14.742032 8.515678 10.081062 32 H 2.767222 2.329099 6.072282 3.303053 4.099016 33 H 3.256739 3.891588 7.434560 2.591227 2.072404 34 H 3.393059 2.307999 6.344583 3.353684 2.058709 35 H 4.383489 4.939826 6.928057 2.532641 5.191264 36 H 4.786740 3.886294 5.438067 3.107198 5.164712 37 H 3.830519 4.584631 7.059776 3.847751 5.932864 38 H 5.192043 4.597765 6.379199 0.976581 2.438887 39 H 6.457629 4.491152 4.495443 2.324307 3.846042 40 H 6.933692 2.569917 2.608267 5.837284 5.206699 41 H 8.351585 5.192123 2.596954 4.754445 5.441593 42 H 5.843736 3.436312 6.098998 4.874897 2.130430 43 H 2.445228 6.812798 11.103294 6.168676 6.683618 44 H 7.988100 6.365390 7.067432 4.607547 3.129264 45 H 4.428417 8.666790 12.651805 7.013091 7.895231 46 H 4.905285 7.481526 10.171290 4.051889 6.172960 47 H 6.770906 10.836235 14.517121 8.492523 9.609366 48 H 7.114107 9.936716 12.434213 6.290305 8.272050 6 7 8 9 10 6 N 0.000000 7 N 5.095175 0.000000 8 N 6.966873 2.252643 0.000000 9 N 7.608831 10.738239 12.739343 0.000000 10 C 3.231787 2.969041 4.488290 10.393204 0.000000 11 C 2.494550 4.447271 5.930073 10.046715 1.559945 12 C 3.589118 2.425797 3.605261 10.456549 1.545803 13 C 4.669993 3.409156 4.386780 11.831882 1.533403 14 C 3.018425 5.376600 7.010247 10.085098 2.550135 15 C 1.298477 4.884392 6.488902 8.867918 2.553645 16 C 5.520071 4.296376 4.661410 12.930985 2.574527 17 C 5.495850 3.687968 4.700332 12.223306 2.546930 18 C 1.376571 5.989039 7.757345 6.861708 4.436281 19 C 6.849440 5.215231 5.204196 14.225832 3.864169 20 C 6.830502 4.712962 5.236665 13.574998 3.842030 21 C 6.061136 2.196960 1.323656 12.320682 3.595122 22 C 2.314018 6.459348 7.932038 7.769450 4.804768 23 C 7.391510 5.363710 5.451029 14.495580 4.329254 24 C 2.453372 6.717353 8.618548 5.392281 5.550718 25 C 6.404652 1.322755 1.352588 11.785477 4.116896 26 C 3.743709 7.842127 9.627323 4.830638 6.819128 27 C 2.828654 6.601317 8.684886 4.831126 5.640364 28 C 4.877711 8.717936 10.571778 3.509255 7.924680 29 C 4.213763 7.615801 9.717581 3.509376 6.931830 30 C 5.070244 8.620658 10.617518 2.590961 7.978361 31 C 6.464512 9.759764 11.763945 1.162684 9.297828 32 H 3.327744 4.958997 6.082813 10.933895 2.142228 33 H 2.975656 2.731237 4.161859 9.485867 2.159913 34 H 4.070039 3.300896 3.916529 11.136607 2.193617 35 H 2.788839 5.287865 7.162273 9.302674 2.829141 36 H 4.056956 5.499275 6.959498 11.051033 2.764577 37 H 3.249731 6.381139 7.969548 10.118040 3.498893 38 H 3.790135 1.920709 4.050613 9.743660 1.932024 39 H 5.269197 3.536694 4.938852 11.522498 2.709380 40 H 7.581389 6.052058 5.759783 15.064870 4.726809 41 H 7.572044 5.288365 5.822243 13.983813 4.712078 42 H 6.412289 3.226026 2.152757 12.924608 4.004455 43 H 3.358086 7.318127 8.674044 7.740844 5.823879 44 H 7.107196 2.102387 2.149581 11.951603 4.950637 45 H 4.108536 8.202085 9.821803 5.631443 7.093195 46 H 2.446978 5.922854 8.084702 5.650216 4.884205 47 H 5.844444 9.635586 11.407893 3.492276 8.893204 48 H 4.842404 7.804023 9.969266 3.492706 7.274563 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066278 0.000000 15 C 1.504697 2.906596 3.871114 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812306 4.486715 17 C 3.570814 3.635097 1.396263 3.629051 4.916081 18 C 3.672445 4.451306 5.905972 4.275573 2.218719 19 C 4.435333 4.400231 2.450323 4.831678 5.824791 20 C 4.744699 4.799857 2.441106 4.682159 6.169037 21 C 4.896382 2.530849 3.609935 6.111304 5.431817 22 C 3.910831 4.571919 6.187089 4.757219 2.436296 23 C 5.069691 5.082456 2.795945 5.174070 6.526270 24 C 4.938687 5.581576 7.045890 5.325884 3.582590 25 C 5.634121 3.475067 4.213675 6.560685 6.142984 26 C 6.169148 6.679861 8.326093 6.620464 4.728341 27 C 5.219295 5.885423 7.081111 5.345145 4.121073 28 C 7.360711 7.820470 9.434406 7.690340 5.975667 29 C 6.581721 7.151215 8.351112 6.619122 5.506200 30 C 7.542749 8.031633 9.450541 7.694322 6.305569 31 C 8.916924 9.357367 10.751277 8.998553 7.715711 32 H 1.094319 2.812021 2.633790 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149909 2.579697 34 H 2.762936 1.089940 2.829857 4.230701 3.125478 35 H 2.165421 4.185678 3.537457 1.091009 2.744143 36 H 2.170591 4.234879 2.691614 1.092990 3.440970 37 H 2.162925 4.699339 4.007922 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782052 3.746074 39 H 3.762735 3.868984 2.130447 3.647088 4.943984 40 H 5.144831 5.084998 3.426304 5.605998 6.464838 41 H 5.629554 5.707343 3.426366 5.391520 7.027253 42 H 5.086774 2.870215 3.920049 6.387472 5.616454 43 H 4.944738 5.449309 7.188722 5.797323 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979195 45 H 6.356940 6.818395 8.580531 6.945456 4.859430 46 H 4.566111 5.328883 6.253249 4.559649 3.714013 47 H 8.300353 8.701534 10.409954 8.675429 6.872128 48 H 7.044676 7.611664 8.613033 6.933291 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640643 6.814650 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758261 1.391184 8.149428 2.424725 0.000000 21 C 3.746560 4.286147 6.827730 4.503045 4.967816 22 C 6.654627 7.289125 1.372965 8.007827 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918048 7.797893 1.469648 9.267837 9.165725 25 C 4.878309 4.314088 7.253561 5.543561 5.039925 26 C 9.117094 9.143459 2.509659 10.483529 10.510194 27 C 8.136387 7.597774 2.481219 9.433174 8.964640 28 C 10.316838 10.141709 3.778426 11.674832 11.520462 29 C 9.457577 8.766772 3.760659 10.737410 10.123229 30 C 10.474928 9.978196 4.270776 11.795599 11.350208 31 C 11.821714 11.197358 5.699034 13.127670 12.559275 32 H 2.736692 3.857041 4.305487 3.967843 4.823850 33 H 4.135684 4.487298 3.630437 5.466152 5.742718 34 H 2.891523 4.123424 4.789249 4.167404 5.117064 35 H 4.547018 3.839372 4.089929 5.565116 4.988123 36 H 3.345361 3.003214 5.342260 4.126987 3.842813 37 H 4.526222 4.631122 4.294156 5.487945 5.574457 38 H 4.015137 2.892897 4.929593 5.068690 4.212574 39 H 3.352001 1.084161 6.606642 3.866839 2.148047 40 H 2.152400 3.866126 8.651039 1.083443 3.410934 41 H 3.842302 2.165449 8.917858 3.400511 1.084124 42 H 3.678402 4.781845 7.101095 4.363327 5.343300 43 H 7.573198 8.328469 2.219827 8.915723 9.582055 44 H 5.764068 4.861780 7.957784 6.324344 5.492404 45 H 9.227918 9.524080 2.744106 10.599316 10.867131 46 H 7.388423 6.654072 2.669062 8.637343 8.005636 47 H 11.240169 11.164343 4.653814 12.608154 12.542963 48 H 9.807924 8.861071 4.628224 11.031344 10.182039 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040146 8.845212 0.000000 24 C 7.831923 2.536958 9.801342 0.000000 25 C 2.089372 7.653768 5.590006 7.959498 0.000000 26 C 8.831352 3.022847 11.093196 1.402964 9.029175 27 C 8.055327 3.775693 9.774201 1.402382 7.837806 28 C 9.883794 4.406272 12.200368 2.424425 9.869609 29 C 9.194236 4.956927 11.009051 2.425332 8.787713 30 C 10.053165 5.215040 12.167414 2.801321 9.763590 31 C 11.285921 6.619656 13.438929 4.229598 10.848261 32 H 4.932056 4.210174 4.841772 5.685542 6.023791 33 H 3.200707 3.813823 6.125282 4.665731 3.870579 34 H 2.644134 4.597198 5.107105 6.059866 4.134403 35 H 6.395689 4.867231 5.722407 4.890392 6.516176 36 H 6.130338 5.780772 4.311379 6.390277 6.561045 37 H 6.992466 4.638999 5.928885 5.348582 7.579847 38 H 3.676108 5.656116 5.115233 5.628936 3.138568 39 H 4.673296 7.271883 3.372147 7.420734 4.257636 40 H 5.014881 8.509356 2.162193 9.983296 6.292917 41 H 5.752477 9.428402 2.144692 9.837590 5.504527 42 H 1.081204 6.933264 5.138552 8.219824 3.149161 43 H 7.602235 1.080621 9.816618 2.946992 8.460034 44 H 3.135160 8.472862 6.176516 8.523561 1.081474 45 H 8.938724 2.724627 11.328468 2.165072 9.361473 46 H 7.495423 4.041940 8.879633 2.146510 7.179420 47 H 10.709654 5.065162 13.184781 3.407462 10.753426 48 H 9.557823 5.899373 11.170661 3.408667 8.934186 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137209 8.074164 7.516194 8.389081 33 H 5.701867 5.033277 6.817886 6.267530 7.067012 34 H 7.053694 6.561715 8.284121 7.868271 8.649449 35 H 6.246464 4.652244 7.182045 5.841676 7.013064 36 H 7.700591 6.336381 8.755507 7.577697 8.706262 37 H 6.539024 5.499030 7.627083 6.752666 7.724422 38 H 6.922309 5.333487 7.787591 6.409636 7.568115 39 H 8.795617 7.042533 9.686073 8.119185 9.389369 40 H 11.140714 10.255897 12.380692 11.587571 12.590576 41 H 11.208407 9.504666 12.145452 10.585483 11.866438 42 H 9.152765 8.599491 10.284829 9.794077 10.582068 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590784 8.255303 10.319894 9.086036 10.091652 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387701 3.255229 0.000000 34 H 10.013989 2.600326 1.779291 0.000000 35 H 8.253213 3.058780 4.263543 4.742527 0.000000 36 H 9.983787 2.497024 4.715376 4.521866 1.776177 37 H 9.030457 2.473888 4.856451 4.871169 1.774211 38 H 8.739406 4.031682 2.596255 3.461022 3.486423 39 H 10.539911 4.317395 4.524859 4.582936 3.537715 40 H 13.949299 4.492489 6.144176 4.647853 6.435129 41 H 13.012469 5.803931 6.595763 6.117200 5.550292 42 H 11.860617 4.892957 3.583634 2.543196 6.828783 43 H 6.630069 5.142329 4.653337 5.377855 5.923684 44 H 11.080683 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852257 7.031720 6.730746 46 H 4.595075 5.569000 4.603934 6.095362 3.760387 47 H 2.674790 8.952425 7.677635 9.100708 8.212682 48 H 2.674674 8.044445 6.794604 8.420396 6.039902 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817236 0.000000 39 H 3.164088 4.705037 2.406571 0.000000 40 H 4.929350 6.131877 6.047392 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394271 7.166114 4.506690 5.344266 4.655066 43 H 6.816020 5.599291 6.650656 8.332480 9.349270 44 H 7.244546 8.325995 3.662061 4.639138 7.108602 45 H 8.028960 6.785748 7.414479 9.288298 11.167949 46 H 5.482134 4.845353 4.478960 6.044101 9.511425 47 H 9.751570 8.559793 8.797380 10.735304 13.276244 48 H 7.808070 7.139013 6.533364 8.108680 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217702 0.000000 43 H 10.473613 7.597077 0.000000 44 H 5.766186 4.166474 9.281426 0.000000 45 H 11.638150 9.138468 2.245586 10.004365 0.000000 46 H 8.497670 8.098905 4.796304 7.573854 4.297090 47 H 13.190350 11.064133 4.696871 11.209076 2.451697 48 H 10.539253 10.243416 6.345036 9.119093 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760683 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643739807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3387 481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000396 -0.000002883 -0.000001895 2 9 0.000000259 -0.000002226 -0.000000781 3 9 -0.000000209 0.000001174 -0.000000258 4 8 -0.000000123 0.000001401 0.000000581 5 7 -0.000000018 -0.000000935 0.000002614 6 7 0.000000068 -0.000000234 -0.000001209 7 7 -0.000000300 0.000000352 0.000003594 8 7 -0.000000218 -0.000000989 0.000004812 9 7 -0.000000273 0.000002440 0.000000009 10 6 -0.000000078 0.000000054 0.000000062 11 6 0.000000159 -0.000000369 -0.000001478 12 6 0.000000109 -0.000001338 0.000001239 13 6 -0.000000032 0.000000318 -0.000000006 14 6 0.000000039 0.000001064 -0.000002648 15 6 0.000000272 -0.000000988 -0.000001641 16 6 0.000000190 -0.000000797 -0.000000348 17 6 -0.000000215 0.000001792 0.000000311 18 6 0.000000209 -0.000000998 -0.000001497 19 6 0.000000028 -0.000000577 -0.000000485 20 6 -0.000000232 0.000002114 0.000000204 21 6 0.000000044 -0.000001967 0.000003573 22 6 0.000000408 -0.000002578 -0.000001719 23 6 -0.000000025 0.000000913 -0.000000119 24 6 0.000000048 -0.000000319 -0.000001043 25 6 -0.000000157 0.000000024 0.000004672 26 6 0.000000195 -0.000001170 -0.000001147 27 6 -0.000000107 0.000001233 -0.000000578 28 6 0.000000099 -0.000000431 -0.000000827 29 6 -0.000000241 0.000001951 -0.000000484 30 6 -0.000000119 0.000001100 -0.000000484 31 6 -0.000000190 0.000001881 -0.000000239 32 1 0.000000262 -0.000001271 -0.000002013 33 1 0.000000087 -0.000001420 0.000001349 34 1 0.000000244 -0.000002374 0.000000787 35 1 -0.000000103 0.000001906 -0.000002271 36 1 -0.000000018 0.000001433 -0.000002720 37 1 0.000000140 0.000000678 -0.000003823 38 1 -0.000000261 0.000001381 0.000001684 39 1 -0.000000374 0.000002693 0.000000598 40 1 0.000000206 -0.000001476 -0.000000786 41 1 -0.000000393 0.000003228 0.000000488 42 1 0.000000135 -0.000002940 0.000003193 43 1 0.000000529 -0.000003485 -0.000001773 44 1 -0.000000443 0.000001049 0.000005647 45 1 0.000000339 -0.000002346 -0.000001436 46 1 -0.000000163 0.000001866 -0.000000650 47 1 0.000000179 -0.000001092 -0.000000935 48 1 -0.000000352 0.000003157 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001528 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 0.000000032 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 94 DE= 3.82D-11 DEPred=-6.78D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00172 0.00283 0.00307 0.00500 Eigenvalues --- 0.00536 0.01024 0.01223 0.01454 0.01509 Eigenvalues --- 0.01813 0.01873 0.01904 0.02000 0.02069 Eigenvalues --- 0.02098 0.02138 0.02165 0.02170 0.02181 Eigenvalues --- 0.02194 0.02209 0.02216 0.02230 0.02240 Eigenvalues --- 0.02267 0.02270 0.02280 0.02323 0.02473 Eigenvalues --- 0.02520 0.02913 0.03425 0.03936 0.04565 Eigenvalues --- 0.04891 0.05076 0.05400 0.05602 0.05671 Eigenvalues --- 0.05751 0.05821 0.06022 0.06719 0.07127 Eigenvalues --- 0.07463 0.08413 0.08922 0.09313 0.12250 Eigenvalues --- 0.12977 0.14441 0.14514 0.15134 0.15403 Eigenvalues --- 0.15955 0.15977 0.16004 0.16009 0.16027 Eigenvalues --- 0.16044 0.16066 0.16225 0.16337 0.16796 Eigenvalues --- 0.18713 0.19116 0.20081 0.21323 0.21451 Eigenvalues --- 0.21962 0.22422 0.22714 0.23390 0.23450 Eigenvalues --- 0.24090 0.24377 0.24560 0.24769 0.24984 Eigenvalues --- 0.25172 0.25633 0.25983 0.26952 0.27428 Eigenvalues --- 0.27943 0.28659 0.30019 0.30426 0.31409 Eigenvalues --- 0.32864 0.33140 0.33927 0.34421 0.34456 Eigenvalues --- 0.34496 0.34604 0.34780 0.35135 0.35239 Eigenvalues --- 0.35371 0.35417 0.35440 0.35507 0.35589 Eigenvalues --- 0.35735 0.35824 0.35903 0.36103 0.36354 Eigenvalues --- 0.37441 0.41088 0.42015 0.42572 0.42921 Eigenvalues --- 0.43401 0.43841 0.44754 0.45543 0.46225 Eigenvalues --- 0.46348 0.46630 0.47348 0.47726 0.47841 Eigenvalues --- 0.48211 0.49452 0.49768 0.51747 0.52316 Eigenvalues --- 0.53409 0.54693 0.55704 0.57275 0.61244 Eigenvalues --- 0.63990 0.64999 1.26980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.06074404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28951 0.71049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 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0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 -0.00000 0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 -0.00000 0.00000 -0.00000 -1.02528 D63 1.91648 -0.00000 -0.00002 0.00000 -0.00002 1.91646 D64 -1.25243 -0.00000 -0.00002 0.00001 -0.00001 -1.25245 D65 -2.18631 -0.00000 -0.00002 0.00001 -0.00002 -2.18633 D66 0.92796 -0.00000 -0.00002 0.00001 -0.00001 0.92795 D67 -0.12139 -0.00000 -0.00002 0.00000 -0.00002 -0.12141 D68 2.99288 -0.00000 -0.00002 0.00001 -0.00001 2.99287 D69 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 -0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 -0.00000 0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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 0.000030 0.000004 NO Predicted change in Energy=-1.374170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699216 2.560505 2 9 0 -3.564196 -1.141128 1.726123 3 9 0 -6.997832 -1.095849 -1.446809 4 8 0 -0.865137 0.299093 -1.248630 5 7 0 -2.138672 2.031012 0.744892 6 7 0 1.551828 -1.018687 0.226076 7 7 0 -1.836897 2.740390 -0.362841 8 7 0 -3.519337 3.728123 0.763293 9 7 0 8.662026 0.908809 -1.677649 10 6 0 -1.555350 -0.206460 -0.134785 11 6 0 -0.883257 -1.559380 0.254225 12 6 0 -1.436213 0.798076 1.034070 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800264 -2.502916 -0.946774 15 6 0 0.480486 -1.380405 0.864377 16 6 0 -3.962136 -0.902163 0.458145 17 6 0 -3.507682 -0.230949 -1.770221 18 6 0 2.651604 -0.963633 1.052156 19 6 0 -5.296488 -1.126406 0.164193 20 6 0 -4.838477 -0.441992 -2.116398 21 6 0 -3.143230 2.630370 1.400118 22 6 0 2.402604 -1.301833 2.359311 23 6 0 -5.711756 -0.886713 -1.136777 24 6 0 3.948688 -0.565170 0.487653 25 6 0 -2.694749 3.745797 -0.308731 26 6 0 5.110001 -0.509817 1.272890 27 6 0 4.036717 -0.229533 -0.871123 28 6 0 6.322516 -0.131789 0.722084 29 6 0 5.244359 0.149982 -1.433813 30 6 0 6.396690 0.200991 -0.638260 31 6 0 7.645459 0.591207 -1.211221 32 1 0 -1.524016 -2.012520 1.016869 33 1 0 -0.379396 1.029938 1.189479 34 1 0 -1.852693 0.390281 1.955058 35 1 0 -0.145848 -2.084467 -1.712895 36 1 0 -1.791233 -2.664033 -1.378804 37 1 0 -0.399251 -3.470734 -0.634991 38 1 0 -1.068408 1.252693 -1.303748 39 1 0 -2.801792 0.108810 -2.519680 40 1 0 -5.983362 -1.475455 0.925913 41 1 0 -5.196858 -0.267904 -3.124655 42 1 0 -3.555704 2.243201 2.321512 43 1 0 3.085089 -1.341532 3.196199 44 1 0 -2.716499 4.514509 -1.069123 45 1 0 5.073549 -0.764642 2.326792 46 1 0 3.139903 -0.270827 -1.478749 47 1 0 7.214242 -0.092790 1.338427 48 1 0 5.301330 0.407633 -2.486070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595134 4.267119 6.292463 0.000000 5 N 5.055921 3.613503 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712129 3.122983 4.815561 7 N 5.912210 4.734291 6.521271 2.772881 1.349577 8 N 7.136061 4.963734 6.344698 4.780258 2.187867 9 N 9.345860 12.855676 15.789335 9.556288 11.125786 10 C 3.848769 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653928 2.961040 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918411 4.078991 6.374930 2.818968 5.020914 15 C 1.746932 4.142380 7.832484 3.015993 4.302561 16 C 5.222128 1.350269 3.589125 3.734635 3.465654 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254751 9.968648 4.388117 5.657655 19 C 6.530299 2.332526 2.343253 4.864667 4.503143 20 C 7.395836 4.108229 2.353443 4.133964 4.646685 21 C 5.937870 3.808896 6.070227 4.200050 1.340778 22 C 1.710429 6.002454 10.143825 5.124289 5.859811 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128795 5.189850 6.622861 25 C 7.053734 5.364569 6.576723 4.013808 2.088021 26 C 4.698072 8.708942 12.423358 6.535646 7.699211 27 C 4.973002 8.083971 11.083466 4.944708 6.771780 28 C 6.072588 9.988690 13.530159 7.465369 8.733266 29 C 6.289889 9.446841 12.305426 6.114121 7.924278 30 C 6.761257 10.325253 13.481424 7.288094 8.838241 31 C 8.185532 11.716883 14.742037 8.515691 10.081103 32 H 2.767223 2.329098 6.072286 3.303053 4.099015 33 H 3.256718 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308001 6.344583 3.353684 2.058709 35 H 4.383496 4.939821 6.928049 2.532642 5.191265 36 H 4.786746 3.886285 5.438061 3.107203 5.164712 37 H 3.830533 4.584627 7.059774 3.847752 5.932864 38 H 5.192027 4.597766 6.379200 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846040 40 H 6.933695 2.569917 2.608268 5.837284 5.206700 41 H 8.351583 5.192123 2.596954 4.754446 5.441591 42 H 5.843721 3.436312 6.098995 4.874896 2.130430 43 H 2.445228 6.812802 11.103296 6.168666 6.683609 44 H 7.988080 6.365392 7.067430 4.607547 3.129264 45 H 4.428415 8.666787 12.651799 7.013072 7.895203 46 H 4.905286 7.481549 10.171301 4.051927 6.173038 47 H 6.770905 10.836238 14.517118 8.492514 9.609361 48 H 7.114108 9.936739 12.434224 6.290339 8.272129 6 7 8 9 10 6 N 0.000000 7 N 5.095188 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608832 10.738286 12.739401 0.000000 10 C 3.231793 2.969041 4.488289 10.393220 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589133 2.425797 3.605261 10.456582 1.545803 13 C 4.669997 3.409156 4.386778 11.831894 1.533403 14 C 3.018419 5.376601 7.010246 10.085086 2.550135 15 C 1.298477 4.884392 6.488904 8.867919 2.553644 16 C 5.520076 4.296376 4.661409 12.930997 2.574527 17 C 5.495851 3.687967 4.700329 12.223313 2.546930 18 C 1.376571 5.989044 7.757354 6.861708 4.436283 19 C 6.849443 5.215232 5.204195 14.225842 3.864169 20 C 6.830502 4.712961 5.236661 13.575004 3.842030 21 C 6.061152 2.196960 1.323656 12.320733 3.595121 22 C 2.314019 6.459337 7.932031 7.769449 4.804763 23 C 7.391511 5.363710 5.451026 14.495586 4.329254 24 C 2.453373 6.717370 8.618570 5.392281 5.550724 25 C 6.404666 1.322755 1.352588 11.785532 4.116895 26 C 3.743709 7.842120 9.627320 4.830638 6.819125 27 C 2.828654 6.601374 8.684948 4.831126 5.640385 28 C 4.877712 8.717941 10.571788 3.509255 7.924681 29 C 4.213764 7.615864 9.717651 3.509376 6.931852 30 C 5.070245 8.620694 10.617562 2.590961 7.978374 31 C 6.464512 9.759806 11.763997 1.162684 9.297842 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975675 2.731236 4.161859 9.485905 2.159913 34 H 4.070053 3.300896 3.916529 11.136639 2.193617 35 H 2.788834 5.287867 7.162272 9.302665 2.829140 36 H 4.056952 5.499278 6.959496 11.051023 2.764578 37 H 3.249720 6.381140 7.969547 10.118017 3.498893 38 H 3.790141 1.920709 4.050613 9.743685 1.932024 39 H 5.269197 3.536692 4.938847 11.522506 2.709380 40 H 7.581392 6.052059 5.759783 15.064881 4.726809 41 H 7.572043 5.288363 5.822237 13.983816 4.712078 42 H 6.412305 3.226026 2.152757 12.924659 4.004454 43 H 3.358086 7.318113 8.674034 7.740843 5.823874 44 H 7.107209 2.102387 2.149581 11.951661 4.950637 45 H 4.108536 8.202051 9.821770 5.631443 7.093182 46 H 2.446979 5.922940 8.084791 5.650215 4.884238 47 H 5.844445 9.635576 11.407887 3.492276 8.893200 48 H 4.842405 7.804111 9.969363 3.492706 7.274594 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812302 4.486717 17 C 3.570815 3.635096 1.396263 3.629051 4.916080 18 C 3.672445 4.451314 5.905973 4.275571 2.218719 19 C 4.435333 4.400231 2.450324 4.831672 5.824792 20 C 4.744700 4.799856 2.441106 4.682157 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431819 22 C 3.910831 4.571914 6.187087 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526271 24 C 4.938688 5.581592 7.045895 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679860 8.326091 6.620467 4.728341 27 C 5.219296 5.885466 7.081127 5.345127 4.121074 28 C 7.360711 7.820477 9.434407 7.690340 5.975667 29 C 6.581722 7.151260 8.351128 6.619104 5.506201 30 C 7.542749 8.031661 9.450550 7.694313 6.305569 31 C 8.916925 9.357398 10.751288 8.998543 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125483 35 H 2.165422 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868984 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605992 6.464840 41 H 5.629555 5.707342 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920046 6.387469 5.616457 43 H 4.944738 5.449302 7.188719 5.797327 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818374 8.580520 6.945468 4.859429 46 H 4.566113 5.328945 6.253273 4.559620 3.714015 47 H 8.300353 8.701531 10.409951 8.675434 6.872128 48 H 7.044677 7.611723 8.613056 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286143 6.827740 4.503043 4.967812 22 C 6.654628 7.289122 1.372965 8.007829 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797894 1.469648 9.267842 9.165726 25 C 4.878309 4.314085 7.253567 5.543561 5.039922 26 C 9.117094 9.143453 2.509658 10.483530 10.510189 27 C 8.136402 7.597785 2.481219 9.433185 8.964649 28 C 10.316841 10.141706 3.778426 11.674835 11.520459 29 C 9.457593 8.766784 3.760660 10.737423 10.123238 30 C 10.474938 9.978201 4.270776 11.795607 11.350212 31 C 11.821726 11.197365 5.699034 13.127679 12.559280 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630447 5.466153 5.742718 34 H 2.891523 4.123423 4.789260 4.167405 5.117064 35 H 4.547012 3.839367 4.089928 5.565109 4.988117 36 H 3.345354 3.003215 5.342259 4.126979 3.842812 37 H 4.526219 4.631122 4.294152 5.487941 5.574457 38 H 4.015138 2.892896 4.929592 5.068690 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148047 40 H 2.152400 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678401 4.781841 7.101107 4.363324 5.343296 43 H 7.573200 8.328466 2.219827 8.915726 9.582053 44 H 5.764069 4.861777 7.957789 6.324344 5.492401 45 H 9.227912 9.524068 2.744105 10.599311 10.867121 46 H 7.388444 6.654092 2.669063 8.637359 8.005651 47 H 11.240169 11.164337 4.653813 12.608154 12.542958 48 H 9.807944 8.861090 4.628225 11.031361 10.182053 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040143 8.845213 0.000000 24 C 7.831945 2.536957 9.801344 0.000000 25 C 2.089372 7.653758 5.590004 7.959517 0.000000 26 C 8.831352 3.022846 11.093194 1.402964 9.029169 27 C 8.055385 3.775693 9.774210 1.402382 7.837868 28 C 9.883805 4.406271 12.200368 2.424425 9.869616 29 C 9.194299 4.956927 11.009061 2.425332 8.787783 30 C 10.053205 5.215040 12.167419 2.801321 9.763631 31 C 11.285969 6.619655 13.438935 4.229598 10.848310 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200707 3.813815 6.125282 4.665752 3.870579 34 H 2.644134 4.597197 5.107105 6.059883 4.134403 35 H 6.395689 4.867235 5.722400 4.890388 6.516176 36 H 6.130335 5.780775 4.311374 6.390273 6.561046 37 H 6.992464 4.639005 5.928883 5.348571 7.579847 38 H 3.676108 5.656105 5.115234 5.628943 3.138568 39 H 4.673292 7.271878 3.372147 7.420734 4.257632 40 H 5.014880 8.509360 2.162193 9.983302 6.292917 41 H 5.752473 9.428399 2.144692 9.837588 5.504523 42 H 1.081204 6.933262 5.138549 8.219847 3.149161 43 H 7.602227 1.080621 9.816619 2.946992 8.460021 44 H 3.135160 8.472851 6.176515 8.523580 1.081474 45 H 8.938696 2.724625 11.328461 2.165072 9.361437 46 H 7.495504 4.041941 8.879647 2.146511 7.179511 47 H 10.709651 5.065160 13.184777 3.407462 10.753417 48 H 9.557908 5.899373 11.170675 3.408667 8.934284 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516193 8.389081 33 H 5.701866 5.033330 6.817895 6.267584 7.067045 34 H 7.053696 6.561755 8.284131 7.868312 8.649477 35 H 6.246469 4.652226 7.182047 5.841659 7.013057 36 H 7.700594 6.336366 8.755508 7.577682 8.706254 37 H 6.539028 5.498996 7.627081 6.752632 7.724403 38 H 6.922300 5.333523 7.787589 6.409674 7.568134 39 H 8.795610 7.042544 9.686069 8.119197 9.389373 40 H 11.140716 10.255909 12.380696 11.587583 12.590585 41 H 11.208401 9.504672 12.145448 10.585489 11.866439 42 H 9.152767 8.599546 10.284842 9.794138 10.582109 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590775 8.255366 10.319898 9.086108 10.091695 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387738 3.255227 0.000000 34 H 10.014020 2.600323 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742528 0.000000 36 H 9.983778 2.497023 4.715378 4.521864 1.776177 37 H 9.030435 2.473889 4.856453 4.871169 1.774211 38 H 8.739429 4.031682 2.596255 3.461022 3.486424 39 H 10.539917 4.317399 4.524859 4.582935 3.537713 40 H 13.949309 4.492491 6.144176 4.647853 6.435121 41 H 13.012471 5.803935 6.595763 6.117199 5.550286 42 H 11.860664 4.892955 3.583634 2.543196 6.828782 43 H 6.630068 5.142329 4.653326 5.377852 5.923689 44 H 11.080734 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852231 7.031704 6.730759 46 H 4.595074 5.568999 4.604009 6.095417 3.760356 47 H 2.674790 8.952425 7.677632 9.100709 8.212688 48 H 2.674674 8.044444 6.794673 8.420449 6.039877 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164094 4.705039 2.406570 0.000000 40 H 4.929340 6.131873 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394266 7.166111 4.506690 5.344263 4.655064 43 H 6.816023 5.599298 6.650643 8.332474 9.349275 44 H 7.244548 8.325996 3.662061 4.639134 7.108603 45 H 8.028971 6.785767 7.414453 9.288284 11.167946 46 H 5.482110 4.845301 4.479020 6.044122 9.511441 47 H 9.751574 8.559799 8.797369 10.735295 13.276245 48 H 7.808048 7.138967 6.533420 8.108700 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217697 0.000000 43 H 10.473610 7.597073 0.000000 44 H 5.766182 4.166474 9.281411 0.000000 45 H 11.638139 9.138444 2.245583 10.004326 0.000000 46 H 8.497682 8.098980 4.796305 7.573947 4.297090 47 H 13.190343 11.064133 4.696869 11.209064 2.451697 48 H 10.539264 10.243496 6.345035 9.119197 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638956257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2784 2605. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000461 -0.000002912 -0.000001951 2 9 0.000000274 -0.000002218 -0.000000790 3 9 -0.000000156 0.000001183 -0.000000236 4 8 -0.000000180 0.000001399 0.000000557 5 7 0.000000038 -0.000000971 0.000002583 6 7 0.000000070 -0.000000184 -0.000001295 7 7 -0.000000339 0.000000231 0.000003645 8 7 -0.000000222 -0.000000968 0.000004792 9 7 -0.000000203 0.000002490 -0.000000023 10 6 -0.000000043 0.000000066 0.000000088 11 6 0.000000152 -0.000000380 -0.000001555 12 6 0.000000041 -0.000001224 0.000001220 13 6 -0.000000058 0.000000315 -0.000000017 14 6 0.000000033 0.000001016 -0.000002654 15 6 0.000000185 -0.000000982 -0.000001514 16 6 0.000000162 -0.000000807 -0.000000346 17 6 -0.000000208 0.000001779 0.000000320 18 6 0.000000201 -0.000001070 -0.000001300 19 6 0.000000099 -0.000000550 -0.000000466 20 6 -0.000000251 0.000002096 0.000000224 21 6 0.000000119 -0.000001987 0.000003550 22 6 0.000000384 -0.000002565 -0.000001708 23 6 -0.000000075 0.000000923 -0.000000173 24 6 0.000000076 -0.000000336 -0.000001046 25 6 -0.000000193 0.000000100 0.000004708 26 6 0.000000273 -0.000001156 -0.000001136 27 6 -0.000000067 0.000001279 -0.000000751 28 6 0.000000131 -0.000000402 -0.000001085 29 6 -0.000000015 0.000001995 -0.000000308 30 6 0.000000029 0.000001158 -0.000000552 31 6 -0.000000599 0.000001733 -0.000000041 32 1 0.000000258 -0.000001287 -0.000001999 33 1 0.000000082 -0.000001425 0.000001340 34 1 0.000000235 -0.000002386 0.000000798 35 1 -0.000000093 0.000001931 -0.000002265 36 1 -0.000000016 0.000001444 -0.000002710 37 1 0.000000136 0.000000676 -0.000003815 38 1 -0.000000247 0.000001370 0.000001680 39 1 -0.000000346 0.000002682 0.000000600 40 1 0.000000203 -0.000001466 -0.000000792 41 1 -0.000000396 0.000003221 0.000000487 42 1 0.000000127 -0.000002916 0.000003194 43 1 0.000000502 -0.000003490 -0.000001827 44 1 -0.000000447 0.000001044 0.000005641 45 1 0.000000345 -0.000002393 -0.000001424 46 1 -0.000000207 0.000001890 -0.000000614 47 1 0.000000138 -0.000001127 -0.000000946 48 1 -0.000000394 0.000003179 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000046 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 95 DE= -3.05D-11 DEPred=-1.37D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00177 0.00277 0.00316 0.00506 Eigenvalues --- 0.00536 0.01026 0.01225 0.01446 0.01504 Eigenvalues --- 0.01811 0.01870 0.01900 0.02000 0.02068 Eigenvalues --- 0.02098 0.02138 0.02165 0.02170 0.02181 Eigenvalues --- 0.02194 0.02209 0.02214 0.02229 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02322 0.02472 Eigenvalues --- 0.02520 0.02919 0.03424 0.03934 0.04722 Eigenvalues --- 0.04899 0.05079 0.05388 0.05602 0.05675 Eigenvalues --- 0.05752 0.05828 0.06039 0.06699 0.07131 Eigenvalues --- 0.07438 0.08413 0.08918 0.09312 0.12237 Eigenvalues --- 0.12987 0.14444 0.14522 0.15061 0.15410 Eigenvalues --- 0.15956 0.15975 0.16004 0.16009 0.16027 Eigenvalues --- 0.16045 0.16061 0.16234 0.16343 0.16788 Eigenvalues --- 0.18712 0.19046 0.20009 0.21293 0.21458 Eigenvalues --- 0.21962 0.22425 0.22708 0.23394 0.23453 Eigenvalues --- 0.24093 0.24397 0.24540 0.24761 0.24984 Eigenvalues --- 0.25170 0.25635 0.25980 0.26940 0.27436 Eigenvalues --- 0.28016 0.28664 0.30029 0.30440 0.31382 Eigenvalues --- 0.32849 0.33168 0.33926 0.34423 0.34456 Eigenvalues --- 0.34496 0.34606 0.34782 0.35139 0.35238 Eigenvalues --- 0.35371 0.35418 0.35437 0.35506 0.35588 Eigenvalues --- 0.35740 0.35820 0.35901 0.36102 0.36345 Eigenvalues --- 0.37452 0.41034 0.41993 0.42571 0.42981 Eigenvalues --- 0.43414 0.43800 0.44783 0.45544 0.46238 Eigenvalues --- 0.46370 0.46636 0.47347 0.47728 0.47840 Eigenvalues --- 0.48215 0.49496 0.49768 0.51774 0.52338 Eigenvalues --- 0.53416 0.54689 0.55719 0.57276 0.61233 Eigenvalues --- 0.64004 0.65010 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.62274773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35175 0.64825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 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-0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 -0.00000 0.00000 0.00000 -3.10595 D19 0.04302 0.00000 -0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 0.00000 -3.13787 D24 0.00519 -0.00000 -0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 0.00000 -0.00001 -0.00000 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00000 1.24384 D32 -2.99116 0.00000 0.00000 -0.00001 -0.00000 -2.99117 D33 -2.99539 0.00000 0.00000 -0.00001 -0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00000 -0.82666 D35 1.22151 0.00000 0.00000 -0.00001 -0.00000 1.22151 D36 1.17175 0.00000 0.00000 -0.00001 -0.00000 1.17174 D37 -2.94271 -0.00000 0.00000 -0.00001 -0.00000 -2.94272 D38 -0.89454 0.00000 0.00000 -0.00001 -0.00000 -0.89454 D39 1.16641 -0.00000 -0.00000 0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 -0.00000 0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 -0.00000 0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 -0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 -0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 -0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 -0.00000 0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 -0.00000 0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98665 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 -0.00000 -0.00000 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D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12423 0.00000 0.00002 0.00001 0.00003 -3.12420 D90 0.01755 0.00000 0.00002 0.00001 0.00003 0.01758 D91 0.01575 0.00000 0.00002 0.00001 0.00003 0.01578 D92 -3.12566 0.00000 0.00002 0.00001 0.00003 -3.12563 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00125 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.189328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699201 2.560514 2 9 0 -3.564200 -1.141128 1.726122 3 9 0 -6.997827 -1.095857 -1.446819 4 8 0 -0.865134 0.299094 -1.248624 5 7 0 -2.138677 2.031014 0.744892 6 7 0 1.551829 -1.018686 0.226081 7 7 0 -1.836897 2.740392 -0.362840 8 7 0 -3.519347 3.728122 0.763283 9 7 0 8.662024 0.908801 -1.677659 10 6 0 -1.555349 -0.206459 -0.134781 11 6 0 -0.883256 -1.559377 0.254233 12 6 0 -1.436218 0.798079 1.034074 13 6 0 -3.029948 -0.451158 -0.476842 14 6 0 -0.800263 -2.502916 -0.946764 15 6 0 0.480487 -1.380400 0.864384 16 6 0 -3.962136 -0.902164 0.458144 17 6 0 -3.507677 -0.230951 -1.770222 18 6 0 2.651606 -0.963629 1.052160 19 6 0 -5.296487 -1.126410 0.164188 20 6 0 -4.838471 -0.441997 -2.116403 21 6 0 -3.143240 2.630370 1.400111 22 6 0 2.402605 -1.301821 2.359317 23 6 0 -5.711752 -0.886719 -1.136784 24 6 0 3.948689 -0.565169 0.487654 25 6 0 -2.694752 3.745797 -0.308736 26 6 0 5.110009 -0.509845 1.272882 27 6 0 4.036711 -0.229507 -0.871117 28 6 0 6.322524 -0.131819 0.722074 29 6 0 5.244352 0.150006 -1.433809 30 6 0 6.396690 0.200988 -0.638265 31 6 0 7.645459 0.591201 -1.211228 32 1 0 -1.524015 -2.012515 1.016878 33 1 0 -0.379401 1.029943 1.189486 34 1 0 -1.852700 0.390285 1.955061 35 1 0 -0.145847 -2.084468 -1.712886 36 1 0 -1.791231 -2.664036 -1.378793 37 1 0 -0.399248 -3.470733 -0.634979 38 1 0 -1.068406 1.252694 -1.303744 39 1 0 -2.801786 0.108809 -2.519680 40 1 0 -5.983363 -1.475460 0.925906 41 1 0 -5.196849 -0.267909 -3.124661 42 1 0 -3.555718 2.243200 2.321503 43 1 0 3.085090 -1.341514 3.196205 44 1 0 -2.716500 4.514507 -1.069129 45 1 0 5.073565 -0.764693 2.326779 46 1 0 3.139891 -0.270779 -1.478736 47 1 0 7.214255 -0.092843 1.338409 48 1 0 5.301317 0.407677 -2.486061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055919 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712128 3.122981 4.815565 7 N 5.912206 4.734293 6.521273 2.772881 1.349577 8 N 7.136060 4.963735 6.344695 4.780256 2.187867 9 N 9.345860 12.855679 15.789328 9.556284 11.125793 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961041 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918413 4.078987 6.374926 2.818969 5.020913 15 C 1.746932 4.142383 7.832484 3.015991 4.302562 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254756 9.968648 4.388113 5.657659 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937870 3.808895 6.070224 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124284 5.859812 23 C 7.489976 3.587887 1.339347 4.990828 4.982041 24 C 3.975775 7.636035 11.128793 5.189847 6.622867 25 C 7.053730 5.364571 6.576724 4.013807 2.088021 26 C 4.698072 8.708952 12.423360 6.535649 7.699233 27 C 4.973002 8.083969 11.083457 4.944696 6.771769 28 C 6.072588 9.988700 13.530160 7.465371 8.733286 29 C 6.289889 9.446839 12.305417 6.114110 7.924269 30 C 6.761257 10.325257 13.481419 7.288090 8.838247 31 C 8.185532 11.716887 14.742031 8.515686 10.081110 32 H 2.767224 2.329098 6.072288 3.303053 4.099014 33 H 3.256713 3.891589 7.434561 2.591227 2.072404 34 H 3.393046 2.308002 6.344584 3.353684 2.058709 35 H 4.383498 4.939818 6.928043 2.532643 5.191265 36 H 4.786747 3.886279 5.438056 3.107207 5.164712 37 H 3.830535 4.584624 7.059771 3.847753 5.932864 38 H 5.192022 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324309 3.846038 40 H 6.933700 2.569917 2.608268 5.837285 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441590 42 H 5.843724 3.436310 6.098989 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168660 6.683608 44 H 7.988076 6.365393 7.067432 4.607547 3.129264 45 H 4.428416 8.666803 12.651807 7.013080 7.895237 46 H 4.905286 7.481541 10.171288 4.051905 6.173010 47 H 6.770905 10.836250 14.517122 8.492520 9.609390 48 H 7.114108 9.936734 12.434210 6.290323 8.272109 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966893 2.252643 0.000000 9 N 7.608831 10.738288 12.739410 0.000000 10 C 3.231794 2.969041 4.488288 10.393219 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589138 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409157 4.386775 11.831892 1.533403 14 C 3.018417 5.376603 7.010243 10.085083 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296379 4.661408 12.930997 2.574527 17 C 5.495849 3.687968 4.700324 12.223307 2.546930 18 C 1.376571 5.989045 7.757360 6.861708 4.436283 19 C 6.849443 5.215235 5.204193 14.225840 3.864169 20 C 6.830500 4.712963 5.236656 13.574996 3.842030 21 C 6.061158 2.196960 1.323656 12.320744 3.595119 22 C 2.314019 6.459335 7.932034 7.769449 4.804763 23 C 7.391510 5.363713 5.451023 14.495581 4.329254 24 C 2.453373 6.717372 8.618578 5.392281 5.550724 25 C 6.404668 1.322755 1.352588 11.785536 4.116895 26 C 3.743709 7.842138 9.627348 4.830638 6.819132 27 C 2.828654 6.601357 8.684935 4.831126 5.640378 28 C 4.877712 8.717958 10.571814 3.509255 7.924687 29 C 4.213763 7.615850 9.717641 3.509375 6.931846 30 C 5.070244 8.620696 10.617570 2.590961 7.978374 31 C 6.464512 9.759808 11.764006 1.162684 9.297842 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975682 2.731236 4.161860 9.485914 2.159913 34 H 4.070060 3.300896 3.916529 11.136648 2.193617 35 H 2.788833 5.287868 7.162270 9.302661 2.829140 36 H 4.056951 5.499280 6.959494 11.051020 2.764578 37 H 3.249716 6.381141 7.969546 10.118011 3.498893 38 H 3.790140 1.920709 4.050612 9.743682 1.932024 39 H 5.269195 3.536692 4.938842 11.522497 2.709380 40 H 7.581393 6.052062 5.759782 15.064881 4.726809 41 H 7.572040 5.288365 5.822232 13.983806 4.712078 42 H 6.412312 3.226026 2.152757 12.924672 4.004451 43 H 3.358086 7.318109 8.674036 7.740843 5.823873 44 H 7.107210 2.102387 2.149581 11.951663 4.950636 45 H 4.108536 8.202083 9.821814 5.631443 7.093194 46 H 2.446979 5.922905 8.084758 5.650215 4.884224 47 H 5.844444 9.635602 11.407925 3.492276 8.893209 48 H 4.842405 7.804084 9.969338 3.492705 7.274583 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486719 17 C 3.570815 3.635096 1.396263 3.629050 4.916079 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799856 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938687 5.581599 7.045894 5.325877 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169148 6.679879 8.326096 6.620459 4.728341 27 C 5.219295 5.885459 7.081119 5.345131 4.121073 28 C 7.360710 7.820494 9.434411 7.690332 5.975667 29 C 6.581721 7.151255 8.351121 6.619107 5.506200 30 C 7.542748 8.031667 9.450548 7.694310 6.305569 31 C 8.916924 9.357405 10.751285 8.998539 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829857 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130448 3.647090 4.943981 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629556 5.707342 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920042 6.387466 5.616460 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818402 8.580531 6.945455 4.859429 46 H 4.566112 5.328925 6.253259 4.559632 3.714014 47 H 8.300352 8.701554 10.409958 8.675423 6.872127 48 H 7.044676 7.611711 8.613044 6.933272 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286139 6.827747 4.503041 4.967808 22 C 6.654632 7.289122 1.372965 8.007833 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918055 7.797891 1.469647 9.267843 9.165723 25 C 4.878310 4.314083 7.253570 5.543562 5.039921 26 C 9.117101 9.143456 2.509658 10.483536 10.510191 27 C 8.136397 7.597775 2.481219 9.433180 8.964638 28 C 10.316847 10.141707 3.778426 11.674839 11.520458 29 C 9.457588 8.766773 3.760659 10.737417 10.123227 30 C 10.474939 9.978196 4.270776 11.795606 11.350206 31 C 11.821726 11.197359 5.699034 13.127678 12.559273 32 H 2.736695 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891524 4.123423 4.789267 4.167405 5.117063 35 H 4.547007 3.839364 4.089927 5.565103 4.988112 36 H 3.345348 3.003215 5.342258 4.126972 3.842811 37 H 4.526216 4.631122 4.294148 5.487939 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781835 7.101117 4.363319 5.343289 43 H 7.573203 8.328465 2.219827 8.915730 9.582054 44 H 5.764070 4.861776 7.957789 6.324346 5.492402 45 H 9.227924 9.524075 2.744105 10.599321 10.867127 46 H 7.388433 6.654075 2.669063 8.637348 8.005635 47 H 11.240178 11.164340 4.653813 12.608162 12.542960 48 H 9.807935 8.861075 4.628224 11.031351 10.182038 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040139 8.845215 0.000000 24 C 7.831954 2.536957 9.801342 0.000000 25 C 2.089372 7.653757 5.590004 7.959521 0.000000 26 C 8.831379 3.022846 11.093197 1.402964 9.029191 27 C 8.055375 3.775693 9.774202 1.402382 7.837851 28 C 9.883830 4.406272 12.200369 2.424425 9.869637 29 C 9.194292 4.956927 11.009052 2.425332 8.787768 30 C 10.053215 5.215040 12.167415 2.801321 9.763636 31 C 11.285979 6.619655 13.438930 4.229597 10.848314 32 H 4.932052 4.210176 4.841778 5.685542 6.023789 33 H 3.200708 3.813815 6.125282 4.665760 3.870579 34 H 2.644134 4.597202 5.107105 6.059892 4.134403 35 H 6.395687 4.867236 5.722394 4.890386 6.516175 36 H 6.130332 5.780775 4.311369 6.390270 6.561046 37 H 6.992463 4.639005 5.928881 5.348566 7.579846 38 H 3.676106 5.656101 5.115235 5.628941 3.138567 39 H 4.673287 7.271876 3.372147 7.420729 4.257629 40 H 5.014879 8.509365 2.162193 9.983304 6.292919 41 H 5.752468 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933270 5.138543 8.219859 3.149161 43 H 7.602230 1.080621 9.816621 2.946992 8.460018 44 H 3.135160 8.472848 6.176516 8.523582 1.081474 45 H 8.938738 2.724626 11.328469 2.165072 9.361474 46 H 7.495476 4.041941 8.879634 2.146511 7.179474 47 H 10.709687 5.065161 13.184782 3.407462 10.753449 48 H 9.557889 5.899373 11.170662 3.408667 8.934255 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701888 5.033323 6.817915 6.267580 7.067054 34 H 7.053716 6.561751 8.284149 7.868311 8.649486 35 H 6.246461 4.652231 7.182040 5.841661 7.013053 36 H 7.700587 6.336369 8.755500 7.577684 8.706251 37 H 6.539014 5.499003 7.627067 6.752636 7.724398 38 H 6.922308 5.333507 7.787596 6.409660 7.568131 39 H 8.795610 7.042532 9.686067 8.119184 9.389366 40 H 11.140723 10.255904 12.380702 11.587579 12.590585 41 H 11.208400 9.504660 12.145445 10.585476 11.866431 42 H 9.152797 8.599540 10.284871 9.794134 10.582121 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590797 8.255346 10.319918 9.086090 10.091697 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387747 3.255224 0.000000 34 H 10.014028 2.600321 1.779291 0.000000 35 H 8.253200 3.058780 4.263551 4.742529 0.000000 36 H 9.983775 2.497023 4.715379 4.521862 1.776177 37 H 9.030430 2.473889 4.856454 4.871169 1.774211 38 H 8.739426 4.031682 2.596255 3.461022 3.486426 39 H 10.539908 4.317401 4.524858 4.582935 3.537710 40 H 13.949309 4.492493 6.144177 4.647854 6.435115 41 H 13.012462 5.803938 6.595763 6.117199 5.550280 42 H 11.860677 4.892952 3.583636 2.543196 6.828779 43 H 6.630069 5.142330 4.653324 5.377856 5.923690 44 H 11.080736 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852264 7.031734 6.730747 46 H 4.595074 5.568999 4.603988 6.095402 3.760369 47 H 2.674790 8.952424 7.677659 9.100733 8.212678 48 H 2.674674 8.044444 6.794661 8.420441 6.039883 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929333 6.131869 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344257 4.655060 43 H 6.816024 5.599299 6.650637 8.332472 9.349280 44 H 7.244550 8.325996 3.662061 4.639132 7.108605 45 H 8.028959 6.785745 7.414469 9.288289 11.167958 46 H 5.482120 4.845321 4.478991 6.044103 9.511432 47 H 9.751564 8.559780 8.797381 10.735297 13.276254 48 H 7.808054 7.138978 6.533398 8.108683 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473609 7.597079 0.000000 44 H 5.766182 4.166474 9.281406 0.000000 45 H 11.638143 9.138489 2.245585 10.004362 0.000000 46 H 8.497665 8.098957 4.796305 7.573907 4.297090 47 H 13.190343 11.064172 4.696870 11.209096 2.451697 48 H 10.539247 10.243481 6.345035 9.119164 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639486350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000361 -0.000002932 -0.000001916 2 9 0.000000304 -0.000002231 -0.000000722 3 9 -0.000000086 0.000001188 -0.000000216 4 8 -0.000000240 0.000001334 0.000000570 5 7 -0.000000016 -0.000001037 0.000002734 6 7 0.000000046 -0.000000187 -0.000001148 7 7 -0.000000187 0.000000270 0.000003427 8 7 -0.000000109 -0.000001199 0.000004873 9 7 -0.000000290 0.000002465 0.000000014 10 6 0.000000031 0.000000007 0.000000054 11 6 0.000000134 -0.000000373 -0.000001561 12 6 0.000000084 -0.000001308 0.000001198 13 6 -0.000000040 0.000000348 -0.000000029 14 6 0.000000032 0.000000993 -0.000002653 15 6 0.000000283 -0.000000956 -0.000001609 16 6 0.000000107 -0.000000802 -0.000000405 17 6 -0.000000216 0.000001776 0.000000316 18 6 0.000000156 -0.000001054 -0.000001473 19 6 0.000000128 -0.000000545 -0.000000467 20 6 -0.000000253 0.000002090 0.000000249 21 6 -0.000000061 -0.000001726 0.000003544 22 6 0.000000445 -0.000002563 -0.000001676 23 6 -0.000000140 0.000000924 -0.000000201 24 6 0.000000134 -0.000000329 -0.000001044 25 6 -0.000000329 0.000000188 0.000004805 26 6 0.000000142 -0.000001149 -0.000001157 27 6 -0.000000105 0.000001229 -0.000000708 28 6 0.000000095 -0.000000454 -0.000000839 29 6 -0.000000255 0.000001937 -0.000000394 30 6 -0.000000093 0.000001129 -0.000000521 31 6 -0.000000148 0.000001864 -0.000000233 32 1 0.000000253 -0.000001288 -0.000002001 33 1 0.000000077 -0.000001395 0.000001334 34 1 0.000000215 -0.000002387 0.000000822 35 1 -0.000000095 0.000001943 -0.000002254 36 1 -0.000000011 0.000001446 -0.000002707 37 1 0.000000131 0.000000687 -0.000003820 38 1 -0.000000252 0.000001404 0.000001688 39 1 -0.000000329 0.000002687 0.000000605 40 1 0.000000212 -0.000001468 -0.000000800 41 1 -0.000000401 0.000003228 0.000000485 42 1 0.000000171 -0.000002897 0.000003116 43 1 0.000000515 -0.000003488 -0.000001821 44 1 -0.000000431 0.000001022 0.000005641 45 1 0.000000358 -0.000002352 -0.000001434 46 1 -0.000000169 0.000001872 -0.000000593 47 1 0.000000193 -0.000001079 -0.000000942 48 1 -0.000000349 0.000003166 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000019 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 96 DE= 1.05D-11 DEPred=-1.19D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00169 0.00278 0.00305 0.00503 Eigenvalues --- 0.00535 0.01025 0.01221 0.01456 0.01507 Eigenvalues --- 0.01812 0.01873 0.01903 0.02002 0.02065 Eigenvalues --- 0.02094 0.02138 0.02165 0.02170 0.02181 Eigenvalues --- 0.02194 0.02209 0.02215 0.02229 0.02240 Eigenvalues --- 0.02267 0.02270 0.02280 0.02323 0.02473 Eigenvalues --- 0.02520 0.02910 0.03431 0.03938 0.04615 Eigenvalues --- 0.04894 0.05078 0.05405 0.05602 0.05672 Eigenvalues --- 0.05764 0.05816 0.06026 0.06716 0.07134 Eigenvalues --- 0.07442 0.08409 0.08916 0.09315 0.12221 Eigenvalues --- 0.12904 0.14363 0.14493 0.15150 0.15407 Eigenvalues --- 0.15952 0.15969 0.16004 0.16010 0.16026 Eigenvalues --- 0.16044 0.16062 0.16220 0.16328 0.16812 Eigenvalues --- 0.18715 0.19139 0.20052 0.21280 0.21425 Eigenvalues --- 0.21971 0.22422 0.22707 0.23364 0.23445 Eigenvalues --- 0.24093 0.24385 0.24543 0.24742 0.24983 Eigenvalues --- 0.25174 0.25630 0.25977 0.26965 0.27425 Eigenvalues --- 0.27917 0.28708 0.30015 0.30398 0.31416 Eigenvalues --- 0.32841 0.33100 0.33940 0.34422 0.34456 Eigenvalues --- 0.34496 0.34606 0.34777 0.35136 0.35241 Eigenvalues --- 0.35367 0.35417 0.35440 0.35507 0.35590 Eigenvalues --- 0.35735 0.35813 0.35915 0.36111 0.36357 Eigenvalues --- 0.37450 0.40990 0.42001 0.42574 0.42927 Eigenvalues --- 0.43390 0.43836 0.44790 0.45536 0.46153 Eigenvalues --- 0.46345 0.46638 0.47350 0.47727 0.47838 Eigenvalues --- 0.48225 0.49436 0.49825 0.51769 0.52334 Eigenvalues --- 0.53386 0.54703 0.55680 0.57280 0.61241 Eigenvalues --- 0.64051 0.64983 1.26991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.02873630D-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: 0.78275 0.21725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 -0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 -0.00000 0.00000 2.08570 A65 2.07247 0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A70 2.10207 0.00000 -0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 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-0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.727878D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699215 2.560509 2 9 0 -3.564197 -1.141124 1.726124 3 9 0 -6.997831 -1.095851 -1.446809 4 8 0 -0.865136 0.299089 -1.248630 5 7 0 -2.138671 2.031013 0.744888 6 7 0 1.551828 -1.018688 0.226079 7 7 0 -1.836893 2.740389 -0.362846 8 7 0 -3.519336 3.728125 0.763283 9 7 0 8.662021 0.908817 -1.677650 10 6 0 -1.555349 -0.206461 -0.134784 11 6 0 -0.883257 -1.559380 0.254230 12 6 0 -1.436213 0.798077 1.034069 13 6 0 -3.029949 -0.451158 -0.476841 14 6 0 -0.800265 -2.502920 -0.946768 15 6 0 0.480486 -1.380405 0.864381 16 6 0 -3.962136 -0.902162 0.458147 17 6 0 -3.507680 -0.230953 -1.770221 18 6 0 2.651604 -0.963634 1.052159 19 6 0 -5.296488 -1.126405 0.164194 20 6 0 -4.838475 -0.441996 -2.116399 21 6 0 -3.143229 2.630373 1.400110 22 6 0 2.402605 -1.301833 2.359314 23 6 0 -5.711755 -0.886715 -1.136778 24 6 0 3.948688 -0.565170 0.487654 25 6 0 -2.694745 3.745796 -0.308740 26 6 0 5.110005 -0.509839 1.272885 27 6 0 4.036711 -0.229510 -0.871117 28 6 0 6.322520 -0.131809 0.722079 29 6 0 5.244351 0.150007 -1.433807 30 6 0 6.396688 0.200995 -0.638260 31 6 0 7.645455 0.591213 -1.211222 32 1 0 -1.524017 -2.012518 1.016874 33 1 0 -0.379396 1.029939 1.189478 34 1 0 -1.852694 0.390285 1.955057 35 1 0 -0.145848 -2.084473 -1.712889 36 1 0 -1.791234 -2.664037 -1.378797 37 1 0 -0.399252 -3.470737 -0.634982 38 1 0 -1.068406 1.252689 -1.303750 39 1 0 -2.801790 0.108805 -2.519681 40 1 0 -5.983363 -1.475452 0.925914 41 1 0 -5.196855 -0.267910 -3.124656 42 1 0 -3.555706 2.243205 2.321504 43 1 0 3.085090 -1.341530 3.196201 44 1 0 -2.716494 4.514506 -1.069134 45 1 0 5.073559 -0.764685 2.326783 46 1 0 3.139892 -0.270787 -1.478737 47 1 0 7.214250 -0.092828 1.338416 48 1 0 5.301318 0.407677 -2.486059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595135 4.267119 6.292462 0.000000 5 N 5.055924 3.613503 6.179988 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122982 4.815560 7 N 5.912213 4.734292 6.521272 2.772881 1.349577 8 N 7.136065 4.963735 6.344697 4.780257 2.187867 9 N 9.345860 12.855674 15.789330 9.556283 11.125779 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254752 9.968647 4.388116 5.657655 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937874 3.808896 6.070226 4.200050 1.340778 22 C 1.710430 6.002456 10.143825 5.124289 5.859814 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128794 5.189848 6.622859 25 C 7.053736 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708946 12.423359 6.535650 7.699222 27 C 4.973002 8.083966 11.083460 4.944698 6.771763 28 C 6.072588 9.988693 13.530159 7.465371 8.733273 29 C 6.289889 9.446836 12.305420 6.114111 7.924261 30 C 6.761257 10.325252 13.481421 7.288090 8.838235 31 C 8.185532 11.716881 14.742033 8.515686 10.081097 32 H 2.767223 2.329098 6.072286 3.303053 4.099015 33 H 3.256721 3.891589 7.434560 2.591227 2.072404 34 H 3.393049 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939821 6.928048 2.532642 5.191265 36 H 4.786745 3.886284 5.438060 3.107204 5.164712 37 H 3.830531 4.584626 7.059773 3.847752 5.932864 38 H 5.192028 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754445 5.441591 42 H 5.843726 3.436311 6.098993 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168666 6.683611 44 H 7.988083 6.365392 7.067432 4.607547 3.129264 45 H 4.428416 8.666795 12.651804 7.013080 7.895225 46 H 4.905286 7.481540 10.171293 4.051908 6.173007 47 H 6.770905 10.836243 14.517120 8.492519 9.609375 48 H 7.114108 9.936731 12.434215 6.290324 8.272102 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966887 2.252643 0.000000 9 N 7.608831 10.738276 12.739391 0.000000 10 C 3.231792 2.969041 4.488289 10.393216 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589132 2.425797 3.605261 10.456577 1.545803 13 C 4.669996 3.409157 4.386777 11.831890 1.533403 14 C 3.018419 5.376602 7.010245 10.085087 2.550135 15 C 1.298477 4.884392 6.488904 8.867918 2.553644 16 C 5.520075 4.296377 4.661409 12.930994 2.574527 17 C 5.495849 3.687968 4.700327 12.223308 2.546930 18 C 1.376571 5.989043 7.757355 6.861708 4.436282 19 C 6.849442 5.215234 5.204194 14.225839 3.864169 20 C 6.830501 4.712962 5.236660 13.574999 3.842030 21 C 6.061151 2.196960 1.323656 12.320726 3.595120 22 C 2.314018 6.459339 7.932034 7.769449 4.804764 23 C 7.391510 5.363712 5.451025 14.495582 4.329254 24 C 2.453373 6.717367 8.618569 5.392281 5.550723 25 C 6.404664 1.322755 1.352588 11.785521 4.116895 26 C 3.743709 7.842130 9.627334 4.830638 6.819129 27 C 2.828654 6.601353 8.684928 4.831126 5.640377 28 C 4.877712 8.717947 10.571798 3.509255 7.924683 29 C 4.213763 7.615843 9.717630 3.509376 6.931844 30 C 5.070244 8.620686 10.617556 2.590961 7.978371 31 C 6.464512 9.759797 11.763989 1.162684 9.297839 32 H 3.327743 4.958997 6.082811 10.933894 2.142228 33 H 2.975674 2.731236 4.161859 9.485901 2.159913 34 H 4.070053 3.300896 3.916529 11.136636 2.193617 35 H 2.788835 5.287867 7.162272 9.302665 2.829140 36 H 4.056952 5.499278 6.959496 11.051024 2.764578 37 H 3.249721 6.381141 7.969547 10.118020 3.498893 38 H 3.790139 1.920709 4.050613 9.743678 1.932024 39 H 5.269196 3.536693 4.938846 11.522499 2.709380 40 H 7.581392 6.052060 5.759783 15.064878 4.726809 41 H 7.572041 5.288364 5.822236 13.983810 4.712078 42 H 6.412304 3.226026 2.152757 12.924653 4.004453 43 H 3.358086 7.318114 8.674038 7.740843 5.823874 44 H 7.107206 2.102387 2.149581 11.951648 4.950637 45 H 4.108536 8.202073 9.821798 5.631443 7.093190 46 H 2.446979 5.922904 8.084755 5.650215 4.884224 47 H 5.844445 9.635590 11.407906 3.492276 8.893205 48 H 4.842405 7.804078 9.969329 3.492706 7.274582 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111302 5.431819 22 C 3.910831 4.571916 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581592 7.045893 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679869 8.326094 6.620462 4.728341 27 C 5.219295 5.885453 7.081120 5.345133 4.121073 28 C 7.360711 7.820483 9.434408 7.690336 5.975667 29 C 6.581722 7.151248 8.351121 6.619110 5.506200 30 C 7.542749 8.031658 9.450547 7.694314 6.305569 31 C 8.916924 9.357394 10.751284 8.998544 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125483 35 H 2.165421 4.185680 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616458 43 H 4.944738 5.449304 7.188720 5.797327 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356939 6.818392 8.580527 6.945459 4.859429 46 H 4.566112 5.328922 6.253261 4.559632 3.714014 47 H 8.300352 8.701543 10.409955 8.675428 6.872127 48 H 7.044676 7.611704 8.613045 6.933275 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286142 6.827742 4.503042 4.967811 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797892 1.469647 9.267841 9.165724 25 C 4.878310 4.314085 7.253567 5.543562 5.039922 26 C 9.117097 9.143455 2.509658 10.483532 10.510191 27 C 8.136396 7.597778 2.481219 9.433180 8.964642 28 C 10.316843 10.141707 3.778426 11.674836 11.520459 29 C 9.457587 8.766776 3.760659 10.737417 10.123230 30 C 10.474936 9.978197 4.270776 11.795604 11.350208 31 C 11.821723 11.197360 5.699034 13.127676 12.559275 32 H 2.736694 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891523 4.123423 4.789261 4.167405 5.117064 35 H 4.547011 3.839367 4.089928 5.565108 4.988115 36 H 3.345353 3.003215 5.342259 4.126977 3.842812 37 H 4.526218 4.631122 4.294151 5.487941 5.574457 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781839 7.101109 4.363323 5.343294 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764070 4.861778 7.957788 6.324345 5.492402 45 H 9.227919 9.524074 2.744105 10.599317 10.867126 46 H 7.388434 6.654079 2.669063 8.637350 8.005640 47 H 11.240173 11.164340 4.653813 12.608157 12.542960 48 H 9.807935 8.861079 4.628224 11.031352 10.182043 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831945 2.536957 9.801343 0.000000 25 C 2.089372 7.653760 5.590005 7.959515 0.000000 26 C 8.831365 3.022846 11.093196 1.402964 9.029180 27 C 8.055367 3.775693 9.774204 1.402382 7.837845 28 C 9.883814 4.406271 12.200368 2.424425 9.869624 29 C 9.194281 4.956927 11.009054 2.425332 8.787760 30 C 10.053201 5.215040 12.167416 2.801321 9.763624 31 C 11.285962 6.619655 13.438931 4.229597 10.848300 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813817 6.125282 4.665751 3.870579 34 H 2.644134 4.597200 5.107105 6.059884 4.134403 35 H 6.395688 4.867234 5.722398 4.890388 6.516176 36 H 6.130334 5.780774 4.311372 6.390272 6.561046 37 H 6.992464 4.639003 5.928883 5.348571 7.579847 38 H 3.676107 5.656106 5.115234 5.628940 3.138568 39 H 4.673290 7.271878 3.372147 7.420731 4.257631 40 H 5.014880 8.509361 2.162193 9.983302 6.292918 41 H 5.752472 9.428399 2.144692 9.837586 5.504523 42 H 1.081204 6.933267 5.138546 8.219848 3.149161 43 H 7.602231 1.080621 9.816620 2.946992 8.460023 44 H 3.135160 8.472852 6.176516 8.523576 1.081474 45 H 8.938722 2.724626 11.328466 2.165072 9.361462 46 H 7.495473 4.041941 8.879637 2.146510 7.179473 47 H 10.709669 5.065161 13.184780 3.407462 10.753434 48 H 9.557880 5.899373 11.170666 3.408667 8.934248 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701877 5.033315 6.817902 6.267570 7.067042 34 H 7.053705 6.561744 8.284137 7.868302 8.649475 35 H 6.246464 4.652233 7.182043 5.841664 7.013057 36 H 7.700590 6.336371 8.755504 7.577686 8.706254 37 H 6.539021 5.499007 7.627075 6.752642 7.724405 38 H 6.922306 5.333507 7.787593 6.409659 7.568128 39 H 8.795611 7.042536 9.686069 8.119188 9.389368 40 H 11.140719 10.255904 12.380698 11.587578 12.590583 41 H 11.208402 9.504665 12.145447 10.585481 11.866435 42 H 9.152781 8.599531 10.284853 9.794123 10.582106 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590787 8.255342 10.319906 9.086083 10.091685 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387734 3.255226 0.000000 34 H 10.014017 2.600323 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742529 0.000000 36 H 9.983779 2.497023 4.715378 4.521863 1.776177 37 H 9.030438 2.473889 4.856453 4.871169 1.774211 38 H 8.739422 4.031682 2.596255 3.461022 3.486425 39 H 10.539911 4.317399 4.524858 4.582935 3.537712 40 H 13.949306 4.492491 6.144176 4.647853 6.435120 41 H 13.012466 5.803936 6.595763 6.117199 5.550284 42 H 11.860659 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653328 5.377855 5.923689 44 H 11.080723 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852252 7.031722 6.730750 46 H 4.595074 5.569000 4.603982 6.095398 3.760369 47 H 2.674790 8.952425 7.677645 9.100720 8.212682 48 H 2.674674 8.044444 6.794652 8.420433 6.039886 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164094 4.705039 2.406570 0.000000 40 H 4.929338 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344261 4.655062 43 H 6.816023 5.599297 6.650643 8.332474 9.349277 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028963 6.785752 7.414466 9.288289 11.167952 46 H 5.482120 4.845322 4.478993 6.044108 9.511433 47 H 9.751569 8.559788 8.797377 10.735298 13.276249 48 H 7.808056 7.138983 6.533397 8.108687 11.938667 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473610 7.597077 0.000000 44 H 5.766183 4.166474 9.281413 0.000000 45 H 11.638143 9.138471 2.245585 10.004351 0.000000 46 H 8.497671 8.098952 4.796305 7.573907 4.297090 47 H 13.190344 11.064152 4.696870 11.209081 2.451696 48 H 10.539253 10.243471 6.345035 9.119158 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640267324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000288 -0.000002943 -0.000001877 2 9 0.000000287 -0.000002228 -0.000000759 3 9 -0.000000123 0.000001184 -0.000000230 4 8 -0.000000146 0.000001335 0.000000596 5 7 -0.000000065 -0.000001104 0.000002856 6 7 0.000000018 -0.000000280 -0.000001047 7 7 -0.000000107 0.000000418 0.000003255 8 7 -0.000000007 -0.000001309 0.000004819 9 7 -0.000000258 0.000002454 -0.000000005 10 6 0.000000014 -0.000000001 0.000000001 11 6 0.000000176 -0.000000387 -0.000001477 12 6 0.000000176 -0.000001438 0.000001193 13 6 -0.000000023 0.000000360 0.000000013 14 6 0.000000039 0.000001040 -0.000002649 15 6 0.000000381 -0.000000879 -0.000001727 16 6 0.000000105 -0.000000820 -0.000000324 17 6 -0.000000251 0.000001794 0.000000258 18 6 0.000000117 -0.000000988 -0.000001707 19 6 0.000000082 -0.000000555 -0.000000490 20 6 -0.000000265 0.000002093 0.000000240 21 6 -0.000000220 -0.000001568 0.000003538 22 6 0.000000475 -0.000002547 -0.000001652 23 6 -0.000000090 0.000000915 -0.000000178 24 6 0.000000104 -0.000000320 -0.000001053 25 6 -0.000000410 0.000000198 0.000004887 26 6 0.000000125 -0.000001169 -0.000001161 27 6 -0.000000098 0.000001231 -0.000000611 28 6 0.000000110 -0.000000453 -0.000000843 29 6 -0.000000252 0.000001953 -0.000000402 30 6 -0.000000092 0.000001128 -0.000000560 31 6 -0.000000231 0.000001857 -0.000000193 32 1 0.000000251 -0.000001279 -0.000002006 33 1 0.000000101 -0.000001388 0.000001345 34 1 0.000000204 -0.000002378 0.000000819 35 1 -0.000000105 0.000001921 -0.000002257 36 1 -0.000000017 0.000001439 -0.000002715 37 1 0.000000131 0.000000690 -0.000003824 38 1 -0.000000276 0.000001419 0.000001698 39 1 -0.000000340 0.000002695 0.000000605 40 1 0.000000212 -0.000001473 -0.000000796 41 1 -0.000000392 0.000003228 0.000000493 42 1 0.000000186 -0.000002936 0.000003121 43 1 0.000000548 -0.000003488 -0.000001753 44 1 -0.000000410 0.000000997 0.000005650 45 1 0.000000362 -0.000002367 -0.000001430 46 1 -0.000000159 0.000001883 -0.000000605 47 1 0.000000196 -0.000001102 -0.000000937 48 1 -0.000000351 0.000003170 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001530 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 0.000000039 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 97 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00061 0.00173 0.00282 0.00308 0.00501 Eigenvalues --- 0.00536 0.01025 0.01224 0.01451 0.01507 Eigenvalues --- 0.01814 0.01874 0.01905 0.02002 0.02068 Eigenvalues --- 0.02100 0.02139 0.02165 0.02171 0.02180 Eigenvalues --- 0.02195 0.02209 0.02215 0.02231 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02323 0.02473 Eigenvalues --- 0.02520 0.02912 0.03425 0.03935 0.04631 Eigenvalues --- 0.04891 0.05078 0.05400 0.05602 0.05670 Eigenvalues --- 0.05748 0.05827 0.06018 0.06732 0.07134 Eigenvalues --- 0.07446 0.08413 0.08920 0.09312 0.12228 Eigenvalues --- 0.12951 0.14425 0.14517 0.15100 0.15405 Eigenvalues --- 0.15956 0.15978 0.16004 0.16008 0.16027 Eigenvalues --- 0.16045 0.16062 0.16235 0.16346 0.16796 Eigenvalues --- 0.18720 0.19081 0.20047 0.21309 0.21436 Eigenvalues --- 0.21960 0.22422 0.22714 0.23374 0.23450 Eigenvalues --- 0.24091 0.24408 0.24571 0.24769 0.24984 Eigenvalues --- 0.25171 0.25641 0.25979 0.26959 0.27446 Eigenvalues --- 0.27957 0.28683 0.30041 0.30431 0.31410 Eigenvalues --- 0.32830 0.33109 0.33943 0.34422 0.34456 Eigenvalues --- 0.34496 0.34611 0.34781 0.35138 0.35240 Eigenvalues --- 0.35375 0.35417 0.35441 0.35507 0.35589 Eigenvalues --- 0.35741 0.35820 0.35902 0.36119 0.36373 Eigenvalues --- 0.37461 0.40985 0.42020 0.42572 0.42948 Eigenvalues --- 0.43406 0.43837 0.44830 0.45536 0.46187 Eigenvalues --- 0.46351 0.46649 0.47346 0.47728 0.47828 Eigenvalues --- 0.48199 0.49497 0.49808 0.51753 0.52325 Eigenvalues --- 0.53400 0.54713 0.55694 0.57301 0.61249 Eigenvalues --- 0.64061 0.64995 1.26994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.46609793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.05633059D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45376 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 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0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 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-0.00000 -0.00000 3.14127 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000026 0.000004 NO Predicted change in Energy=-6.282751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751191 -1.699174 2.560526 2 9 0 -3.564204 -1.141132 1.726119 3 9 0 -6.997819 -1.095869 -1.446836 4 8 0 -0.865131 0.299100 -1.248614 5 7 0 -2.138689 2.031016 0.744895 6 7 0 1.551832 -1.018684 0.226086 7 7 0 -1.836903 2.740397 -0.362834 8 7 0 -3.519368 3.728116 0.763276 9 7 0 8.662028 0.908777 -1.677676 10 6 0 -1.555350 -0.206454 -0.134774 11 6 0 -0.883253 -1.559370 0.254243 12 6 0 -1.436226 0.798084 1.034081 13 6 0 -3.029946 -0.451157 -0.476842 14 6 0 -0.800258 -2.502912 -0.946752 15 6 0 0.480490 -1.380389 0.864393 16 6 0 -3.962136 -0.902169 0.458139 17 6 0 -3.507670 -0.230951 -1.770224 18 6 0 2.651609 -0.963620 1.052164 19 6 0 -5.296485 -1.126419 0.164178 20 6 0 -4.838462 -0.442000 -2.116410 21 6 0 -3.143262 2.630366 1.400105 22 6 0 2.402608 -1.301797 2.359324 23 6 0 -5.711745 -0.886727 -1.136796 24 6 0 3.948693 -0.565168 0.487653 25 6 0 -2.694764 3.745797 -0.308736 26 6 0 5.110020 -0.509875 1.272872 27 6 0 4.036707 -0.229483 -0.871112 28 6 0 6.322535 -0.131855 0.722059 29 6 0 5.244348 0.150024 -1.433808 30 6 0 6.396694 0.200976 -0.638274 31 6 0 7.645462 0.591182 -1.211241 32 1 0 -1.524012 -2.012509 1.016888 33 1 0 -0.379412 1.029952 1.189498 34 1 0 -1.852711 0.390289 1.955066 35 1 0 -0.145844 -2.084464 -1.712875 36 1 0 -1.791226 -2.664035 -1.378781 37 1 0 -0.399241 -3.470727 -0.634965 38 1 0 -1.068404 1.252700 -1.303734 39 1 0 -2.801777 0.108813 -2.519678 40 1 0 -5.983363 -1.475472 0.925892 41 1 0 -5.196837 -0.267913 -3.124669 42 1 0 -3.555747 2.243192 2.321493 43 1 0 3.085092 -1.341480 3.196213 44 1 0 -2.716509 4.514509 -1.069128 45 1 0 5.073583 -0.764745 2.326764 46 1 0 3.139881 -0.270733 -1.478723 47 1 0 7.214273 -0.092904 1.338387 48 1 0 5.301307 0.407713 -2.486056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430607 0.000000 3 F 8.744717 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055911 3.613505 6.179987 2.931819 0.000000 6 N 2.560020 5.332816 8.712127 3.122980 4.815576 7 N 5.912195 4.734297 6.521277 2.772883 1.349577 8 N 7.136053 4.963734 6.344686 4.780254 2.187867 9 N 9.345860 12.855688 15.789322 9.556283 11.125815 10 C 3.848763 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653919 2.961041 6.377563 2.405375 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906573 14 C 3.918417 4.078981 6.374921 2.818972 5.020913 15 C 1.746932 4.142386 7.832485 3.015987 4.302564 16 C 5.222135 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254763 9.968648 4.388109 5.657669 19 C 6.530308 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133964 4.646682 21 C 5.937865 3.808894 6.070215 4.200047 1.340778 22 C 1.710430 6.002467 10.143830 5.124277 5.859813 23 C 7.489980 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636043 11.128792 5.189844 6.622882 25 C 7.053721 5.364573 6.576723 4.013807 2.088021 26 C 4.698072 8.708966 12.423364 6.535653 7.699264 27 C 4.973002 8.083969 11.083448 4.944686 6.771768 28 C 6.072588 9.988714 13.530161 7.465375 8.733318 29 C 6.289888 9.446841 12.305407 6.114102 7.924273 30 C 6.761257 10.325265 13.481415 7.288089 8.838267 31 C 8.185532 11.716895 14.742026 8.515686 10.081131 32 H 2.767226 2.329097 6.072292 3.303054 4.099012 33 H 3.256702 3.891590 7.434560 2.591227 2.072404 34 H 3.393043 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939812 6.928034 2.532645 5.191266 36 H 4.786750 3.886269 5.438049 3.107212 5.164710 37 H 3.830542 4.584618 7.059767 3.847755 5.932863 38 H 5.192012 4.597767 6.379202 0.976581 2.438886 39 H 6.457621 4.491152 4.495443 2.324309 3.846035 40 H 6.933706 2.569917 2.608268 5.837285 5.206702 41 H 8.351585 5.192123 2.596954 4.754446 5.441587 42 H 5.843723 3.436305 6.098975 4.874892 2.130430 43 H 2.445228 6.812816 11.103303 6.168652 6.683606 44 H 7.988065 6.365396 7.067433 4.607547 3.129264 45 H 4.428417 8.666822 12.651816 7.013089 7.895280 46 H 4.905285 7.481535 10.171274 4.051886 6.172992 47 H 6.770906 10.836268 14.517127 8.492527 9.609431 48 H 7.114107 9.936731 12.434196 6.290311 8.272103 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608830 10.738305 12.739440 0.000000 10 C 3.231797 2.969043 4.488286 10.393223 0.000000 11 C 2.494549 4.447272 5.930070 10.046714 1.559945 12 C 3.589149 2.425797 3.605261 10.456606 1.545803 13 C 4.669998 3.409160 4.386770 11.831892 1.533403 14 C 3.018412 5.376605 7.010240 10.085074 2.550135 15 C 1.298476 4.884390 6.488907 8.867917 2.553644 16 C 5.520079 4.296382 4.661404 12.931000 2.574527 17 C 5.495847 3.687969 4.700316 12.223301 2.546930 18 C 1.376570 5.989049 7.757371 6.861708 4.436284 19 C 6.849444 5.215239 5.204188 14.225840 3.864169 20 C 6.830498 4.712965 5.236647 13.574989 3.842030 21 C 6.061170 2.196960 1.323656 12.320774 3.595117 22 C 2.314018 6.459330 7.932037 7.769449 4.804761 23 C 7.391509 5.363716 5.451015 14.495576 4.329254 24 C 2.453372 6.717381 8.618596 5.392281 5.550727 25 C 6.404677 1.322755 1.352588 11.785559 4.116895 26 C 3.743708 7.842165 9.627388 4.830638 6.819141 27 C 2.828654 6.601350 8.684934 4.831126 5.640374 28 C 4.877711 8.717985 10.571856 3.509255 7.924695 29 C 4.213763 7.615847 9.717646 3.509375 6.931843 30 C 5.070244 8.620710 10.617596 2.590961 7.978377 31 C 6.464511 9.759824 11.764035 1.162684 9.297846 32 H 3.327743 4.958997 6.082807 10.933892 2.142228 33 H 2.975697 2.731234 4.161861 9.485937 2.159913 34 H 4.070073 3.300897 3.916529 11.136668 2.193617 35 H 2.788828 5.287871 7.162268 9.302652 2.829140 36 H 4.056947 5.499284 6.959488 11.051011 2.764578 37 H 3.249709 6.381143 7.969543 10.117998 3.498893 38 H 3.790141 1.920710 4.050610 9.743686 1.932024 39 H 5.269191 3.536692 4.938833 11.522489 2.709380 40 H 7.581395 6.052066 5.759778 15.064883 4.726809 41 H 7.572037 5.288366 5.822221 13.983795 4.712078 42 H 6.412326 3.226026 2.152757 12.924706 4.004448 43 H 3.358086 7.318099 8.674036 7.740844 5.823870 44 H 7.107217 2.102387 2.149581 11.951684 4.950637 45 H 4.108536 8.202120 9.821869 5.631443 7.093208 46 H 2.446978 5.922879 8.084736 5.650215 4.884211 47 H 5.844444 9.635639 11.407980 3.492276 8.893221 48 H 4.842405 7.804071 9.969330 3.492705 7.274577 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906602 3.871116 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812293 4.486721 17 C 3.570816 3.635095 1.396263 3.629049 4.916079 18 C 3.672444 4.451328 5.905975 4.275566 2.218719 19 C 4.435333 4.400232 2.450324 4.831662 5.824795 20 C 4.744701 4.799855 2.441106 4.682152 6.169036 21 C 4.896379 2.530850 3.609924 6.111297 5.431824 22 C 3.910831 4.571917 6.187089 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174058 6.526272 24 C 4.938686 5.581612 7.045896 5.325871 3.582590 25 C 5.634121 3.475067 4.213672 6.560685 6.142984 26 C 6.169147 6.679905 8.326103 6.620447 4.728341 27 C 5.219294 5.885461 7.081113 5.345131 4.121073 28 C 7.360709 7.820520 9.434417 7.690320 5.975667 29 C 6.581720 7.151261 8.351116 6.619105 5.506200 30 C 7.542747 8.031684 9.450549 7.694302 6.305568 31 C 8.916922 9.357422 10.751286 8.998531 7.715710 32 H 1.094319 2.812016 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762936 1.089940 2.829856 4.230699 3.125491 35 H 2.165422 4.185682 3.537445 1.091009 2.744144 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007918 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782058 3.746065 39 H 3.762739 3.868982 2.130447 3.647092 4.943979 40 H 5.144830 5.084999 3.426304 5.605980 6.464845 41 H 5.629557 5.707340 3.426366 5.391516 7.027250 42 H 5.086770 2.870215 3.920033 6.387460 5.616465 43 H 4.944738 5.449300 7.188720 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979192 45 H 6.356939 6.818437 8.580543 6.945440 4.859429 46 H 4.566111 5.328913 6.253246 4.559639 3.714013 47 H 8.300351 8.701586 10.409967 8.675408 6.872127 48 H 7.044674 7.611708 8.613035 6.933274 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814646 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758262 1.391184 8.149424 2.424726 0.000000 21 C 3.746552 4.286130 6.827761 4.503034 4.967798 22 C 6.654636 7.289120 1.372965 8.007838 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797888 1.469647 9.267845 9.165719 25 C 4.878311 4.314080 7.253576 5.543563 5.039918 26 C 9.117111 9.143458 2.509658 10.483544 10.510192 27 C 8.136394 7.597765 2.481218 9.433175 8.964628 28 C 10.316856 10.141708 3.778426 11.674846 11.520458 29 C 9.457585 8.766763 3.760659 10.737412 10.123215 30 C 10.474942 9.978191 4.270776 11.795607 11.350200 31 C 11.821729 11.197354 5.699034 13.127678 12.559266 32 H 2.736696 3.857051 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630465 5.466153 5.742717 34 H 2.891524 4.123422 4.789280 4.167405 5.117062 35 H 4.547001 3.839359 4.089923 5.565096 4.988105 36 H 3.345340 3.003216 5.342255 4.126963 3.842809 37 H 4.526212 4.631122 4.294144 5.487933 5.574455 38 H 4.015140 2.892897 4.929587 5.068693 4.212575 39 H 3.352001 1.084161 6.606632 3.866839 2.148047 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842302 2.165449 8.917849 3.400511 1.084124 42 H 3.678387 4.781824 7.101134 4.363308 5.343276 43 H 7.573208 8.328463 2.219828 8.915735 9.582053 44 H 5.764072 4.861775 7.957793 6.324348 5.492401 45 H 9.227939 9.524083 2.744106 10.599335 10.867134 46 H 7.388423 6.654058 2.669062 8.637337 8.005619 47 H 11.240190 11.164345 4.653813 12.608172 12.542963 48 H 9.807928 8.861060 4.628224 11.031341 10.182021 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040131 8.845217 0.000000 24 C 7.831974 2.536957 9.801342 0.000000 25 C 2.089372 7.653755 5.590004 7.959534 0.000000 26 C 8.831419 3.022847 11.093202 1.402964 9.029224 27 C 8.055377 3.775693 9.774194 1.402382 7.837845 28 C 9.883872 4.406272 12.200372 2.424425 9.869671 29 C 9.194300 4.956927 11.009043 2.425332 8.787768 30 C 10.053242 5.215040 12.167412 2.801321 9.763655 31 C 11.286007 6.619655 13.438926 4.229597 10.848336 32 H 4.932049 4.210177 4.841782 5.685541 6.023788 33 H 3.200710 3.813815 6.125282 4.665778 3.870579 34 H 2.644134 4.597208 5.107105 6.059908 4.134403 35 H 6.395685 4.867236 5.722386 4.890380 6.516176 36 H 6.130325 5.780776 4.311363 6.390265 6.561046 37 H 6.992460 4.639006 5.928878 5.348558 7.579846 38 H 3.676105 5.656092 5.115236 5.628941 3.138567 39 H 4.673279 7.271871 3.372147 7.420724 4.257625 40 H 5.014874 8.509372 2.162193 9.983308 6.292921 41 H 5.752458 9.428397 2.144692 9.837578 5.504518 42 H 1.081204 6.933280 5.138529 8.219882 3.149161 43 H 7.602234 1.080621 9.816625 2.946992 8.460012 44 H 3.135160 8.472843 6.176517 8.523591 1.081474 45 H 8.938792 2.724627 11.328479 2.165072 9.361520 46 H 7.495459 4.041940 8.879620 2.146510 7.179448 47 H 10.709740 5.065161 13.184788 3.407462 10.753495 48 H 9.557885 5.899372 11.170648 3.408667 8.934242 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806895 6.137207 8.074161 7.516192 8.389079 33 H 5.701919 5.033328 6.817946 6.267589 7.067075 34 H 7.053745 6.561756 8.284178 7.868319 8.649505 35 H 6.246449 4.652230 7.182027 5.841659 7.013045 36 H 7.700576 6.336369 8.755489 7.577681 8.706243 37 H 6.538994 5.499005 7.627048 6.752635 7.724386 38 H 6.922319 5.333496 7.787606 6.409652 7.568133 39 H 8.795610 7.042519 9.686065 8.119171 9.389358 40 H 11.140733 10.255901 12.380711 11.587576 12.590588 41 H 11.208399 9.504647 12.145442 10.585462 11.866422 42 H 9.152841 8.599546 10.284916 9.794146 10.582152 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590827 8.255338 10.319951 9.086087 10.091713 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387769 3.255222 0.000000 34 H 10.014048 2.600318 1.779291 0.000000 35 H 8.253191 3.058780 4.263556 4.742530 0.000000 36 H 9.983767 2.497022 4.715381 4.521859 1.776177 37 H 9.030418 2.473890 4.856456 4.871168 1.774211 38 H 8.739429 4.031682 2.596254 3.461021 3.486428 39 H 10.539900 4.317406 4.524857 4.582934 3.537708 40 H 13.949311 4.492494 6.144177 4.647854 6.435107 41 H 13.012451 5.803943 6.595762 6.117198 5.550275 42 H 11.860709 4.892947 3.583639 2.543197 6.828775 43 H 6.630069 5.142332 4.653320 5.377860 5.923692 44 H 11.080756 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841121 5.852304 7.031772 6.730732 46 H 4.595074 5.568999 4.603977 6.095395 3.760377 47 H 2.674790 8.952422 7.677696 9.100768 8.212663 48 H 2.674674 8.044443 6.794662 8.420442 6.039884 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983581 4.817239 0.000000 39 H 3.164103 4.705043 2.406570 0.000000 40 H 4.929322 6.131863 6.047395 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394250 7.166104 4.506686 5.344247 4.655050 43 H 6.816026 5.599303 6.650626 8.332466 9.349289 44 H 7.244551 8.325997 3.662061 4.639129 7.108609 45 H 8.028946 6.785718 7.414486 9.288294 11.167974 46 H 5.482126 4.845335 4.478965 6.044083 9.511423 47 H 9.751551 8.559755 8.797397 10.735298 13.276267 48 H 7.808055 7.138983 6.533383 8.108665 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217677 0.000000 43 H 10.473607 7.597088 0.000000 44 H 5.766180 4.166474 9.281397 0.000000 45 H 11.638148 9.138547 2.245587 10.004406 0.000000 46 H 8.497647 8.098944 4.796304 7.573877 4.297090 47 H 13.190343 11.064229 4.696871 11.209140 2.451696 48 H 10.539227 10.243481 6.345035 9.119146 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638694330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 906. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000600 -0.000002807 -0.000001968 2 9 0.000000310 -0.000002228 -0.000000679 3 9 -0.000000097 0.000001193 -0.000000222 4 8 -0.000000275 0.000001340 0.000000574 5 7 0.000000052 -0.000000971 0.000002557 6 7 0.000000196 0.000000003 -0.000001428 7 7 -0.000000352 0.000000125 0.000003786 8 7 -0.000000241 -0.000000914 0.000004848 9 7 -0.000000315 0.000002469 0.000000033 10 6 0.000000025 0.000000050 0.000000096 11 6 0.000000026 -0.000000314 -0.000001660 12 6 -0.000000029 -0.000001137 0.000001262 13 6 -0.000000043 0.000000279 0.000000012 14 6 0.000000011 0.000000959 -0.000002653 15 6 0.000000028 -0.000001171 -0.000001430 16 6 0.000000108 -0.000000787 -0.000000517 17 6 -0.000000214 0.000001772 0.000000324 18 6 0.000000226 -0.000001149 -0.000000945 19 6 0.000000094 -0.000000538 -0.000000520 20 6 -0.000000237 0.000002095 0.000000245 21 6 0.000000230 -0.000002022 0.000003493 22 6 0.000000342 -0.000002660 -0.000001733 23 6 -0.000000117 0.000000909 -0.000000112 24 6 0.000000081 -0.000000335 -0.000001033 25 6 -0.000000219 0.000000110 0.000004637 26 6 0.000000343 -0.000001130 -0.000001116 27 6 -0.000000121 0.000001227 -0.000000768 28 6 0.000000091 -0.000000417 -0.000000939 29 6 -0.000000116 0.000001964 -0.000000428 30 6 -0.000000110 0.000001119 -0.000000416 31 6 -0.000000177 0.000001838 -0.000000244 32 1 0.000000259 -0.000001279 -0.000001991 33 1 0.000000067 -0.000001426 0.000001330 34 1 0.000000252 -0.000002392 0.000000798 35 1 -0.000000073 0.000001959 -0.000002280 36 1 -0.000000014 0.000001444 -0.000002709 37 1 0.000000152 0.000000671 -0.000003818 38 1 -0.000000225 0.000001406 0.000001656 39 1 -0.000000340 0.000002680 0.000000593 40 1 0.000000222 -0.000001460 -0.000000795 41 1 -0.000000395 0.000003231 0.000000477 42 1 0.000000127 -0.000002911 0.000003200 43 1 0.000000431 -0.000003470 -0.000001968 44 1 -0.000000458 0.000001062 0.000005632 45 1 0.000000320 -0.000002348 -0.000001449 46 1 -0.000000213 0.000001871 -0.000000642 47 1 0.000000146 -0.000001072 -0.000000961 48 1 -0.000000358 0.000003167 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000046 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 98 DE= 2.27D-11 DEPred=-6.28D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00171 0.00279 0.00310 0.00498 Eigenvalues --- 0.00537 0.01025 0.01224 0.01455 0.01509 Eigenvalues --- 0.01813 0.01874 0.01901 0.02003 0.02068 Eigenvalues --- 0.02100 0.02139 0.02165 0.02171 0.02182 Eigenvalues --- 0.02194 0.02209 0.02216 0.02231 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02324 0.02473 Eigenvalues --- 0.02520 0.02915 0.03433 0.03936 0.04618 Eigenvalues --- 0.04898 0.05080 0.05399 0.05603 0.05674 Eigenvalues --- 0.05767 0.05831 0.06029 0.06719 0.07139 Eigenvalues --- 0.07454 0.08417 0.08920 0.09313 0.12200 Eigenvalues --- 0.12921 0.14412 0.14503 0.15114 0.15401 Eigenvalues --- 0.15955 0.15975 0.16004 0.16008 0.16027 Eigenvalues --- 0.16045 0.16066 0.16237 0.16342 0.16784 Eigenvalues --- 0.18721 0.19102 0.20059 0.21325 0.21423 Eigenvalues --- 0.21960 0.22426 0.22712 0.23368 0.23457 Eigenvalues --- 0.24095 0.24404 0.24550 0.24752 0.24984 Eigenvalues --- 0.25171 0.25652 0.25981 0.26955 0.27456 Eigenvalues --- 0.27981 0.28681 0.30053 0.30436 0.31389 Eigenvalues --- 0.32800 0.33095 0.33958 0.34425 0.34456 Eigenvalues --- 0.34496 0.34609 0.34782 0.35143 0.35241 Eigenvalues --- 0.35371 0.35417 0.35440 0.35506 0.35590 Eigenvalues --- 0.35747 0.35819 0.35905 0.36107 0.36359 Eigenvalues --- 0.37470 0.40997 0.42010 0.42573 0.42963 Eigenvalues --- 0.43422 0.43821 0.44820 0.45534 0.46174 Eigenvalues --- 0.46340 0.46657 0.47359 0.47727 0.47830 Eigenvalues --- 0.48188 0.49541 0.49797 0.51814 0.52347 Eigenvalues --- 0.53415 0.54708 0.55689 0.57283 0.61200 Eigenvalues --- 0.64060 0.65009 1.27003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.35607878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.31638437D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45376 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14386 0.00000 0.00000 -0.00000 -0.00000 2.14386 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 0.00000 0.00000 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2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98434 0.00000 0.00000 0.00001 0.00001 -0.98433 D11 1.10211 0.00000 0.00000 0.00001 0.00001 1.10212 D12 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12184 D13 2.11271 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02479 0.00000 0.00000 0.00001 0.00001 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 0.00000 0.00001 0.00001 -0.92488 D31 1.24384 0.00000 0.00000 0.00001 0.00001 1.24385 D32 -2.99117 0.00000 0.00000 0.00001 0.00001 -2.99117 D33 -2.99540 0.00000 0.00000 0.00001 0.00001 -2.99539 D34 -0.82667 0.00000 0.00000 0.00001 0.00001 -0.82666 D35 1.22150 0.00000 0.00000 0.00001 0.00001 1.22151 D36 1.17174 -0.00000 0.00000 0.00001 0.00001 1.17174 D37 -2.94272 0.00000 0.00000 0.00001 0.00001 -2.94272 D38 -0.89455 -0.00000 0.00000 0.00001 0.00001 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01914 D42 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 D64 -1.25246 0.00000 0.00000 0.00000 0.00000 -1.25246 D65 -2.18634 -0.00000 0.00000 -0.00000 -0.00000 -2.18634 D66 0.92793 0.00000 0.00000 0.00000 0.00000 0.92793 D67 -0.12142 -0.00000 0.00000 -0.00000 -0.00000 -0.12142 D68 2.99286 0.00000 0.00000 0.00000 0.00000 2.99286 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 -0.00000 0.00000 -0.00001 -0.00001 -0.00207 D89 -3.12417 -0.00000 0.00000 -0.00010 -0.00010 -3.12426 D90 0.01761 -0.00000 0.00000 -0.00010 -0.00010 0.01751 D91 0.01581 -0.00000 0.00000 -0.00010 -0.00010 0.01571 D92 -3.12560 -0.00000 0.00000 -0.00010 -0.00010 -3.12570 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00125 0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00001 0.00001 3.14026 D112 -0.00073 0.00000 0.00000 0.00001 0.00001 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.751848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699200 2.560503 2 9 0 -3.564198 -1.141146 1.726114 3 9 0 -6.997829 -1.095851 -1.446821 4 8 0 -0.865139 0.299108 -1.248622 5 7 0 -2.138683 2.031010 0.744909 6 7 0 1.551831 -1.018685 0.226070 7 7 0 -1.836908 2.740396 -0.362818 8 7 0 -3.519352 3.728118 0.763319 9 7 0 8.662040 0.908772 -1.677656 10 6 0 -1.555352 -0.206455 -0.134782 11 6 0 -0.883255 -1.559375 0.254220 12 6 0 -1.436222 0.798074 1.034081 13 6 0 -3.029950 -0.451154 -0.476844 14 6 0 -0.800259 -2.502903 -0.946786 15 6 0 0.480488 -1.380400 0.864372 16 6 0 -3.962136 -0.902172 0.458139 17 6 0 -3.507681 -0.230937 -1.770221 18 6 0 2.651606 -0.963626 1.052152 19 6 0 -5.296487 -1.126417 0.164183 20 6 0 -4.838475 -0.441981 -2.116402 21 6 0 -3.143243 2.630361 1.400137 22 6 0 2.402604 -1.301817 2.359308 23 6 0 -5.711754 -0.886714 -1.136786 24 6 0 3.948692 -0.565169 0.487648 25 6 0 -2.694762 3.745801 -0.308703 26 6 0 5.109993 -0.509768 1.272898 27 6 0 4.036735 -0.229588 -0.871141 28 6 0 6.322511 -0.131749 0.722092 29 6 0 5.244379 0.149916 -1.433831 30 6 0 6.396700 0.200973 -0.638266 31 6 0 7.645471 0.591179 -1.211227 32 1 0 -1.524012 -2.012522 1.016861 33 1 0 -0.379406 1.029938 1.189494 34 1 0 -1.852703 0.390272 1.955064 35 1 0 -0.145844 -2.084447 -1.712904 36 1 0 -1.791228 -2.664020 -1.378817 37 1 0 -0.399243 -3.470722 -0.635009 38 1 0 -1.068413 1.252708 -1.303734 39 1 0 -2.801792 0.108832 -2.519676 40 1 0 -5.983361 -1.475476 0.925898 41 1 0 -5.196855 -0.267885 -3.124658 42 1 0 -3.555719 2.243184 2.321527 43 1 0 3.085088 -1.341515 3.196197 44 1 0 -2.716513 4.514518 -1.069090 45 1 0 5.073531 -0.764544 2.326812 46 1 0 3.139929 -0.270918 -1.478777 47 1 0 7.214228 -0.092712 1.338444 48 1 0 5.301361 0.407523 -2.486098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595125 4.267119 6.292462 0.000000 5 N 5.055907 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332811 8.712130 3.122986 4.815572 7 N 5.912196 4.734294 6.521271 2.772881 1.349577 8 N 7.136047 4.963741 6.344699 4.780258 2.187867 9 N 9.345860 12.855687 15.789341 9.556301 11.125819 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363680 2.390151 3.835067 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417631 2.906574 14 C 3.918418 4.078987 6.374928 2.818968 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302563 16 C 5.222126 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254754 9.968649 4.388115 5.657660 19 C 6.530298 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646683 21 C 5.937857 3.808902 6.070228 4.200050 1.340778 22 C 1.710429 6.002455 10.143825 5.124282 5.859804 23 C 7.489972 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636036 11.128797 5.189854 6.622874 25 C 7.053719 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708940 12.423354 6.535637 7.699197 27 C 4.973003 8.083987 11.083475 4.944732 6.771832 28 C 6.072587 9.988691 13.530157 7.465365 8.733262 29 C 6.289889 9.446858 12.305437 6.114146 7.924332 30 C 6.761257 10.325263 13.481429 7.288105 8.838267 31 C 8.185532 11.716894 14.742043 8.515703 10.081134 32 H 2.767225 2.329097 6.072288 3.303053 4.099015 33 H 3.256701 3.891590 7.434559 2.591228 2.072404 34 H 3.393035 2.308002 6.344582 3.353685 2.058709 35 H 4.383501 4.939818 6.928046 2.532643 5.191266 36 H 4.786751 3.886279 5.438058 3.107205 5.164711 37 H 3.830545 4.584622 7.059772 3.847752 5.932864 38 H 5.192016 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846037 40 H 6.933695 2.569917 2.608267 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843710 3.436318 6.098995 4.874897 2.130430 43 H 2.445228 6.812803 11.103296 6.168659 6.683600 44 H 7.988065 6.365397 7.067432 4.607547 3.129264 45 H 4.428414 8.666777 12.651791 7.013051 7.895161 46 H 4.905288 7.481573 10.171316 4.051971 6.173119 47 H 6.770903 10.836234 14.517113 8.492503 9.609341 48 H 7.114109 9.936762 12.434239 6.290375 8.272205 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738321 12.739442 0.000000 10 C 3.231798 2.969041 4.488290 10.393233 0.000000 11 C 2.494550 4.447271 5.930074 10.046718 1.559945 12 C 3.589144 2.425797 3.605261 10.456608 1.545803 13 C 4.670000 3.409156 4.386780 11.831905 1.533403 14 C 3.018414 5.376602 7.010246 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296378 4.661414 12.931007 2.574527 17 C 5.495852 3.687965 4.700328 12.223322 2.546930 18 C 1.376571 5.989047 7.757359 6.861708 4.436284 19 C 6.849445 5.215234 5.204199 14.225851 3.864169 20 C 6.830504 4.712960 5.236660 13.575011 3.842030 21 C 6.061163 2.196960 1.323656 12.320770 3.595122 22 C 2.314019 6.459328 7.932023 7.769448 4.804760 23 C 7.391513 5.363710 5.451028 14.495594 4.329254 24 C 2.453373 6.717382 8.618584 5.392281 5.550729 25 C 6.404675 1.322755 1.352588 11.785572 4.116896 26 C 3.743710 7.842102 9.627302 4.830638 6.819119 27 C 2.828656 6.601430 8.685007 4.831126 5.640407 28 C 4.877713 8.717934 10.571781 3.509255 7.924679 29 C 4.213765 7.615923 9.717715 3.509375 6.931874 30 C 5.070246 8.620721 10.617593 2.590961 7.978384 31 C 6.464513 9.759838 11.764034 1.162684 9.297855 32 H 3.327743 4.958996 6.082813 10.933894 2.142228 33 H 2.975688 2.731237 4.161858 9.485935 2.159913 34 H 4.070065 3.300896 3.916529 11.136665 2.193617 35 H 2.788830 5.287867 7.162273 9.302657 2.829141 36 H 4.056949 5.499278 6.959497 11.051016 2.764577 37 H 3.249713 6.381140 7.969548 10.118000 3.498893 38 H 3.790146 1.920709 4.050613 9.743706 1.932024 39 H 5.269199 3.536689 4.938845 11.522514 2.709380 40 H 7.581395 6.052061 5.759789 15.064890 4.726809 41 H 7.572044 5.288360 5.822235 13.983823 4.712078 42 H 6.412316 3.226026 2.152757 12.924695 4.004454 43 H 3.358086 7.318102 8.674024 7.740841 5.823870 44 H 7.107217 2.102387 2.149581 11.951703 4.950637 45 H 4.108536 8.202005 9.821719 5.631443 7.093165 46 H 2.446980 5.923030 8.084882 5.650215 4.884275 47 H 5.844445 9.635552 11.407860 3.492276 8.893192 48 H 4.842406 7.804197 9.969456 3.492706 7.274625 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400231 2.450323 4.831669 5.824793 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896383 2.530849 3.609935 6.111303 5.431821 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174065 6.526272 24 C 4.938688 5.581605 7.045898 5.325876 3.582591 25 C 5.634122 3.475067 4.213675 6.560685 6.142984 26 C 6.169149 6.679851 8.326086 6.620474 4.728341 27 C 5.219297 5.885508 7.081143 5.345109 4.121075 28 C 7.360712 7.820476 9.434405 7.690344 5.975668 29 C 6.581724 7.151302 8.351146 6.619087 5.506202 30 C 7.542751 8.031683 9.450558 7.694306 6.305570 31 C 8.916926 9.357423 10.751297 8.998535 7.715712 32 H 1.094319 2.812019 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829856 4.230701 3.125487 35 H 2.165422 4.185681 3.537451 1.091009 2.744144 36 H 2.170591 4.234878 2.691610 1.092990 3.440970 37 H 2.162925 4.699340 4.007920 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782054 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943982 40 H 5.144831 5.084998 3.426304 5.605988 6.464842 41 H 5.629557 5.707340 3.426366 5.391520 7.027252 42 H 5.086775 2.870215 3.920048 6.387470 5.616461 43 H 4.944738 5.449296 7.188717 5.797331 3.496120 44 H 6.481061 4.458075 5.010678 7.275382 6.979193 45 H 6.356940 6.818344 8.580507 6.945484 4.859429 46 H 4.566114 5.329010 6.253300 4.559589 3.714016 47 H 8.300354 8.701518 10.409944 8.675443 6.872128 48 H 7.044678 7.611781 8.613081 6.933241 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758262 1.391184 8.149427 2.424726 0.000000 21 C 3.746563 4.286142 6.827746 4.503046 4.967811 22 C 6.654628 7.289120 1.372965 8.007830 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797896 1.469648 9.267846 9.165727 25 C 4.878313 4.314084 7.253570 5.543564 5.039921 26 C 9.117091 9.143448 2.509658 10.483527 10.510184 27 C 8.136417 7.597800 2.481219 9.433198 8.964660 28 C 10.316840 10.141704 3.778426 11.674834 11.520456 29 C 9.457609 8.766799 3.760660 10.737436 10.123250 30 C 10.474947 9.978208 4.270776 11.795614 11.350217 31 C 11.821735 11.197373 5.699034 13.127687 12.559287 32 H 2.736694 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630454 5.466152 5.742717 34 H 2.891523 4.123422 4.789268 4.167404 5.117062 35 H 4.547008 3.839366 4.089927 5.565105 4.988115 36 H 3.345349 3.003216 5.342258 4.126974 3.842812 37 H 4.526215 4.631123 4.294150 5.487938 5.574457 38 H 4.015139 2.892895 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606639 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678404 4.781839 7.101115 4.363327 5.343294 43 H 7.573199 8.328463 2.219827 8.915726 9.582052 44 H 5.764073 4.861777 7.957790 6.324348 5.492401 45 H 9.227901 9.524055 2.744105 10.599301 10.867109 46 H 7.388467 6.654116 2.669064 8.637379 8.005671 47 H 11.240164 11.164329 4.653813 12.608150 12.542951 48 H 9.807966 8.861113 4.628225 11.031380 10.182073 21 22 23 24 25 21 C 0.000000 22 C 6.865745 0.000000 23 C 5.040143 8.845213 0.000000 24 C 7.831960 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590005 7.959530 0.000000 26 C 8.831337 3.022845 11.093191 1.402964 9.029149 27 C 8.055439 3.775694 9.774222 1.402382 7.837927 28 C 9.883800 4.406270 12.200366 2.424425 9.869607 29 C 9.194357 4.956927 11.009073 2.425332 8.787847 30 C 10.053234 5.215039 12.167425 2.801321 9.763661 31 C 11.286002 6.619654 13.438942 4.229598 10.848346 32 H 4.932056 4.210176 4.841778 5.685542 6.023791 33 H 3.200707 3.813807 6.125282 4.665767 3.870579 34 H 2.644134 4.597196 5.107104 6.059897 4.134403 35 H 6.395689 4.867238 5.722397 4.890385 6.516177 36 H 6.130335 5.780778 4.311371 6.390270 6.561046 37 H 6.992465 4.639012 5.928882 5.348564 7.579847 38 H 3.676108 5.656097 5.115234 5.628949 3.138568 39 H 4.673289 7.271874 3.372147 7.420735 4.257629 40 H 5.014885 8.509361 2.162193 9.983306 6.292922 41 H 5.752470 9.428397 2.144692 9.837589 5.504520 42 H 1.081204 6.933258 5.138549 8.219862 3.149161 43 H 7.602219 1.080621 9.816619 2.946991 8.460010 44 H 3.135160 8.472840 6.176517 8.523591 1.081474 45 H 8.938652 2.724623 11.328451 2.165072 9.361385 46 H 7.495587 4.041942 8.879665 2.146511 7.179605 47 H 10.709629 5.065159 13.184772 3.407462 10.753388 48 H 9.557990 5.899373 11.170693 3.408667 8.934379 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806898 6.137207 8.074164 7.516193 8.389081 33 H 5.701855 5.033381 6.817894 6.267634 7.067071 34 H 7.053691 6.561794 8.284133 7.868352 8.649499 35 H 6.246476 4.652207 7.182051 5.841641 7.013050 36 H 7.700600 6.336351 8.755511 7.577666 8.706248 37 H 6.539040 5.498964 7.627086 6.752600 7.724390 38 H 6.922287 5.333561 7.787583 6.409713 7.568150 39 H 8.795603 7.042559 9.686065 8.119213 9.389379 40 H 11.140714 10.255921 12.380696 11.587596 12.590592 41 H 11.208395 9.504682 12.145444 10.585501 11.866443 42 H 9.152755 8.599598 10.284840 9.794193 10.582137 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590753 8.255427 10.319888 9.086175 10.091725 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387766 3.255225 0.000000 34 H 10.014044 2.600323 1.779291 0.000000 35 H 8.253196 3.058780 4.263551 4.742530 0.000000 36 H 9.983771 2.497023 4.715378 4.521862 1.776177 37 H 9.030420 2.473889 4.856454 4.871170 1.774211 38 H 8.739448 4.031682 2.596256 3.461022 3.486425 39 H 10.539924 4.317402 4.524858 4.582934 3.537713 40 H 13.949317 4.492492 6.144176 4.647853 6.435117 41 H 13.012477 5.803939 6.595762 6.117197 5.550284 42 H 11.860697 4.892956 3.583633 2.543196 6.828783 43 H 6.630067 5.142330 4.653317 5.377850 5.923693 44 H 11.080772 6.955249 4.765036 5.186626 7.111201 45 H 4.579365 6.841125 5.852194 7.031679 6.730775 46 H 4.595074 5.568998 4.604087 6.095474 3.760320 47 H 2.674790 8.952426 7.677617 9.100699 8.212698 48 H 2.674674 8.044442 6.794740 8.420502 6.039850 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164097 4.705042 2.406569 0.000000 40 H 4.929334 6.131869 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394265 7.166112 4.506690 5.344260 4.655068 43 H 6.816027 5.599305 6.650634 8.332470 9.349276 44 H 7.244549 8.325996 3.662061 4.639131 7.108608 45 H 8.028985 6.785797 7.414421 9.288269 11.167939 46 H 5.482083 4.845248 4.479087 6.044149 9.511459 47 H 9.751583 8.559814 8.797352 10.735287 13.276242 48 H 7.808025 7.138921 6.533478 8.108725 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473607 7.597067 0.000000 44 H 5.766180 4.166474 9.281398 0.000000 45 H 11.638128 9.138403 2.245580 10.004270 0.000000 46 H 8.497700 8.099057 4.796307 7.574045 4.297090 47 H 13.190336 11.064114 4.696866 11.209032 2.451696 48 H 10.539282 10.243572 6.345035 9.119299 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633961345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2062. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000476 -0.000002862 -0.000001928 2 9 0.000000304 -0.000002240 -0.000000726 3 9 -0.000000146 0.000001188 -0.000000240 4 8 -0.000000149 0.000001362 0.000000610 5 7 -0.000000124 -0.000000945 0.000002698 6 7 0.000000133 -0.000000243 -0.000001336 7 7 -0.000000191 0.000000294 0.000003488 8 7 -0.000000178 -0.000001157 0.000004891 9 7 -0.000000312 0.000002445 0.000000030 10 6 0.000000034 0.000000126 -0.000000015 11 6 0.000000144 -0.000000462 -0.000001524 12 6 0.000000079 -0.000001287 0.000001202 13 6 -0.000000068 0.000000318 0.000000064 14 6 0.000000017 0.000000997 -0.000002679 15 6 0.000000165 -0.000000920 -0.000001504 16 6 0.000000129 -0.000000776 -0.000000429 17 6 -0.000000253 0.000001786 0.000000259 18 6 0.000000220 -0.000000966 -0.000001251 19 6 0.000000047 -0.000000559 -0.000000517 20 6 -0.000000241 0.000002091 0.000000237 21 6 0.000000019 -0.000001880 0.000003591 22 6 0.000000318 -0.000002635 -0.000001733 23 6 -0.000000071 0.000000901 -0.000000125 24 6 0.000000072 -0.000000329 -0.000001099 25 6 -0.000000212 0.000000120 0.000004684 26 6 0.000000239 -0.000001140 -0.000001171 27 6 -0.000000144 0.000001220 -0.000000630 28 6 0.000000028 -0.000000503 -0.000000749 29 6 -0.000000223 0.000001985 -0.000000435 30 6 -0.000000168 0.000001116 -0.000000527 31 6 -0.000000050 0.000001905 -0.000000304 32 1 0.000000252 -0.000001287 -0.000001975 33 1 0.000000115 -0.000001427 0.000001326 34 1 0.000000229 -0.000002383 0.000000767 35 1 -0.000000095 0.000001932 -0.000002250 36 1 -0.000000003 0.000001443 -0.000002703 37 1 0.000000140 0.000000687 -0.000003812 38 1 -0.000000274 0.000001409 0.000001707 39 1 -0.000000340 0.000002687 0.000000610 40 1 0.000000223 -0.000001463 -0.000000787 41 1 -0.000000399 0.000003222 0.000000487 42 1 0.000000159 -0.000002899 0.000003129 43 1 0.000000509 -0.000003498 -0.000001851 44 1 -0.000000439 0.000001035 0.000005640 45 1 0.000000335 -0.000002370 -0.000001434 46 1 -0.000000168 0.000001886 -0.000000608 47 1 0.000000204 -0.000001092 -0.000000951 48 1 -0.000000344 0.000003169 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001528 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 0.000000024 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 99 DE= -4.23D-11 DEPred=-1.75D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00174 0.00281 0.00310 0.00502 Eigenvalues --- 0.00536 0.01025 0.01223 0.01451 0.01506 Eigenvalues --- 0.01813 0.01874 0.01904 0.02002 0.02068 Eigenvalues --- 0.02099 0.02139 0.02165 0.02171 0.02181 Eigenvalues --- 0.02194 0.02209 0.02216 0.02230 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02324 0.02473 Eigenvalues --- 0.02520 0.02914 0.03433 0.03936 0.04647 Eigenvalues --- 0.04894 0.05082 0.05397 0.05603 0.05673 Eigenvalues --- 0.05757 0.05832 0.06023 0.06725 0.07135 Eigenvalues --- 0.07457 0.08418 0.08924 0.09313 0.12220 Eigenvalues --- 0.12930 0.14432 0.14506 0.15099 0.15403 Eigenvalues --- 0.15955 0.15977 0.16004 0.16007 0.16027 Eigenvalues --- 0.16044 0.16062 0.16241 0.16342 0.16796 Eigenvalues --- 0.18722 0.19081 0.20066 0.21308 0.21403 Eigenvalues --- 0.21963 0.22423 0.22714 0.23378 0.23457 Eigenvalues --- 0.24096 0.24399 0.24553 0.24774 0.24985 Eigenvalues --- 0.25169 0.25655 0.25986 0.26962 0.27454 Eigenvalues --- 0.27989 0.28682 0.30063 0.30438 0.31395 Eigenvalues --- 0.32860 0.33112 0.33949 0.34424 0.34457 Eigenvalues --- 0.34496 0.34608 0.34782 0.35140 0.35237 Eigenvalues --- 0.35370 0.35418 0.35441 0.35507 0.35590 Eigenvalues --- 0.35750 0.35819 0.35907 0.36104 0.36349 Eigenvalues --- 0.37480 0.41011 0.42016 0.42569 0.42964 Eigenvalues --- 0.43430 0.43832 0.44837 0.45542 0.46213 Eigenvalues --- 0.46326 0.46646 0.47363 0.47728 0.47840 Eigenvalues --- 0.48192 0.49542 0.49811 0.51784 0.52369 Eigenvalues --- 0.53433 0.54702 0.55699 0.57285 0.61228 Eigenvalues --- 0.64076 0.65032 1.27009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-8.12736210D-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: 0.60283 0.39717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 -0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 -0.00000 0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 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2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 -0.00000 0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 -0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 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D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-5.894140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699204 2.560508 2 9 0 -3.564198 -1.141134 1.726120 3 9 0 -6.997829 -1.095854 -1.446817 4 8 0 -0.865137 0.299099 -1.248625 5 7 0 -2.138678 2.031012 0.744897 6 7 0 1.551830 -1.018685 0.226077 7 7 0 -1.836901 2.740393 -0.362833 8 7 0 -3.519347 3.728121 0.763297 9 7 0 8.662030 0.908793 -1.677656 10 6 0 -1.555350 -0.206457 -0.134782 11 6 0 -0.883256 -1.559376 0.254227 12 6 0 -1.436218 0.798077 1.034075 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800262 -2.502911 -0.946773 15 6 0 0.480487 -1.380400 0.864379 16 6 0 -3.962136 -0.902167 0.458143 17 6 0 -3.507680 -0.230946 -1.770222 18 6 0 2.651606 -0.963629 1.052157 19 6 0 -5.296487 -1.126412 0.164187 20 6 0 -4.838474 -0.441991 -2.116401 21 6 0 -3.143240 2.630367 1.400120 22 6 0 2.402605 -1.301823 2.359313 23 6 0 -5.711753 -0.886717 -1.136783 24 6 0 3.948690 -0.565169 0.487652 25 6 0 -2.694755 3.745799 -0.308724 26 6 0 5.110002 -0.509814 1.272889 27 6 0 4.036720 -0.229539 -0.871126 28 6 0 6.322518 -0.131790 0.722082 29 6 0 5.244363 0.149971 -1.433817 30 6 0 6.396694 0.200983 -0.638264 31 6 0 7.645463 0.591194 -1.211226 32 1 0 -1.524014 -2.012518 1.016870 33 1 0 -0.379402 1.029941 1.189487 34 1 0 -1.852699 0.390280 1.955061 35 1 0 -0.145846 -2.084460 -1.712894 36 1 0 -1.791230 -2.664030 -1.378803 37 1 0 -0.399246 -3.470729 -0.634991 38 1 0 -1.068409 1.252699 -1.303741 39 1 0 -2.801790 0.108817 -2.519678 40 1 0 -5.983362 -1.475465 0.925906 41 1 0 -5.196853 -0.267900 -3.124658 42 1 0 -3.555717 2.243195 2.321512 43 1 0 3.085089 -1.341520 3.196200 44 1 0 -2.716504 4.514512 -1.069115 45 1 0 5.073551 -0.764634 2.326793 46 1 0 3.139906 -0.270834 -1.478752 47 1 0 7.214244 -0.092790 1.338424 48 1 0 5.301334 0.407617 -2.486075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055916 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122984 4.815567 7 N 5.912204 4.734294 6.521273 2.772881 1.349577 8 N 7.136056 4.963737 6.344696 4.780257 2.187867 9 N 9.345860 12.855681 15.789334 9.556291 11.125801 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653924 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254754 9.968648 4.388115 5.657659 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937866 3.808898 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124285 5.859811 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128795 5.189850 6.622869 25 C 7.053728 5.364572 6.576724 4.013808 2.088021 26 C 4.698072 8.708946 12.423358 6.535645 7.699217 27 C 4.973002 8.083975 11.083465 4.944711 6.771792 28 C 6.072588 9.988695 13.530159 7.465369 8.733275 29 C 6.289889 9.446846 12.305426 6.114125 7.924292 30 C 6.761257 10.325258 13.481424 7.288096 8.838253 31 C 8.185532 11.716888 14.742037 8.515693 10.081117 32 H 2.767224 2.329097 6.072287 3.303053 4.099014 33 H 3.256711 3.891589 7.434560 2.591227 2.072404 34 H 3.393043 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939818 6.928045 2.532643 5.191265 36 H 4.786748 3.886280 5.438058 3.107206 5.164712 37 H 3.830537 4.584624 7.059772 3.847753 5.932864 38 H 5.192022 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843720 3.436313 6.098991 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168662 6.683607 44 H 7.988074 6.365395 7.067433 4.607547 3.129264 45 H 4.428415 8.666791 12.651800 7.013070 7.895206 46 H 4.905287 7.481553 10.171300 4.051932 6.173052 47 H 6.770905 10.836242 14.517118 8.492514 9.609369 48 H 7.114108 9.936744 12.434223 6.290344 8.272145 6 7 8 9 10 6 N 0.000000 7 N 5.095192 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608831 10.738299 12.739420 0.000000 10 C 3.231795 2.969041 4.488289 10.393224 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589139 2.425797 3.605261 10.456594 1.545803 13 C 4.669998 3.409157 4.386777 11.831897 1.533403 14 C 3.018416 5.376602 7.010245 10.085082 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661410 12.931000 2.574527 17 C 5.495851 3.687967 4.700326 12.223314 2.546930 18 C 1.376571 5.989046 7.757359 6.861708 4.436284 19 C 6.849444 5.215235 5.204195 14.225844 3.864169 20 C 6.830502 4.712962 5.236658 13.575003 3.842030 21 C 6.061158 2.196960 1.323656 12.320751 3.595120 22 C 2.314018 6.459334 7.932031 7.769449 4.804763 23 C 7.391511 5.363712 5.451025 14.495587 4.329254 24 C 2.453373 6.717375 8.618579 5.392281 5.550726 25 C 6.404670 1.322755 1.352588 11.785548 4.116895 26 C 3.743709 7.842123 9.627328 4.830638 6.819127 27 C 2.828655 6.601385 8.684962 4.831126 5.640389 28 C 4.877712 8.717947 10.571799 3.509255 7.924683 29 C 4.213764 7.615877 9.717668 3.509376 6.931856 30 C 5.070245 8.620704 10.617577 2.590961 7.978377 31 C 6.464512 9.759818 11.764015 1.162684 9.297847 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975682 2.731236 4.161859 9.485920 2.159913 34 H 4.070060 3.300896 3.916529 11.136652 2.193617 35 H 2.788832 5.287868 7.162271 9.302660 2.829140 36 H 4.056950 5.499279 6.959495 11.051019 2.764578 37 H 3.249716 6.381141 7.969547 10.118008 3.498893 38 H 3.790142 1.920709 4.050612 9.743691 1.932024 39 H 5.269197 3.536691 4.938843 11.522505 2.709380 40 H 7.581393 6.052062 5.759784 15.064884 4.726809 41 H 7.572042 5.288364 5.822234 13.983814 4.712078 42 H 6.412312 3.226026 2.152757 12.924678 4.004452 43 H 3.358086 7.318109 8.674034 7.740843 5.823873 44 H 7.107212 2.102387 2.149581 11.951677 4.950637 45 H 4.108536 8.202051 9.821775 5.631443 7.093183 46 H 2.446979 5.922953 8.084806 5.650215 4.884243 47 H 5.844445 9.635581 11.407897 3.492276 8.893202 48 H 4.842405 7.804127 9.969382 3.492706 7.274599 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174064 6.526271 24 C 4.938687 5.581600 7.045896 5.325877 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679866 8.326092 6.620465 4.728341 27 C 5.219296 5.885477 7.081129 5.345123 4.121074 28 C 7.360711 7.820485 9.434408 7.690337 5.975667 29 C 6.581722 7.151272 8.351131 6.619100 5.506201 30 C 7.542749 8.031672 9.450552 7.694309 6.305569 31 C 8.916925 9.357410 10.751290 8.998538 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605988 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616460 43 H 4.944738 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818378 8.580521 6.945467 4.859429 46 H 4.566113 5.328957 6.253275 4.559615 3.714015 47 H 8.300353 8.701538 10.409952 8.675431 6.872128 48 H 7.044677 7.611736 8.613059 6.933260 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286140 6.827746 4.503043 4.967809 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797894 1.469648 9.267844 9.165725 25 C 4.878311 4.314084 7.253570 5.543563 5.039921 26 C 9.117096 9.143453 2.509658 10.483532 10.510189 27 C 8.136405 7.597786 2.481219 9.433187 8.964648 28 C 10.316843 10.141706 3.778426 11.674837 11.520458 29 C 9.457596 8.766785 3.760660 10.737425 10.123237 30 C 10.474941 9.978201 4.270776 11.795609 11.350211 31 C 11.821729 11.197365 5.699034 13.127681 12.559279 32 H 2.736694 3.857047 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891523 4.123423 4.789266 4.167404 5.117063 35 H 4.547008 3.839365 4.089927 5.565105 4.988114 36 H 3.345350 3.003216 5.342258 4.126974 3.842812 37 H 4.526216 4.631123 4.294149 5.487939 5.574457 38 H 4.015139 2.892897 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781837 7.101115 4.363322 5.343291 43 H 7.573201 8.328465 2.219827 8.915728 9.582053 44 H 5.764071 4.861777 7.957790 6.324347 5.492402 45 H 9.227914 9.524068 2.744105 10.599313 10.867120 46 H 7.388447 6.654092 2.669063 8.637360 8.005651 47 H 11.240171 11.164337 4.653813 12.608156 12.542957 48 H 9.807947 8.861091 4.628225 11.031362 10.182053 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831955 2.536957 9.801344 0.000000 25 C 2.089372 7.653756 5.590005 7.959524 0.000000 26 C 8.831361 3.022846 11.093195 1.402964 9.029173 27 C 8.055398 3.775693 9.774210 1.402382 7.837880 28 C 9.883816 4.406271 12.200368 2.424425 9.869624 29 C 9.194315 4.956927 11.009061 2.425332 8.787798 30 C 10.053221 5.215040 12.167420 2.801321 9.763644 31 C 11.285985 6.619655 13.438936 4.229598 10.848325 32 H 4.932053 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813814 6.125282 4.665761 3.870579 34 H 2.644134 4.597200 5.107105 6.059892 4.134403 35 H 6.395688 4.867236 5.722396 4.890386 6.516176 36 H 6.130333 5.780776 4.311371 6.390270 6.561046 37 H 6.992464 4.639006 5.928882 5.348566 7.579847 38 H 3.676107 5.656101 5.115235 5.628944 3.138568 39 H 4.673288 7.271876 3.372147 7.420733 4.257629 40 H 5.014881 8.509362 2.162193 9.983304 6.292920 41 H 5.752469 9.428398 2.144692 9.837587 5.504522 42 H 1.081204 6.933266 5.138545 8.219858 3.149161 43 H 7.602228 1.080621 9.816620 2.946992 8.460018 44 H 3.135160 8.472847 6.176517 8.523585 1.081474 45 H 8.938702 2.724625 11.328461 2.165072 9.361438 46 H 7.495518 4.041941 8.879647 2.146511 7.179525 47 H 10.709662 5.065160 13.184778 3.407462 10.753423 48 H 9.557927 5.899373 11.170675 3.408667 8.934302 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701873 5.033344 6.817904 6.267599 7.067058 34 H 7.053704 6.561766 8.284140 7.868325 8.649489 35 H 6.246467 4.652222 7.182045 5.841654 7.013053 36 H 7.700593 6.336362 8.755505 7.577677 8.706250 37 H 6.539025 5.498988 7.627075 6.752623 7.724395 38 H 6.922300 5.333528 7.787591 6.409681 7.568138 39 H 8.795608 7.042544 9.686067 8.119197 9.389372 40 H 11.140719 10.255911 12.380699 11.587585 12.590587 41 H 11.208399 9.504670 12.145446 10.585488 11.866437 42 H 9.152778 8.599561 10.284856 9.794155 10.582125 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590779 8.255377 10.319905 9.086122 10.091706 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387752 3.255225 0.000000 34 H 10.014032 2.600322 1.779291 0.000000 35 H 8.253199 3.058780 4.263550 4.742529 0.000000 36 H 9.983774 2.497023 4.715378 4.521862 1.776177 37 H 9.030427 2.473889 4.856454 4.871169 1.774211 38 H 8.739434 4.031682 2.596255 3.461022 3.486425 39 H 10.539916 4.317401 4.524858 4.582935 3.537712 40 H 13.949311 4.492492 6.144176 4.647853 6.435117 41 H 13.012469 5.803938 6.595762 6.117198 5.550283 42 H 11.860682 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653324 5.377854 5.923691 44 H 11.080748 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852235 7.031710 6.730758 46 H 4.595074 5.568999 4.604025 6.095429 3.760350 47 H 2.674790 8.952425 7.677640 9.100718 8.212686 48 H 2.674674 8.044443 6.794689 8.420463 6.039871 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929334 6.131870 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344258 4.655063 43 H 6.816024 5.599300 6.650638 8.332472 9.349278 44 H 7.244549 8.325996 3.662061 4.639133 7.108606 45 H 8.028970 6.785766 7.414450 9.288282 11.167949 46 H 5.482105 4.845292 4.479028 6.044122 9.511442 47 H 9.751572 8.559794 8.797370 10.735294 13.276248 48 H 7.808043 7.138956 6.533429 8.108701 11.938676 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473609 7.597076 0.000000 44 H 5.766182 4.166474 9.281406 0.000000 45 H 11.638138 9.138453 2.245583 10.004325 0.000000 46 H 8.497681 8.098994 4.796306 7.573961 4.297090 47 H 13.190341 11.064147 4.696869 11.209069 2.451696 48 H 10.539263 10.243514 6.345035 9.119216 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637200891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000277 -0.000002946 -0.000001946 2 9 0.000000281 -0.000002229 -0.000000737 3 9 -0.000000199 0.000001176 -0.000000248 4 8 -0.000000196 0.000001369 0.000000591 5 7 -0.000000074 -0.000000957 0.000002717 6 7 -0.000000134 -0.000000260 -0.000001060 7 7 -0.000000247 0.000000272 0.000003526 8 7 -0.000000183 -0.000001093 0.000004879 9 7 -0.000000245 0.000002462 -0.000000005 10 6 -0.000000069 -0.000000021 0.000000112 11 6 0.000000190 -0.000000356 -0.000001421 12 6 0.000000125 -0.000001352 0.000001219 13 6 -0.000000099 0.000000331 -0.000000079 14 6 0.000000045 0.000001050 -0.000002646 15 6 0.000000384 -0.000000928 -0.000001729 16 6 0.000000225 -0.000000753 -0.000000498 17 6 -0.000000131 0.000001773 0.000000448 18 6 0.000000192 -0.000000996 -0.000001720 19 6 0.000000091 -0.000000572 -0.000000415 20 6 -0.000000209 0.000002118 0.000000185 21 6 0.000000052 -0.000001909 0.000003555 22 6 0.000000428 -0.000002568 -0.000001588 23 6 -0.000000095 0.000000911 -0.000000149 24 6 0.000000107 -0.000000306 -0.000001117 25 6 -0.000000233 0.000000154 0.000004686 26 6 0.000000200 -0.000001143 -0.000001147 27 6 -0.000000086 0.000001229 -0.000000651 28 6 0.000000133 -0.000000406 -0.000000932 29 6 -0.000000186 0.000001933 -0.000000356 30 6 -0.000000063 0.000001132 -0.000000541 31 6 -0.000000361 0.000001815 -0.000000143 32 1 0.000000288 -0.000001271 -0.000002039 33 1 0.000000048 -0.000001398 0.000001344 34 1 0.000000244 -0.000002352 0.000000771 35 1 -0.000000112 0.000001904 -0.000002255 36 1 -0.000000001 0.000001437 -0.000002714 37 1 0.000000131 0.000000683 -0.000003831 38 1 -0.000000245 0.000001398 0.000001663 39 1 -0.000000371 0.000002685 0.000000602 40 1 0.000000197 -0.000001474 -0.000000793 41 1 -0.000000413 0.000003226 0.000000471 42 1 0.000000160 -0.000002897 0.000003128 43 1 0.000000592 -0.000003487 -0.000001719 44 1 -0.000000439 0.000001042 0.000005637 45 1 0.000000343 -0.000002349 -0.000001402 46 1 -0.000000154 0.000001854 -0.000000604 47 1 0.000000167 -0.000001077 -0.000000932 48 1 -0.000000359 0.000003142 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000043 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 100 DE= 3.05D-11 DEPred=-5.89D-12 R=-5.17D+00 Trust test=-5.17D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 ITU= 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00062 0.00169 0.00282 0.00310 0.00499 Eigenvalues --- 0.00537 0.01024 0.01223 0.01458 0.01511 Eigenvalues --- 0.01813 0.01874 0.01903 0.02004 0.02068 Eigenvalues --- 0.02099 0.02138 0.02165 0.02171 0.02182 Eigenvalues --- 0.02193 0.02208 0.02217 0.02231 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02325 0.02473 Eigenvalues --- 0.02520 0.02913 0.03438 0.03940 0.04579 Eigenvalues --- 0.04894 0.05080 0.05398 0.05603 0.05673 Eigenvalues --- 0.05767 0.05829 0.06029 0.06727 0.07135 Eigenvalues --- 0.07471 0.08423 0.08927 0.09314 0.12200 Eigenvalues --- 0.12907 0.14433 0.14487 0.15119 0.15402 Eigenvalues --- 0.15954 0.15972 0.16004 0.16008 0.16027 Eigenvalues --- 0.16045 0.16061 0.16236 0.16337 0.16796 Eigenvalues --- 0.18725 0.19128 0.20106 0.21321 0.21404 Eigenvalues --- 0.21963 0.22423 0.22718 0.23372 0.23458 Eigenvalues --- 0.24098 0.24398 0.24586 0.24779 0.24984 Eigenvalues --- 0.25170 0.25665 0.25992 0.26966 0.27462 Eigenvalues --- 0.27966 0.28699 0.30067 0.30438 0.31414 Eigenvalues --- 0.32851 0.33098 0.33955 0.34424 0.34456 Eigenvalues --- 0.34496 0.34613 0.34779 0.35141 0.35236 Eigenvalues --- 0.35375 0.35419 0.35441 0.35507 0.35590 Eigenvalues --- 0.35757 0.35819 0.35911 0.36125 0.36379 Eigenvalues --- 0.37484 0.40992 0.42015 0.42570 0.42958 Eigenvalues --- 0.43438 0.43801 0.44837 0.45547 0.46208 Eigenvalues --- 0.46340 0.46648 0.47360 0.47734 0.47841 Eigenvalues --- 0.48230 0.49543 0.49852 0.51823 0.52369 Eigenvalues --- 0.53426 0.54710 0.55703 0.57286 0.61223 Eigenvalues --- 0.64087 0.65000 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.65708982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27989 0.72011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.400785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560508 2 9 0 -3.564200 -1.141147 1.726113 3 9 0 -6.997825 -1.095858 -1.446831 4 8 0 -0.865137 0.299113 -1.248617 5 7 0 -2.138689 2.031011 0.744911 6 7 0 1.551832 -1.018683 0.226073 7 7 0 -1.836911 2.740399 -0.362814 8 7 0 -3.519365 3.728114 0.763316 9 7 0 8.662042 0.908759 -1.677665 10 6 0 -1.555352 -0.206452 -0.134778 11 6 0 -0.883253 -1.559371 0.254225 12 6 0 -1.436226 0.798076 1.034084 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800257 -2.502901 -0.946780 15 6 0 0.480489 -1.380393 0.864376 16 6 0 -3.962136 -0.902173 0.458136 17 6 0 -3.507678 -0.230936 -1.770222 18 6 0 2.651608 -0.963622 1.052154 19 6 0 -5.296486 -1.126421 0.164177 20 6 0 -4.838470 -0.441983 -2.116406 21 6 0 -3.143255 2.630358 1.400135 22 6 0 2.402605 -1.301808 2.359312 23 6 0 -5.711750 -0.886718 -1.136793 24 6 0 3.948693 -0.565168 0.487648 25 6 0 -2.694769 3.745801 -0.308702 26 6 0 5.109999 -0.509781 1.272893 27 6 0 4.036733 -0.229578 -0.871139 28 6 0 6.322517 -0.131766 0.722085 29 6 0 5.244377 0.149923 -1.433831 30 6 0 6.396701 0.200967 -0.638270 31 6 0 7.645473 0.591168 -1.211234 32 1 0 -1.524011 -2.012517 1.016866 33 1 0 -0.379411 1.029943 1.189500 34 1 0 -1.852708 0.390273 1.955067 35 1 0 -0.145843 -2.084445 -1.712899 36 1 0 -1.791226 -2.664020 -1.378809 37 1 0 -0.399239 -3.470718 -0.635002 38 1 0 -1.068412 1.252712 -1.303729 39 1 0 -2.801787 0.108834 -2.519676 40 1 0 -5.983361 -1.475481 0.925891 41 1 0 -5.196848 -0.267887 -3.124663 42 1 0 -3.555733 2.243179 2.321523 43 1 0 3.085089 -1.341502 3.196200 44 1 0 -2.716519 4.514518 -1.069088 45 1 0 5.073539 -0.764566 2.326805 46 1 0 3.139924 -0.270897 -1.478771 47 1 0 7.214237 -0.092740 1.338434 48 1 0 5.301356 0.407538 -2.486097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055904 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122985 4.815577 7 N 5.912191 4.734295 6.521272 2.772882 1.349577 8 N 7.136044 4.963738 6.344694 4.780257 2.187867 9 N 9.345860 12.855692 15.789338 9.556301 11.125831 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653913 2.961041 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918419 4.078983 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388113 5.657665 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937855 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124279 5.859806 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636040 11.128796 5.189852 6.622882 25 C 7.053715 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708947 12.423356 6.535638 7.699212 27 C 4.973003 8.083987 11.083471 4.944727 6.771833 28 C 6.072587 9.988698 13.530158 7.465366 8.733277 29 C 6.289889 9.446859 12.305432 6.114141 7.924335 30 C 6.761257 10.325267 13.481426 7.288103 8.838277 31 C 8.185532 11.716898 14.742040 8.515702 10.081145 32 H 2.767225 2.329096 6.072290 3.303053 4.099013 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939815 6.928040 2.532644 5.191266 36 H 4.786752 3.886273 5.438054 3.107209 5.164711 37 H 3.830546 4.584620 7.059771 3.847754 5.932864 38 H 5.192011 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837285 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436314 6.098988 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168655 6.683601 44 H 7.988060 6.365396 7.067432 4.607548 3.129264 45 H 4.428414 8.666786 12.651795 7.013054 7.895181 46 H 4.905288 7.481570 10.171309 4.051962 6.173112 47 H 6.770904 10.836243 14.517115 8.492506 9.609361 48 H 7.114109 9.936761 12.434232 6.290369 8.272204 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608832 10.738331 12.739459 0.000000 10 C 3.231799 2.969042 4.488288 10.393235 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589149 2.425797 3.605261 10.456617 1.545803 13 C 4.670000 3.409157 4.386776 11.831905 1.533403 14 C 3.018412 5.376603 7.010244 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296379 4.661410 12.931009 2.574527 17 C 5.495851 3.687966 4.700323 12.223320 2.546930 18 C 1.376571 5.989049 7.757365 6.861708 4.436285 19 C 6.849446 5.215235 5.204195 14.225851 3.864169 20 C 6.830502 4.712961 5.236655 13.575008 3.842030 21 C 6.061169 2.196960 1.323656 12.320787 3.595120 22 C 2.314019 6.459327 7.932026 7.769449 4.804760 23 C 7.391512 5.363712 5.451023 14.495592 4.329254 24 C 2.453373 6.717387 8.618594 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785585 4.116895 26 C 3.743710 7.842115 9.627322 4.830638 6.819123 27 C 2.828655 6.601428 8.685009 4.831126 5.640405 28 C 4.877713 8.717947 10.571802 3.509255 7.924683 29 C 4.213764 7.615923 9.717720 3.509376 6.931873 30 C 5.070246 8.620729 10.617607 2.590961 7.978386 31 C 6.464513 9.759848 11.764051 1.162684 9.297856 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975695 2.731236 4.161859 9.485947 2.159913 34 H 4.070070 3.300896 3.916529 11.136675 2.193617 35 H 2.788828 5.287869 7.162271 9.302653 2.829140 36 H 4.056947 5.499281 6.959494 11.051012 2.764578 37 H 3.249708 6.381142 7.969546 10.117993 3.498893 38 H 3.790146 1.920709 4.050613 9.743708 1.932024 39 H 5.269197 3.536690 4.938840 11.522510 2.709380 40 H 7.581395 6.052062 5.759784 15.064891 4.726809 41 H 7.572042 5.288362 5.822230 13.983817 4.712078 42 H 6.412323 3.226026 2.152757 12.924713 4.004452 43 H 3.358086 7.318100 8.674027 7.740842 5.823869 44 H 7.107221 2.102387 2.149581 11.951716 4.950637 45 H 4.108536 8.202022 9.821745 5.631443 7.093171 46 H 2.446980 5.923019 8.084874 5.650215 4.884269 47 H 5.844445 9.635570 11.407887 3.492276 8.893198 48 H 4.842406 7.804193 9.969455 3.492706 7.274622 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581611 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679863 8.326089 6.620468 4.728341 27 C 5.219296 5.885510 7.081140 5.345109 4.121075 28 C 7.360711 7.820488 9.434408 7.690338 5.975667 29 C 6.581723 7.151305 8.351143 6.619086 5.506202 30 C 7.542750 8.031691 9.450558 7.694302 6.305570 31 C 8.916926 9.357431 10.751297 8.998531 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185682 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387466 5.616462 43 H 4.944738 5.449296 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818359 8.580512 6.945477 4.859429 46 H 4.566114 5.329005 6.253294 4.559592 3.714016 47 H 8.300353 8.701534 10.409949 8.675436 6.872127 48 H 7.044678 7.611781 8.613077 6.933241 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286138 6.827753 4.503042 4.967806 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918060 7.797895 1.469647 9.267847 9.165725 25 C 4.878312 4.314082 7.253574 5.543563 5.039919 26 C 9.117096 9.143449 2.509658 10.483531 10.510185 27 C 8.136416 7.597794 2.481219 9.433196 8.964655 28 C 10.316845 10.141704 3.778426 11.674837 11.520456 29 C 9.457607 8.766794 3.760660 10.737434 10.123245 30 C 10.474948 9.978205 4.270776 11.795614 11.350214 31 C 11.821737 11.197370 5.699034 13.127688 12.559283 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988111 36 H 3.345344 3.003217 5.342256 4.126969 3.842812 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781834 7.101123 4.363321 5.343288 43 H 7.573202 8.328462 2.219827 8.915729 9.582052 44 H 5.764072 4.861775 7.957793 6.324347 5.492400 45 H 9.227908 9.524058 2.744105 10.599308 10.867112 46 H 7.388463 6.654108 2.669064 8.637373 8.005662 47 H 11.240170 11.164331 4.653813 12.608155 12.542952 48 H 9.807963 8.861106 4.628225 11.031375 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831970 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959537 0.000000 26 C 8.831356 3.022845 11.093192 1.402964 9.029165 27 C 8.055442 3.775694 9.774217 1.402382 7.837926 28 C 9.883821 4.406270 12.200367 2.424425 9.869625 29 C 9.194362 4.956927 11.009068 2.425332 8.787849 30 C 10.053248 5.215039 12.167423 2.801321 9.763672 31 C 11.286018 6.619654 13.438940 4.229598 10.848359 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665775 3.870579 34 H 2.644133 4.597199 5.107104 6.059905 4.134403 35 H 6.395688 4.867238 5.722392 4.890382 6.516177 36 H 6.130331 5.780778 4.311367 6.390267 6.561047 37 H 6.992463 4.639010 5.928881 5.348559 7.579847 38 H 3.676107 5.656094 5.115235 5.628949 3.138568 39 H 4.673286 7.271873 3.372147 7.420732 4.257627 40 H 5.014881 8.509365 2.162193 9.983308 6.292921 41 H 5.752466 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933264 5.138542 8.219874 3.149161 43 H 7.602223 1.080621 9.816621 2.946991 8.460009 44 H 3.135160 8.472840 6.176516 8.523597 1.081474 45 H 8.938676 2.724623 11.328455 2.165072 9.361406 46 H 7.495580 4.041942 8.879658 2.146511 7.179594 47 H 10.709655 5.065159 13.184775 3.407462 10.753411 48 H 9.557990 5.899373 11.170686 3.408667 8.934376 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701870 5.033383 6.817908 6.267638 7.067081 34 H 7.053704 6.561796 8.284145 7.868355 8.649508 35 H 6.246471 4.652207 7.182046 5.841640 7.013047 36 H 7.700596 6.336350 8.755506 7.577665 8.706245 37 H 6.539030 5.498963 7.627076 6.752598 7.724383 38 H 6.922291 5.333556 7.787588 6.409709 7.568151 39 H 8.795602 7.042553 9.686064 8.119206 9.389375 40 H 11.140719 10.255919 12.380701 11.587595 12.590593 41 H 11.208394 9.504675 12.145442 10.585493 11.866439 42 H 9.152776 8.599602 10.284862 9.794200 10.582153 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590769 8.255425 10.319905 9.086176 10.091735 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387777 3.255223 0.000000 34 H 10.014053 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030413 2.473889 4.856455 4.871169 1.774211 38 H 8.739450 4.031682 2.596255 3.461022 3.486427 39 H 10.539920 4.317404 4.524858 4.582934 3.537711 40 H 13.949318 4.492493 6.144177 4.647853 6.435112 41 H 13.012471 5.803941 6.595762 6.117197 5.550280 42 H 11.860714 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653317 5.377853 5.923693 44 H 11.080784 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841124 5.852212 7.031695 6.730768 46 H 4.595074 5.568998 4.604082 6.095471 3.760324 47 H 2.674790 8.952425 7.677635 9.100715 8.212691 48 H 2.674674 8.044442 6.794741 8.420503 6.039851 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344256 4.655062 43 H 6.816026 5.599305 6.650630 8.332468 9.349281 44 H 7.244551 8.325997 3.662062 4.639130 7.108607 45 H 8.028979 6.785783 7.414428 9.288271 11.167946 46 H 5.482086 4.845253 4.479075 6.044139 9.511454 47 H 9.751577 8.559801 8.797359 10.735287 13.276248 48 H 7.808026 7.138922 6.533472 8.108717 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766179 4.166474 9.281397 0.000000 45 H 11.638129 9.138430 2.245581 10.004291 0.000000 46 H 8.497691 8.099052 4.796306 7.574033 4.297090 47 H 13.190335 11.064142 4.696867 11.209055 2.451696 48 H 10.539272 10.243574 6.345035 9.119294 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633799580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2802 2578. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000516 -0.000002871 -0.000001952 2 9 0.000000298 -0.000002224 -0.000000716 3 9 -0.000000084 0.000001192 -0.000000219 4 8 -0.000000228 0.000001346 0.000000544 5 7 0.000000037 -0.000001042 0.000002662 6 7 0.000000159 -0.000000079 -0.000001350 7 7 -0.000000266 0.000000257 0.000003559 8 7 -0.000000148 -0.000001059 0.000004812 9 7 -0.000000271 0.000002468 0.000000007 10 6 0.000000026 0.000000054 0.000000074 11 6 0.000000097 -0.000000364 -0.000001615 12 6 0.000000032 -0.000001249 0.000001233 13 6 -0.000000001 0.000000323 0.000000006 14 6 0.000000028 0.000000994 -0.000002654 15 6 0.000000119 -0.000001081 -0.000001449 16 6 0.000000077 -0.000000823 -0.000000378 17 6 -0.000000255 0.000001784 0.000000252 18 6 0.000000227 -0.000001138 -0.000001171 19 6 0.000000094 -0.000000541 -0.000000507 20 6 -0.000000260 0.000002086 0.000000254 21 6 0.000000033 -0.000001848 0.000003522 22 6 0.000000355 -0.000002572 -0.000001726 23 6 -0.000000107 0.000000919 -0.000000164 24 6 0.000000096 -0.000000329 -0.000001046 25 6 -0.000000293 0.000000149 0.000004748 26 6 0.000000245 -0.000001149 -0.000001146 27 6 -0.000000104 0.000001251 -0.000000717 28 6 0.000000094 -0.000000445 -0.000000903 29 6 -0.000000152 0.000001975 -0.000000402 30 6 -0.000000083 0.000001125 -0.000000491 31 6 -0.000000262 0.000001832 -0.000000191 32 1 0.000000250 -0.000001282 -0.000001991 33 1 0.000000092 -0.000001414 0.000001332 34 1 0.000000225 -0.000002396 0.000000820 35 1 -0.000000084 0.000001947 -0.000002267 36 1 -0.000000023 0.000001445 -0.000002708 37 1 0.000000140 0.000000678 -0.000003810 38 1 -0.000000251 0.000001400 0.000001678 39 1 -0.000000325 0.000002689 0.000000596 40 1 0.000000219 -0.000001463 -0.000000797 41 1 -0.000000390 0.000003223 0.000000489 42 1 0.000000145 -0.000002914 0.000003165 43 1 0.000000467 -0.000003473 -0.000001889 44 1 -0.000000441 0.000001028 0.000005644 45 1 0.000000347 -0.000002374 -0.000001446 46 1 -0.000000195 0.000001887 -0.000000618 47 1 0.000000169 -0.000001102 -0.000000956 48 1 -0.000000363 0.000003179 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000024 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 101 DE= -2.73D-12 DEPred=-1.40D-11 R= 1.95D-01 Trust test= 1.95D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 Eigenvalues --- 0.00062 0.00176 0.00278 0.00310 0.00499 Eigenvalues --- 0.00537 0.01029 0.01224 0.01450 0.01508 Eigenvalues --- 0.01812 0.01868 0.01899 0.02002 0.02067 Eigenvalues --- 0.02099 0.02139 0.02164 0.02171 0.02181 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02324 0.02473 Eigenvalues --- 0.02520 0.02917 0.03433 0.03932 0.04677 Eigenvalues --- 0.04899 0.05084 0.05384 0.05601 0.05672 Eigenvalues --- 0.05761 0.05843 0.06027 0.06718 0.07137 Eigenvalues --- 0.07429 0.08427 0.08933 0.09301 0.12187 Eigenvalues --- 0.12912 0.14453 0.14479 0.14971 0.15406 Eigenvalues --- 0.15955 0.15976 0.16004 0.16009 0.16029 Eigenvalues --- 0.16043 0.16053 0.16250 0.16345 0.16779 Eigenvalues --- 0.18721 0.19024 0.20131 0.21281 0.21354 Eigenvalues --- 0.21957 0.22405 0.22726 0.23403 0.23487 Eigenvalues --- 0.24092 0.24431 0.24547 0.24781 0.24984 Eigenvalues --- 0.25164 0.25673 0.25986 0.26954 0.27457 Eigenvalues --- 0.27999 0.28675 0.30090 0.30435 0.31388 Eigenvalues --- 0.32850 0.33157 0.33962 0.34430 0.34457 Eigenvalues --- 0.34501 0.34616 0.34786 0.35137 0.35235 Eigenvalues --- 0.35369 0.35419 0.35441 0.35512 0.35592 Eigenvalues --- 0.35756 0.35808 0.35894 0.36115 0.36349 Eigenvalues --- 0.37489 0.40980 0.42011 0.42555 0.42993 Eigenvalues --- 0.43451 0.43749 0.44936 0.45554 0.46260 Eigenvalues --- 0.46353 0.46650 0.47388 0.47736 0.47924 Eigenvalues --- 0.48199 0.49608 0.49826 0.51735 0.52357 Eigenvalues --- 0.53462 0.54712 0.55714 0.57299 0.61212 Eigenvalues --- 0.64078 0.65036 1.27107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.06545961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60241 0.39759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 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1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 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1.92677 A55 2.14387 0.00000 -0.00000 0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 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0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24384 0.00000 0.00000 0.00000 0.00000 1.24384 D32 -2.99117 0.00000 0.00000 0.00000 0.00000 -2.99117 D33 -2.99539 0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 0.00000 0.00000 -2.94272 D38 -0.89455 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 -0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 -0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 -0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 -0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 -0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 -0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 -0.00000 0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 0.00000 2.15880 D54 1.12699 0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00000 0.00000 0.00000 1.91645 D64 -1.25246 0.00000 0.00000 0.00000 0.00001 -1.25246 D65 -2.18635 0.00000 0.00000 0.00000 0.00000 -2.18634 D66 0.92793 0.00000 0.00000 0.00000 0.00001 0.92794 D67 -0.12142 0.00000 0.00000 0.00000 0.00000 -0.12142 D68 2.99285 0.00000 0.00000 0.00000 0.00001 2.99286 D69 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D89 -3.12425 0.00000 0.00001 -0.00000 0.00001 -3.12424 D90 0.01752 0.00000 0.00001 -0.00000 0.00001 0.01753 D91 0.01572 0.00000 0.00001 -0.00000 0.00001 0.01573 D92 -3.12569 0.00000 0.00001 -0.00000 0.00001 -3.12568 D93 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 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 0.000010 0.000004 NO Predicted change in Energy=-3.994805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560508 2 9 0 -3.564199 -1.141141 1.726116 3 9 0 -6.997827 -1.095855 -1.446824 4 8 0 -0.865137 0.299106 -1.248621 5 7 0 -2.138684 2.031011 0.744905 6 7 0 1.551831 -1.018685 0.226074 7 7 0 -1.836906 2.740396 -0.362823 8 7 0 -3.519355 3.728118 0.763308 9 7 0 8.662036 0.908776 -1.677660 10 6 0 -1.555351 -0.206455 -0.134780 11 6 0 -0.883255 -1.559374 0.254226 12 6 0 -1.436222 0.798076 1.034080 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502906 -0.946777 15 6 0 0.480488 -1.380398 0.864377 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507679 -0.230940 -1.770222 18 6 0 2.651606 -0.963626 1.052155 19 6 0 -5.296487 -1.126416 0.164182 20 6 0 -4.838472 -0.441986 -2.116404 21 6 0 -3.143246 2.630363 1.400129 22 6 0 2.402605 -1.301816 2.359312 23 6 0 -5.711752 -0.886717 -1.136788 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694762 3.745800 -0.308712 26 6 0 5.109999 -0.509794 1.272892 27 6 0 4.036727 -0.229562 -0.871134 28 6 0 6.322517 -0.131774 0.722084 29 6 0 5.244371 0.149944 -1.433825 30 6 0 6.396697 0.200975 -0.638267 31 6 0 7.645468 0.591181 -1.211230 32 1 0 -1.524013 -2.012518 1.016868 33 1 0 -0.379406 1.029941 1.189494 34 1 0 -1.852703 0.390276 1.955064 35 1 0 -0.145845 -2.084452 -1.712897 36 1 0 -1.791228 -2.664025 -1.378807 37 1 0 -0.399243 -3.470724 -0.634998 38 1 0 -1.068410 1.252706 -1.303735 39 1 0 -2.801789 0.108826 -2.519677 40 1 0 -5.983362 -1.475473 0.925898 41 1 0 -5.196851 -0.267892 -3.124660 42 1 0 -3.555724 2.243187 2.321519 43 1 0 3.085089 -1.341511 3.196200 44 1 0 -2.716512 4.514515 -1.069100 45 1 0 5.073543 -0.764593 2.326800 46 1 0 3.139917 -0.270872 -1.478763 47 1 0 7.214239 -0.092758 1.338431 48 1 0 5.301347 0.407571 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055910 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122984 4.815571 7 N 5.912197 4.734294 6.521272 2.772881 1.349577 8 N 7.136050 4.963738 6.344696 4.780257 2.187867 9 N 9.345860 12.855686 15.789336 9.556296 11.125816 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363680 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417631 2.906574 14 C 3.918416 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968648 4.388114 5.657661 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124282 5.859808 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128796 5.189851 6.622875 25 C 7.053721 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708946 12.423357 6.535641 7.699212 27 C 4.973003 8.083982 11.083468 4.944720 6.771814 28 C 6.072587 9.988696 13.530158 7.465367 8.733274 29 C 6.289889 9.446853 12.305429 6.114134 7.924315 30 C 6.761257 10.325263 13.481425 7.288100 8.838265 31 C 8.185532 11.716893 14.742038 8.515698 10.081131 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256703 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939817 6.928043 2.532643 5.191265 36 H 4.786750 3.886277 5.438056 3.107207 5.164711 37 H 3.830542 4.584622 7.059772 3.847753 5.932864 38 H 5.192016 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843714 3.436314 6.098991 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168658 6.683603 44 H 7.988067 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666787 12.651796 7.013060 7.895189 46 H 4.905287 7.481563 10.171306 4.051950 6.173086 47 H 6.770904 10.836242 14.517116 8.492509 9.609361 48 H 7.114108 9.936754 12.434228 6.290359 8.272178 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738315 12.739439 0.000000 10 C 3.231797 2.969041 4.488289 10.393229 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589144 2.425797 3.605261 10.456606 1.545803 13 C 4.669999 3.409157 4.386777 11.831901 1.533403 14 C 3.018414 5.376602 7.010245 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661411 12.931005 2.574527 17 C 5.495851 3.687966 4.700325 12.223317 2.546930 18 C 1.376571 5.989047 7.757361 6.861708 4.436284 19 C 6.849445 5.215234 5.204196 14.225848 3.864169 20 C 6.830502 4.712961 5.236657 13.575005 3.842030 21 C 6.061163 2.196960 1.323656 12.320768 3.595120 22 C 2.314019 6.459330 7.932028 7.769449 4.804761 23 C 7.391512 5.363711 5.451025 14.495589 4.329254 24 C 2.453373 6.717381 8.618586 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785566 4.116895 26 C 3.743710 7.842117 9.627322 4.830637 6.819124 27 C 2.828655 6.601409 8.684988 4.831126 5.640398 28 C 4.877712 8.717945 10.571798 3.509255 7.924683 29 C 4.213764 7.615902 9.717696 3.509375 6.931865 30 C 5.070245 8.620717 10.617591 2.590961 7.978382 31 C 6.464513 9.759833 11.764032 1.162684 9.297852 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975688 2.731236 4.161859 9.485933 2.159913 34 H 4.070065 3.300896 3.916529 11.136663 2.193617 35 H 2.788830 5.287868 7.162272 9.302657 2.829140 36 H 4.056949 5.499280 6.959495 11.051016 2.764578 37 H 3.249712 6.381141 7.969547 10.118001 3.498893 38 H 3.790144 1.920709 4.050613 9.743700 1.932024 39 H 5.269197 3.536690 4.938842 11.522508 2.709380 40 H 7.581394 6.052062 5.759785 15.064888 4.726809 41 H 7.572042 5.288362 5.822232 13.983815 4.712078 42 H 6.412317 3.226026 2.152757 12.924695 4.004453 43 H 3.358086 7.318104 8.674029 7.740842 5.823870 44 H 7.107216 2.102387 2.149581 11.951696 4.950637 45 H 4.108536 8.202032 9.821754 5.631443 7.093175 46 H 2.446980 5.922991 8.084844 5.650215 4.884259 47 H 5.844445 9.635572 11.407887 3.492276 8.893199 48 H 4.842406 7.804164 9.969422 3.492706 7.274612 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571912 6.187086 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581605 7.045897 5.325875 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679863 8.326090 6.620468 4.728341 27 C 5.219296 5.885495 7.081135 5.345115 4.121074 28 C 7.360711 7.820485 9.434407 7.690339 5.975667 29 C 6.581723 7.151290 8.351138 6.619093 5.506201 30 C 7.542750 8.031681 9.450555 7.694306 6.305570 31 C 8.916925 9.357420 10.751294 8.998535 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746068 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818365 8.580515 6.945473 4.859429 46 H 4.566114 5.328985 6.253286 4.559602 3.714016 47 H 8.300353 8.701533 10.409949 8.675435 6.872127 48 H 7.044678 7.611761 8.613069 6.933250 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746560 4.286139 6.827749 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797894 1.469648 9.267845 9.165725 25 C 4.878312 4.314083 7.253571 5.543563 5.039920 26 C 9.117095 9.143450 2.509658 10.483531 10.510186 27 C 8.136411 7.597791 2.481219 9.433192 8.964652 28 C 10.316844 10.141704 3.778426 11.674837 11.520457 29 C 9.457603 8.766790 3.760660 10.737430 10.123242 30 C 10.474945 9.978203 4.270776 11.795612 11.350213 31 C 11.821733 11.197368 5.699034 13.127684 12.559281 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630456 5.466153 5.742717 34 H 2.891523 4.123422 4.789270 4.167404 5.117062 35 H 4.547006 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678400 4.781836 7.101118 4.363323 5.343291 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227910 9.524061 2.744105 10.599309 10.867115 46 H 7.388456 6.654102 2.669064 8.637368 8.005658 47 H 11.240170 11.164333 4.653813 12.608155 12.542953 48 H 9.807957 8.861100 4.628225 11.031370 10.182060 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831962 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590004 7.959530 0.000000 26 C 8.831355 3.022845 11.093193 1.402964 9.029166 27 C 8.055422 3.775694 9.774215 1.402382 7.837905 28 C 9.883816 4.406270 12.200367 2.424425 9.869621 29 C 9.194340 4.956927 11.009065 2.425332 8.787826 30 C 10.053234 5.215039 12.167421 2.801321 9.763658 31 C 11.286001 6.619654 13.438938 4.229597 10.848341 32 H 4.932053 4.210176 4.841779 5.685542 6.023790 33 H 3.200708 3.813810 6.125282 4.665768 3.870579 34 H 2.644134 4.597199 5.107105 6.059898 4.134403 35 H 6.395688 4.867238 5.722394 4.890384 6.516176 36 H 6.130333 5.780777 4.311369 6.390269 6.561046 37 H 6.992464 4.639009 5.928882 5.348563 7.579847 38 H 3.676107 5.656097 5.115234 5.628946 3.138568 39 H 4.673287 7.271874 3.372147 7.420732 4.257628 40 H 5.014882 8.509364 2.162193 9.983306 6.292920 41 H 5.752468 9.428397 2.144692 9.837586 5.504520 42 H 1.081204 6.933264 5.138545 8.219865 3.149161 43 H 7.602224 1.080621 9.816620 2.946992 8.460013 44 H 3.135160 8.472843 6.176516 8.523590 1.081474 45 H 8.938684 2.724624 11.328457 2.165072 9.361417 46 H 7.495554 4.041942 8.879654 2.146511 7.179565 47 H 10.709654 5.065159 13.184776 3.407462 10.753413 48 H 9.557962 5.899373 11.170682 3.408667 8.934343 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701869 5.033365 6.817905 6.267620 7.067070 34 H 7.053702 6.561782 8.284142 7.868341 8.649498 35 H 6.246470 4.652214 7.182046 5.841647 7.013050 36 H 7.700595 6.336356 8.755506 7.577671 8.706248 37 H 6.539029 5.498975 7.627077 6.752610 7.724389 38 H 6.922294 5.333544 7.787588 6.409697 7.568145 39 H 8.795605 7.042549 9.686065 8.119202 9.389374 40 H 11.140719 10.255916 12.380699 11.587591 12.590590 41 H 11.208396 9.504673 12.145443 10.585491 11.866438 42 H 9.152774 8.599583 10.284856 9.794179 10.582138 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590771 8.255404 10.319902 9.086152 10.091720 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387764 3.255224 0.000000 34 H 10.014042 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263551 4.742530 0.000000 36 H 9.983771 2.497023 4.715379 4.521862 1.776177 37 H 9.030420 2.473889 4.856454 4.871169 1.774211 38 H 8.739442 4.031682 2.596255 3.461022 3.486426 39 H 10.539918 4.317402 4.524858 4.582934 3.537711 40 H 13.949315 4.492493 6.144177 4.647854 6.435114 41 H 13.012470 5.803940 6.595762 6.117198 5.550281 42 H 11.860697 4.892953 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377853 5.923692 44 H 11.080766 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852220 7.031700 6.730765 46 H 4.595074 5.568998 4.604058 6.095453 3.760335 47 H 2.674790 8.952425 7.677635 9.100714 8.212690 48 H 2.674674 8.044443 6.794718 8.420485 6.039860 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655064 43 H 6.816025 5.599303 6.650634 8.332470 9.349279 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028976 6.785777 7.414437 9.288275 11.167946 46 H 5.482095 4.845270 4.479056 6.044132 9.511450 47 H 9.751576 8.559800 8.797362 10.735289 13.276247 48 H 7.808034 7.138938 6.533454 8.108710 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766180 4.166474 9.281401 0.000000 45 H 11.638132 9.138436 2.245582 10.004303 0.000000 46 H 8.497687 8.099027 4.796306 7.574002 4.297090 47 H 13.190337 11.064140 4.696868 11.209057 2.451696 48 H 10.539268 10.243547 6.345035 9.119260 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635566150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000466 -0.000002901 -0.000001932 2 9 0.000000300 -0.000002232 -0.000000735 3 9 -0.000000116 0.000001186 -0.000000228 4 8 -0.000000166 0.000001355 0.000000569 5 7 -0.000000032 -0.000000997 0.000002690 6 7 0.000000147 -0.000000205 -0.000001294 7 7 -0.000000218 0.000000276 0.000003498 8 7 -0.000000147 -0.000001121 0.000004822 9 7 -0.000000320 0.000002442 0.000000029 10 6 -0.000000001 0.000000052 0.000000053 11 6 0.000000127 -0.000000380 -0.000001576 12 6 0.000000076 -0.000001281 0.000001204 13 6 -0.000000038 0.000000328 0.000000008 14 6 0.000000027 0.000001004 -0.000002659 15 6 0.000000172 -0.000000960 -0.000001505 16 6 0.000000098 -0.000000806 -0.000000387 17 6 -0.000000238 0.000001785 0.000000278 18 6 0.000000197 -0.000001034 -0.000001289 19 6 0.000000088 -0.000000551 -0.000000498 20 6 -0.000000264 0.000002089 0.000000245 21 6 0.000000009 -0.000001837 0.000003545 22 6 0.000000388 -0.000002571 -0.000001727 23 6 -0.000000088 0.000000914 -0.000000158 24 6 0.000000088 -0.000000329 -0.000001047 25 6 -0.000000284 0.000000152 0.000004771 26 6 0.000000166 -0.000001153 -0.000001151 27 6 -0.000000129 0.000001219 -0.000000654 28 6 0.000000072 -0.000000471 -0.000000765 29 6 -0.000000277 0.000001952 -0.000000465 30 6 -0.000000157 0.000001101 -0.000000479 31 6 -0.000000004 0.000001923 -0.000000310 32 1 0.000000253 -0.000001287 -0.000001990 33 1 0.000000096 -0.000001413 0.000001338 34 1 0.000000224 -0.000002388 0.000000802 35 1 -0.000000091 0.000001937 -0.000002261 36 1 -0.000000016 0.000001444 -0.000002709 37 1 0.000000137 0.000000680 -0.000003813 38 1 -0.000000261 0.000001402 0.000001697 39 1 -0.000000341 0.000002687 0.000000603 40 1 0.000000216 -0.000001468 -0.000000798 41 1 -0.000000395 0.000003226 0.000000488 42 1 0.000000150 -0.000002912 0.000003150 43 1 0.000000487 -0.000003487 -0.000001854 44 1 -0.000000433 0.000001026 0.000005642 45 1 0.000000354 -0.000002351 -0.000001444 46 1 -0.000000175 0.000001871 -0.000000618 47 1 0.000000197 -0.000001081 -0.000000947 48 1 -0.000000342 0.000003166 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000019 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 102 DE= 1.00D-11 DEPred=-3.99D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 ITU= -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00061 0.00170 0.00280 0.00307 0.00500 Eigenvalues --- 0.00537 0.01024 0.01223 0.01454 0.01514 Eigenvalues --- 0.01813 0.01874 0.01906 0.02003 0.02067 Eigenvalues --- 0.02098 0.02138 0.02165 0.02171 0.02181 Eigenvalues --- 0.02193 0.02209 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02326 0.02475 Eigenvalues --- 0.02521 0.02911 0.03435 0.03935 0.04624 Eigenvalues --- 0.04898 0.05087 0.05403 0.05602 0.05676 Eigenvalues --- 0.05771 0.05857 0.06025 0.06732 0.07139 Eigenvalues --- 0.07460 0.08432 0.08924 0.09309 0.12207 Eigenvalues --- 0.12875 0.14334 0.14461 0.15179 0.15403 Eigenvalues --- 0.15952 0.15971 0.16004 0.16013 0.16029 Eigenvalues --- 0.16045 0.16077 0.16232 0.16329 0.16832 Eigenvalues --- 0.18735 0.19183 0.20137 0.21307 0.21329 Eigenvalues --- 0.21977 0.22406 0.22745 0.23392 0.23472 Eigenvalues --- 0.24088 0.24425 0.24542 0.24763 0.24984 Eigenvalues --- 0.25173 0.25681 0.25981 0.26975 0.27456 Eigenvalues --- 0.27971 0.28723 0.30084 0.30517 0.31382 Eigenvalues --- 0.32853 0.33129 0.33939 0.34440 0.34457 Eigenvalues --- 0.34500 0.34620 0.34787 0.35130 0.35233 Eigenvalues --- 0.35361 0.35417 0.35443 0.35514 0.35596 Eigenvalues --- 0.35755 0.35818 0.35952 0.36124 0.36303 Eigenvalues --- 0.37500 0.41054 0.42017 0.42554 0.42959 Eigenvalues --- 0.43418 0.43830 0.44964 0.45555 0.46213 Eigenvalues --- 0.46313 0.46651 0.47403 0.47739 0.47952 Eigenvalues --- 0.48213 0.49540 0.49913 0.51808 0.52355 Eigenvalues --- 0.53446 0.54718 0.55688 0.57295 0.61196 Eigenvalues --- 0.63997 0.64965 1.27183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.94819328D-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: 0.64415 0.35585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 0.00000 1.92551 A31 1.93061 0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 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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 0.000006 0.000004 NO Predicted change in Energy=-1.309820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560509 2 9 0 -3.564200 -1.141146 1.726114 3 9 0 -6.997825 -1.095859 -1.446830 4 8 0 -0.865137 0.299111 -1.248617 5 7 0 -2.138689 2.031012 0.744909 6 7 0 1.551832 -1.018683 0.226074 7 7 0 -1.836910 2.740399 -0.362817 8 7 0 -3.519364 3.728115 0.763312 9 7 0 8.662040 0.908762 -1.677665 10 6 0 -1.555352 -0.206452 -0.134778 11 6 0 -0.883253 -1.559371 0.254226 12 6 0 -1.436226 0.798077 1.034083 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800257 -2.502902 -0.946778 15 6 0 0.480489 -1.380393 0.864378 16 6 0 -3.962136 -0.902173 0.458137 17 6 0 -3.507678 -0.230938 -1.770222 18 6 0 2.651608 -0.963622 1.052155 19 6 0 -5.296486 -1.126421 0.164178 20 6 0 -4.838470 -0.441985 -2.116406 21 6 0 -3.143255 2.630359 1.400131 22 6 0 2.402605 -1.301808 2.359313 23 6 0 -5.711750 -0.886719 -1.136792 24 6 0 3.948693 -0.565168 0.487649 25 6 0 -2.694768 3.745801 -0.308706 26 6 0 5.110001 -0.509790 1.272892 27 6 0 4.036730 -0.229569 -0.871136 28 6 0 6.322518 -0.131774 0.722083 29 6 0 5.244374 0.149933 -1.433829 30 6 0 6.396701 0.200968 -0.638270 31 6 0 7.645472 0.591171 -1.211234 32 1 0 -1.524011 -2.012517 1.016868 33 1 0 -0.379410 1.029944 1.189499 34 1 0 -1.852708 0.390275 1.955067 35 1 0 -0.145844 -2.084447 -1.712897 36 1 0 -1.791226 -2.664022 -1.378807 37 1 0 -0.399239 -3.470719 -0.634999 38 1 0 -1.068411 1.252711 -1.303730 39 1 0 -2.801787 0.108832 -2.519676 40 1 0 -5.983361 -1.475480 0.925893 41 1 0 -5.196848 -0.267890 -3.124662 42 1 0 -3.555734 2.243181 2.321520 43 1 0 3.085089 -1.341501 3.196201 44 1 0 -2.716517 4.514517 -1.069093 45 1 0 5.073543 -0.764584 2.326801 46 1 0 3.139920 -0.270882 -1.478766 47 1 0 7.214240 -0.092755 1.338430 48 1 0 5.301351 0.407555 -2.486092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122985 4.815576 7 N 5.912192 4.734295 6.521273 2.772882 1.349577 8 N 7.136046 4.963738 6.344694 4.780256 2.187867 9 N 9.345860 12.855691 15.789337 9.556300 11.125828 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653914 2.961042 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918419 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388114 5.657665 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937856 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124279 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128796 5.189852 6.622881 25 C 7.053716 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708948 12.423357 6.535640 7.699216 27 C 4.973003 8.083985 11.083469 4.944724 6.771826 28 C 6.072587 9.988699 13.530158 7.465367 8.733280 29 C 6.289889 9.446857 12.305430 6.114138 7.924328 30 C 6.761257 10.325266 13.481426 7.288103 8.838275 31 C 8.185532 11.716897 14.742039 8.515701 10.081143 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256698 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928040 2.532644 5.191266 36 H 4.786752 3.886274 5.438054 3.107209 5.164711 37 H 3.830546 4.584620 7.059770 3.847754 5.932864 38 H 5.192012 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843711 3.436313 6.098986 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168655 6.683602 44 H 7.988061 6.365397 7.067433 4.607547 3.129264 45 H 4.428415 8.666789 12.651797 7.013058 7.895190 46 H 4.905287 7.481567 10.171307 4.051955 6.173100 47 H 6.770904 10.836244 14.517117 8.492509 9.609367 48 H 7.114108 9.936758 12.434229 6.290364 8.272193 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608832 10.738327 12.739456 0.000000 10 C 3.231799 2.969042 4.488288 10.393233 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589148 2.425797 3.605261 10.456615 1.545803 13 C 4.670000 3.409157 4.386776 11.831904 1.533403 14 C 3.018412 5.376603 7.010244 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661410 12.931008 2.574527 17 C 5.495851 3.687967 4.700322 12.223319 2.546930 18 C 1.376571 5.989049 7.757365 6.861708 4.436285 19 C 6.849446 5.215236 5.204194 14.225850 3.864169 20 C 6.830502 4.712962 5.236654 13.575007 3.842030 21 C 6.061169 2.196960 1.323656 12.320784 3.595120 22 C 2.314019 6.459328 7.932028 7.769449 4.804760 23 C 7.391512 5.363713 5.451022 14.495591 4.329254 24 C 2.453373 6.717386 8.618594 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785581 4.116895 26 C 3.743709 7.842119 9.627328 4.830638 6.819125 27 C 2.828655 6.601420 8.685001 4.831126 5.640402 28 C 4.877712 8.717950 10.571807 3.509255 7.924685 29 C 4.213764 7.615915 9.717712 3.509376 6.931870 30 C 5.070245 8.620726 10.617605 2.590961 7.978385 31 C 6.464513 9.759844 11.764048 1.162684 9.297855 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975694 2.731235 4.161859 9.485944 2.159913 34 H 4.070070 3.300896 3.916529 11.136673 2.193617 35 H 2.788828 5.287869 7.162271 9.302653 2.829140 36 H 4.056947 5.499281 6.959493 11.051012 2.764578 37 H 3.249709 6.381142 7.969546 10.117994 3.498893 38 H 3.790146 1.920709 4.050612 9.743706 1.932024 39 H 5.269197 3.536690 4.938839 11.522509 2.709380 40 H 7.581395 6.052063 5.759784 15.064890 4.726809 41 H 7.572042 5.288363 5.822229 13.983816 4.712078 42 H 6.412323 3.226026 2.152757 12.924711 4.004451 43 H 3.358086 7.318100 8.674028 7.740842 5.823869 44 H 7.107220 2.102387 2.149581 11.951712 4.950637 45 H 4.108536 8.202031 9.821756 5.631443 7.093175 46 H 2.446980 5.923005 8.084860 5.650215 4.884264 47 H 5.844445 9.635575 11.407895 3.492276 8.893200 48 H 4.842406 7.804181 9.969442 3.492706 7.274618 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451325 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581611 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679867 8.326091 6.620467 4.728341 27 C 5.219296 5.885504 7.081138 5.345111 4.121074 28 C 7.360711 7.820491 9.434409 7.690337 5.975668 29 C 6.581723 7.151300 8.351141 6.619088 5.506201 30 C 7.542750 8.031689 9.450558 7.694303 6.305570 31 C 8.916925 9.357430 10.751297 8.998531 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818366 8.580515 6.945474 4.859429 46 H 4.566113 5.328996 6.253289 4.559597 3.714016 47 H 8.300353 8.701538 10.409950 8.675434 6.872128 48 H 7.044677 7.611773 8.613073 6.933244 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286137 6.827754 4.503041 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918059 7.797895 1.469648 9.267847 9.165725 25 C 4.878312 4.314082 7.253574 5.543564 5.039919 26 C 9.117097 9.143450 2.509658 10.483532 10.510186 27 C 8.136414 7.597792 2.481219 9.433194 8.964653 28 C 10.316845 10.141705 3.778426 11.674838 11.520457 29 C 9.457605 8.766792 3.760660 10.737432 10.123243 30 C 10.474948 9.978205 4.270776 11.795614 11.350213 31 C 11.821736 11.197369 5.699034 13.127687 12.559282 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630460 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565100 4.988111 36 H 3.345344 3.003217 5.342257 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781833 7.101124 4.363319 5.343287 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957793 6.324348 5.492401 45 H 9.227911 9.524061 2.744105 10.599310 10.867114 46 H 7.388459 6.654104 2.669064 8.637370 8.005659 47 H 11.240172 11.164333 4.653813 12.608156 12.542953 48 H 9.807960 8.861102 4.628225 11.031372 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831970 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590005 7.959536 0.000000 26 C 8.831362 3.022845 11.093193 1.402964 9.029170 27 C 8.055435 3.775694 9.774216 1.402382 7.837918 28 C 9.883825 4.406270 12.200368 2.424425 9.869628 29 C 9.194355 4.956927 11.009067 2.425332 8.787841 30 C 10.053247 5.215039 12.167422 2.801321 9.763670 31 C 11.286015 6.619654 13.438939 4.229598 10.848355 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665775 3.870579 34 H 2.644134 4.597200 5.107104 6.059904 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130331 5.780778 4.311367 6.390267 6.561046 37 H 6.992463 4.639010 5.928881 5.348559 7.579847 38 H 3.676106 5.656094 5.115235 5.628948 3.138567 39 H 4.673285 7.271873 3.372147 7.420732 4.257626 40 H 5.014880 8.509365 2.162193 9.983308 6.292921 41 H 5.752465 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933266 5.138541 8.219874 3.149161 43 H 7.602224 1.080621 9.816621 2.946991 8.460010 44 H 3.135160 8.472840 6.176517 8.523596 1.081474 45 H 8.938687 2.724624 11.328458 2.165072 9.361417 46 H 7.495568 4.041942 8.879655 2.146511 7.179580 47 H 10.709662 5.065159 13.184776 3.407462 10.753418 48 H 9.557979 5.899373 11.170683 3.408667 8.934362 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701874 5.033377 6.817911 6.267633 7.067080 34 H 7.053707 6.561791 8.284148 7.868351 8.649507 35 H 6.246469 4.652210 7.182045 5.841642 7.013047 36 H 7.700594 6.336352 8.755505 7.577667 8.706245 37 H 6.539027 5.498967 7.627074 6.752602 7.724383 38 H 6.922294 5.333550 7.787590 6.409704 7.568150 39 H 8.795604 7.042551 9.686065 8.119204 9.389375 40 H 11.140720 10.255917 12.380701 11.587593 12.590592 41 H 11.208396 9.504674 12.145443 10.585491 11.866438 42 H 9.152782 8.599596 10.284866 9.794194 10.582152 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590774 8.255416 10.319908 9.086167 10.091732 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387775 3.255223 0.000000 34 H 10.014052 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030414 2.473889 4.856455 4.871169 1.774211 38 H 8.739448 4.031682 2.596255 3.461022 3.486426 39 H 10.539919 4.317404 4.524858 4.582934 3.537711 40 H 13.949317 4.492493 6.144177 4.647853 6.435112 41 H 13.012470 5.803941 6.595762 6.117197 5.550280 42 H 11.860712 4.892952 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653317 5.377853 5.923693 44 H 11.080780 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852221 7.031702 6.730765 46 H 4.595074 5.568998 4.604071 6.095463 3.760329 47 H 2.674790 8.952425 7.677640 9.100720 8.212689 48 H 2.674674 8.044442 6.794733 8.420496 6.039854 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344254 4.655061 43 H 6.816026 5.599304 6.650630 8.332469 9.349281 44 H 7.244550 8.325997 3.662061 4.639130 7.108608 45 H 8.028976 6.785778 7.414434 9.288274 11.167948 46 H 5.482090 4.845261 4.479065 6.044135 9.511451 47 H 9.751575 8.559797 8.797363 10.735289 13.276249 48 H 7.808029 7.138928 6.533463 8.108713 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766179 4.166474 9.281397 0.000000 45 H 11.638131 9.138440 2.245582 10.004302 0.000000 46 H 8.497687 8.099041 4.796306 7.574017 4.297090 47 H 13.190337 11.064149 4.696868 11.209062 2.451696 48 H 10.539269 10.243564 6.345035 9.119279 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634087222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3137 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3234 559. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000460 -0.000002911 -0.000001932 2 9 0.000000300 -0.000002221 -0.000000732 3 9 -0.000000114 0.000001193 -0.000000224 4 8 -0.000000198 0.000001340 0.000000560 5 7 -0.000000037 -0.000001011 0.000002707 6 7 0.000000142 -0.000000138 -0.000001279 7 7 -0.000000245 0.000000257 0.000003497 8 7 -0.000000135 -0.000001107 0.000004853 9 7 -0.000000368 0.000002441 0.000000053 10 6 0.000000016 0.000000037 0.000000084 11 6 0.000000112 -0.000000362 -0.000001585 12 6 0.000000064 -0.000001286 0.000001221 13 6 -0.000000031 0.000000322 0.000000002 14 6 0.000000037 0.000001008 -0.000002661 15 6 0.000000171 -0.000001003 -0.000001506 16 6 0.000000100 -0.000000807 -0.000000396 17 6 -0.000000230 0.000001779 0.000000285 18 6 0.000000218 -0.000001068 -0.000001299 19 6 0.000000091 -0.000000540 -0.000000499 20 6 -0.000000258 0.000002088 0.000000240 21 6 0.000000031 -0.000001839 0.000003548 22 6 0.000000380 -0.000002571 -0.000001746 23 6 -0.000000104 0.000000911 -0.000000150 24 6 0.000000106 -0.000000331 -0.000001049 25 6 -0.000000284 0.000000157 0.000004734 26 6 0.000000120 -0.000001168 -0.000001183 27 6 -0.000000145 0.000001211 -0.000000610 28 6 0.000000061 -0.000000510 -0.000000643 29 6 -0.000000396 0.000001958 -0.000000531 30 6 -0.000000240 0.000001083 -0.000000423 31 6 0.000000219 0.000001980 -0.000000413 32 1 0.000000257 -0.000001286 -0.000001988 33 1 0.000000087 -0.000001411 0.000001336 34 1 0.000000231 -0.000002382 0.000000793 35 1 -0.000000094 0.000001933 -0.000002258 36 1 -0.000000015 0.000001446 -0.000002707 37 1 0.000000137 0.000000679 -0.000003812 38 1 -0.000000254 0.000001409 0.000001681 39 1 -0.000000332 0.000002681 0.000000598 40 1 0.000000215 -0.000001461 -0.000000796 41 1 -0.000000395 0.000003223 0.000000481 42 1 0.000000160 -0.000002903 0.000003148 43 1 0.000000490 -0.000003486 -0.000001853 44 1 -0.000000437 0.000001031 0.000005633 45 1 0.000000367 -0.000002366 -0.000001459 46 1 -0.000000161 0.000001889 -0.000000615 47 1 0.000000225 -0.000001087 -0.000000958 48 1 -0.000000325 0.000003195 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000037 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 103 DE= 7.73D-12 DEPred=-1.31D-12 R=-5.90D+00 Trust test=-5.90D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 ITU= 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 Eigenvalues --- 0.00062 0.00178 0.00275 0.00312 0.00501 Eigenvalues --- 0.00545 0.01022 0.01230 0.01452 0.01510 Eigenvalues --- 0.01811 0.01869 0.01903 0.02004 0.02066 Eigenvalues --- 0.02097 0.02138 0.02165 0.02171 0.02182 Eigenvalues --- 0.02193 0.02209 0.02215 0.02230 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02325 0.02474 Eigenvalues --- 0.02520 0.02918 0.03433 0.03927 0.04670 Eigenvalues --- 0.04906 0.05089 0.05386 0.05601 0.05677 Eigenvalues --- 0.05766 0.05864 0.06043 0.06720 0.07142 Eigenvalues --- 0.07464 0.08454 0.08904 0.09296 0.12193 Eigenvalues --- 0.12872 0.14308 0.14475 0.15085 0.15406 Eigenvalues --- 0.15953 0.15976 0.16004 0.16011 0.16031 Eigenvalues --- 0.16046 0.16068 0.16235 0.16336 0.16817 Eigenvalues --- 0.18739 0.19076 0.20112 0.21314 0.21410 Eigenvalues --- 0.21985 0.22395 0.22752 0.23392 0.23486 Eigenvalues --- 0.24083 0.24457 0.24541 0.24786 0.24985 Eigenvalues --- 0.25169 0.25690 0.25977 0.26970 0.27468 Eigenvalues --- 0.28013 0.28711 0.30153 0.30525 0.31362 Eigenvalues --- 0.32858 0.33290 0.33891 0.34440 0.34459 Eigenvalues --- 0.34502 0.34624 0.34823 0.35132 0.35234 Eigenvalues --- 0.35371 0.35418 0.35447 0.35517 0.35597 Eigenvalues --- 0.35764 0.35827 0.35933 0.36121 0.36318 Eigenvalues --- 0.37507 0.41167 0.42044 0.42542 0.42918 Eigenvalues --- 0.43398 0.43809 0.45023 0.45575 0.46273 Eigenvalues --- 0.46307 0.46601 0.47391 0.47735 0.47931 Eigenvalues --- 0.48239 0.49524 0.49900 0.51731 0.52393 Eigenvalues --- 0.53420 0.54728 0.55688 0.57329 0.61165 Eigenvalues --- 0.63756 0.65066 1.27168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.82442125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35408 0.64592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.406431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560507 2 9 0 -3.564198 -1.141142 1.726116 3 9 0 -6.997827 -1.095855 -1.446823 4 8 0 -0.865137 0.299106 -1.248621 5 7 0 -2.138684 2.031011 0.744905 6 7 0 1.551831 -1.018685 0.226074 7 7 0 -1.836906 2.740396 -0.362823 8 7 0 -3.519355 3.728118 0.763309 9 7 0 8.662037 0.908775 -1.677660 10 6 0 -1.555351 -0.206455 -0.134781 11 6 0 -0.883254 -1.559374 0.254225 12 6 0 -1.436222 0.798076 1.034080 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800259 -2.502905 -0.946778 15 6 0 0.480488 -1.380397 0.864377 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507679 -0.230940 -1.770222 18 6 0 2.651606 -0.963626 1.052155 19 6 0 -5.296487 -1.126417 0.164182 20 6 0 -4.838473 -0.441986 -2.116403 21 6 0 -3.143247 2.630362 1.400129 22 6 0 2.402605 -1.301816 2.359312 23 6 0 -5.711752 -0.886717 -1.136787 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694762 3.745800 -0.308712 26 6 0 5.109999 -0.509792 1.272893 27 6 0 4.036728 -0.229564 -0.871134 28 6 0 6.322516 -0.131773 0.722085 29 6 0 5.244372 0.149942 -1.433825 30 6 0 6.396698 0.200975 -0.638267 31 6 0 7.645469 0.591181 -1.211230 32 1 0 -1.524013 -2.012518 1.016867 33 1 0 -0.379406 1.029941 1.189494 34 1 0 -1.852703 0.390276 1.955064 35 1 0 -0.145845 -2.084452 -1.712898 36 1 0 -1.791228 -2.664024 -1.378808 37 1 0 -0.399243 -3.470723 -0.634999 38 1 0 -1.068411 1.252706 -1.303735 39 1 0 -2.801790 0.108827 -2.519677 40 1 0 -5.983361 -1.475474 0.925899 41 1 0 -5.196852 -0.267892 -3.124660 42 1 0 -3.555724 2.243186 2.321519 43 1 0 3.085089 -1.341511 3.196200 44 1 0 -2.716512 4.514516 -1.069100 45 1 0 5.073542 -0.764590 2.326801 46 1 0 3.139918 -0.270876 -1.478764 47 1 0 7.214238 -0.092755 1.338432 48 1 0 5.301348 0.407567 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055909 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712130 3.122985 4.815572 7 N 5.912197 4.734294 6.521272 2.772881 1.349577 8 N 7.136049 4.963738 6.344696 4.780257 2.187867 9 N 9.345860 12.855687 15.789337 9.556297 11.125817 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254756 9.968648 4.388115 5.657661 19 C 6.530300 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124282 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128796 5.189852 6.622875 25 C 7.053721 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708945 12.423356 6.535641 7.699211 27 C 4.973003 8.083982 11.083469 4.944722 6.771816 28 C 6.072587 9.988695 13.530158 7.465367 8.733273 29 C 6.289889 9.446853 12.305430 6.114135 7.924317 30 C 6.761257 10.325262 13.481426 7.288101 8.838266 31 C 8.185532 11.716893 14.742039 8.515699 10.081132 32 H 2.767225 2.329096 6.072289 3.303053 4.099014 33 H 3.256703 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939817 6.928043 2.532643 5.191265 36 H 4.786750 3.886277 5.438057 3.107207 5.164711 37 H 3.830542 4.584622 7.059772 3.847753 5.932864 38 H 5.192016 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843714 3.436314 6.098990 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168658 6.683603 44 H 7.988066 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666786 12.651796 7.013060 7.895187 46 H 4.905287 7.481564 10.171307 4.051952 6.173088 47 H 6.770904 10.836241 14.517116 8.492509 9.609360 48 H 7.114108 9.936754 12.434230 6.290360 8.272180 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738316 12.739440 0.000000 10 C 3.231798 2.969042 4.488289 10.393230 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589144 2.425797 3.605261 10.456606 1.545803 13 C 4.669999 3.409157 4.386777 11.831902 1.533403 14 C 3.018414 5.376603 7.010245 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661411 12.931005 2.574527 17 C 5.495851 3.687966 4.700325 12.223318 2.546930 18 C 1.376571 5.989047 7.757361 6.861709 4.436284 19 C 6.849445 5.215235 5.204196 14.225849 3.864169 20 C 6.830503 4.712961 5.236657 13.575007 3.842030 21 C 6.061164 2.196960 1.323656 12.320769 3.595120 22 C 2.314018 6.459330 7.932028 7.769449 4.804761 23 C 7.391512 5.363712 5.451024 14.495591 4.329254 24 C 2.453373 6.717381 8.618586 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785568 4.116895 26 C 3.743709 7.842116 9.627321 4.830638 6.819124 27 C 2.828655 6.601411 8.684989 4.831126 5.640399 28 C 4.877712 8.717945 10.571797 3.509255 7.924683 29 C 4.213764 7.615904 9.717698 3.509376 6.931866 30 C 5.070245 8.620717 10.617592 2.590961 7.978382 31 C 6.464513 9.759834 11.764033 1.162684 9.297852 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975689 2.731236 4.161859 9.485934 2.159913 34 H 4.070065 3.300896 3.916529 11.136664 2.193617 35 H 2.788830 5.287868 7.162271 9.302657 2.829140 36 H 4.056949 5.499280 6.959495 11.051016 2.764578 37 H 3.249712 6.381141 7.969547 10.118001 3.498893 38 H 3.790145 1.920709 4.050613 9.743701 1.932024 39 H 5.269198 3.536690 4.938842 11.522509 2.709380 40 H 7.581394 6.052062 5.759785 15.064888 4.726809 41 H 7.572042 5.288363 5.822232 13.983817 4.712078 42 H 6.412317 3.226026 2.152757 12.924696 4.004452 43 H 3.358086 7.318104 8.674029 7.740842 5.823871 44 H 7.107217 2.102387 2.149581 11.951698 4.950637 45 H 4.108536 8.202030 9.821752 5.631443 7.093175 46 H 2.446980 5.922994 8.084847 5.650215 4.884260 47 H 5.844445 9.635571 11.407886 3.492276 8.893199 48 H 4.842406 7.804167 9.969426 3.492706 7.274613 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486718 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831668 5.824793 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571912 6.187086 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581605 7.045898 5.325875 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326090 6.620468 4.728341 27 C 5.219296 5.885496 7.081136 5.345114 4.121074 28 C 7.360711 7.820485 9.434407 7.690339 5.975667 29 C 6.581723 7.151291 8.351138 6.619092 5.506201 30 C 7.542750 8.031681 9.450556 7.694306 6.305570 31 C 8.916926 9.357421 10.751295 8.998535 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746068 39 H 3.762738 3.868982 2.130447 3.647092 4.943982 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818364 8.580515 6.945474 4.859429 46 H 4.566113 5.328986 6.253287 4.559601 3.714015 47 H 8.300353 8.701533 10.409949 8.675436 6.872128 48 H 7.044678 7.611763 8.613070 6.933249 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286139 6.827749 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797895 1.469647 9.267845 9.165726 25 C 4.878312 4.314083 7.253572 5.543564 5.039920 26 C 9.117095 9.143450 2.509658 10.483530 10.510186 27 C 8.136411 7.597792 2.481219 9.433192 8.964653 28 C 10.316843 10.141705 3.778426 11.674836 11.520457 29 C 9.457603 8.766791 3.760660 10.737430 10.123243 30 C 10.474945 9.978204 4.270776 11.795612 11.350214 31 C 11.821734 11.197369 5.699035 13.127685 12.559283 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630456 5.466153 5.742717 34 H 2.891523 4.123422 4.789269 4.167404 5.117062 35 H 4.547007 3.839365 4.089927 5.565103 4.988113 36 H 3.345347 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781836 7.101118 4.363322 5.343290 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764072 4.861776 7.957791 6.324348 5.492401 45 H 9.227909 9.524061 2.744105 10.599308 10.867115 46 H 7.388457 6.654103 2.669064 8.637369 8.005659 47 H 11.240169 11.164333 4.653813 12.608154 12.542954 48 H 9.807957 8.861102 4.628225 11.031371 10.182062 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040140 8.845213 0.000000 24 C 7.831962 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590005 7.959530 0.000000 26 C 8.831354 3.022845 11.093193 1.402964 9.029165 27 C 8.055423 3.775693 9.774215 1.402382 7.837907 28 C 9.883815 4.406270 12.200368 2.424425 9.869621 29 C 9.194342 4.956927 11.009066 2.425332 8.787828 30 C 10.053234 5.215040 12.167422 2.801321 9.763659 31 C 11.286002 6.619655 13.438939 4.229598 10.848342 32 H 4.932053 4.210175 4.841779 5.685542 6.023790 33 H 3.200708 3.813810 6.125282 4.665768 3.870579 34 H 2.644134 4.597199 5.107104 6.059898 4.134403 35 H 6.395688 4.867237 5.722394 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390269 6.561046 37 H 6.992463 4.639009 5.928882 5.348562 7.579847 38 H 3.676107 5.656097 5.115235 5.628947 3.138568 39 H 4.673287 7.271875 3.372147 7.420733 4.257628 40 H 5.014882 8.509363 2.162193 9.983306 6.292921 41 H 5.752468 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933264 5.138544 8.219866 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460013 44 H 3.135160 8.472843 6.176517 8.523591 1.081474 45 H 8.938682 2.724624 11.328457 2.165072 9.361415 46 H 7.495556 4.041942 8.879655 2.146511 7.179568 47 H 10.709653 5.065159 13.184776 3.407462 10.753412 48 H 9.557964 5.899373 11.170683 3.408667 8.934346 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389081 33 H 5.701868 5.033366 6.817904 6.267621 7.067070 34 H 7.053702 6.561783 8.284141 7.868342 8.649498 35 H 6.246470 4.652213 7.182047 5.841646 7.013050 36 H 7.700595 6.336355 8.755507 7.577670 8.706248 37 H 6.539030 5.498973 7.627078 6.752608 7.724389 38 H 6.922294 5.333545 7.787588 6.409698 7.568146 39 H 8.795605 7.042551 9.686066 8.119204 9.389375 40 H 11.140718 10.255916 12.380699 11.587591 12.590590 41 H 11.208397 9.504675 12.145444 10.585493 11.866439 42 H 9.152773 8.599584 10.284855 9.794180 10.582139 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590770 8.255406 10.319902 9.086154 10.091721 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387765 3.255224 0.000000 34 H 10.014043 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263551 4.742529 0.000000 36 H 9.983771 2.497023 4.715379 4.521862 1.776177 37 H 9.030420 2.473889 4.856454 4.871169 1.774211 38 H 8.739443 4.031682 2.596255 3.461022 3.486426 39 H 10.539920 4.317402 4.524858 4.582934 3.537712 40 H 13.949315 4.492492 6.144176 4.647853 6.435115 41 H 13.012472 5.803939 6.595762 6.117198 5.550282 42 H 11.860698 4.892953 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653319 5.377852 5.923692 44 H 11.080767 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841124 5.852218 7.031698 6.730765 46 H 4.595074 5.568998 4.604059 6.095454 3.760334 47 H 2.674790 8.952425 7.677634 9.100713 8.212691 48 H 2.674674 8.044443 6.794720 8.420486 6.039859 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344257 4.655063 43 H 6.816025 5.599303 6.650634 8.332470 9.349278 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028976 6.785779 7.414436 9.288275 11.167945 46 H 5.482093 4.845268 4.479058 6.044134 9.511450 47 H 9.751576 8.559801 8.797362 10.735290 13.276247 48 H 7.808033 7.138936 6.533456 8.108712 11.938684 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766180 4.166474 9.281401 0.000000 45 H 11.638133 9.138434 2.245582 10.004301 0.000000 46 H 8.497688 8.099029 4.796306 7.574006 4.297090 47 H 13.190338 11.064139 4.696868 11.209056 2.451697 48 H 10.539270 10.243550 6.345035 9.119263 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635136216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2847 1664. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.88D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000002906 -0.000001938 2 9 0.000000293 -0.000002230 -0.000000719 3 9 -0.000000141 0.000001183 -0.000000233 4 8 -0.000000194 0.000001352 0.000000572 5 7 -0.000000063 -0.000001005 0.000002749 6 7 0.000000036 -0.000000191 -0.000001228 7 7 -0.000000206 0.000000291 0.000003468 8 7 -0.000000144 -0.000001148 0.000004867 9 7 -0.000000252 0.000002463 -0.000000003 10 6 -0.000000022 0.000000017 0.000000084 11 6 0.000000137 -0.000000373 -0.000001536 12 6 0.000000099 -0.000001327 0.000001213 13 6 -0.000000048 0.000000336 -0.000000033 14 6 0.000000035 0.000001022 -0.000002653 15 6 0.000000234 -0.000000976 -0.000001575 16 6 0.000000140 -0.000000786 -0.000000441 17 6 -0.000000201 0.000001779 0.000000342 18 6 0.000000187 -0.000001053 -0.000001425 19 6 0.000000085 -0.000000556 -0.000000473 20 6 -0.000000238 0.000002098 0.000000230 21 6 -0.000000002 -0.000001818 0.000003533 22 6 0.000000388 -0.000002574 -0.000001658 23 6 -0.000000093 0.000000914 -0.000000156 24 6 0.000000103 -0.000000317 -0.000001085 25 6 -0.000000284 0.000000162 0.000004742 26 6 0.000000224 -0.000001145 -0.000001151 27 6 -0.000000075 0.000001248 -0.000000694 28 6 0.000000127 -0.000000415 -0.000000970 29 6 -0.000000120 0.000001962 -0.000000352 30 6 -0.000000072 0.000001132 -0.000000529 31 6 -0.000000382 0.000001804 -0.000000134 32 1 0.000000267 -0.000001282 -0.000002005 33 1 0.000000082 -0.000001403 0.000001339 34 1 0.000000231 -0.000002373 0.000000792 35 1 -0.000000099 0.000001925 -0.000002259 36 1 -0.000000008 0.000001443 -0.000002708 37 1 0.000000135 0.000000682 -0.000003819 38 1 -0.000000254 0.000001410 0.000001676 39 1 -0.000000348 0.000002686 0.000000603 40 1 0.000000210 -0.000001469 -0.000000795 41 1 -0.000000400 0.000003225 0.000000481 42 1 0.000000165 -0.000002906 0.000003129 43 1 0.000000523 -0.000003485 -0.000001806 44 1 -0.000000433 0.000001032 0.000005635 45 1 0.000000349 -0.000002368 -0.000001417 46 1 -0.000000180 0.000001877 -0.000000610 47 1 0.000000163 -0.000001098 -0.000000948 48 1 -0.000000363 0.000003164 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001527 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 0.000000018 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 104 DE= 9.09D-13 DEPred=-2.41D-12 R=-3.78D-01 Trust test=-3.78D-01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 ITU= -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00061 0.00171 0.00279 0.00306 0.00503 Eigenvalues --- 0.00542 0.01031 0.01232 0.01454 0.01514 Eigenvalues --- 0.01813 0.01875 0.01911 0.02005 0.02066 Eigenvalues --- 0.02096 0.02138 0.02166 0.02172 0.02181 Eigenvalues --- 0.02194 0.02209 0.02216 0.02230 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02325 0.02475 Eigenvalues --- 0.02520 0.02942 0.03430 0.03931 0.04647 Eigenvalues --- 0.04911 0.05088 0.05396 0.05599 0.05676 Eigenvalues --- 0.05761 0.05869 0.06042 0.06744 0.07145 Eigenvalues --- 0.07469 0.08445 0.08890 0.09300 0.12197 Eigenvalues --- 0.12835 0.14190 0.14464 0.15159 0.15405 Eigenvalues --- 0.15947 0.15971 0.16003 0.16010 0.16031 Eigenvalues --- 0.16047 0.16072 0.16210 0.16327 0.16849 Eigenvalues --- 0.18754 0.19085 0.20111 0.21324 0.21350 Eigenvalues --- 0.21965 0.22389 0.22715 0.23382 0.23493 Eigenvalues --- 0.24078 0.24438 0.24549 0.24756 0.24985 Eigenvalues --- 0.25168 0.25689 0.25979 0.26997 0.27476 Eigenvalues --- 0.27981 0.28755 0.30139 0.30504 0.31501 Eigenvalues --- 0.32918 0.33314 0.33952 0.34441 0.34462 Eigenvalues --- 0.34501 0.34619 0.34816 0.35141 0.35232 Eigenvalues --- 0.35378 0.35419 0.35444 0.35516 0.35596 Eigenvalues --- 0.35763 0.35828 0.35949 0.36146 0.36409 Eigenvalues --- 0.37517 0.41148 0.42038 0.42539 0.42910 Eigenvalues --- 0.43400 0.43830 0.45026 0.45584 0.46231 Eigenvalues --- 0.46306 0.46587 0.47388 0.47733 0.47931 Eigenvalues --- 0.48252 0.49502 0.49968 0.51683 0.52357 Eigenvalues --- 0.53397 0.54727 0.55682 0.57346 0.61307 Eigenvalues --- 0.63873 0.65086 1.27145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.19827086D-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= 6.14398277D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 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2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 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0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 0.00000 -0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 0.00000 0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 -0.00000 0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91645 0.00000 0.00000 -0.00000 -0.00000 1.91645 D64 -1.25246 -0.00000 0.00000 -0.00000 -0.00000 -1.25246 D65 -2.18634 -0.00000 0.00000 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-0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 0.00000 0.00000 0.00002 0.00002 -3.12423 D90 0.01753 0.00000 0.00000 0.00002 0.00002 0.01755 D91 0.01573 0.00000 0.00000 0.00002 0.00002 0.01575 D92 -3.12568 0.00000 0.00000 0.00002 0.00002 -3.12567 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.026386D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699189 2.560512 2 9 0 -3.564200 -1.141141 1.726116 3 9 0 -6.997825 -1.095859 -1.446828 4 8 0 -0.865136 0.299107 -1.248619 5 7 0 -2.138686 2.031013 0.744904 6 7 0 1.551832 -1.018684 0.226076 7 7 0 -1.836907 2.740397 -0.362823 8 7 0 -3.519361 3.728116 0.763303 9 7 0 8.662036 0.908771 -1.677665 10 6 0 -1.555351 -0.206454 -0.134778 11 6 0 -0.883254 -1.559372 0.254229 12 6 0 -1.436224 0.798078 1.034081 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502906 -0.946773 15 6 0 0.480489 -1.380394 0.864380 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507677 -0.230942 -1.770222 18 6 0 2.651607 -0.963623 1.052157 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838470 -0.441989 -2.116406 21 6 0 -3.143252 2.630362 1.400125 22 6 0 2.402606 -1.301810 2.359315 23 6 0 -5.711750 -0.886720 -1.136791 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694764 3.745800 -0.308715 26 6 0 5.110004 -0.509808 1.272888 27 6 0 4.036724 -0.229548 -0.871130 28 6 0 6.322521 -0.131790 0.722079 29 6 0 5.244368 0.149956 -1.433823 30 6 0 6.396698 0.200973 -0.638269 31 6 0 7.645468 0.591178 -1.211234 32 1 0 -1.524012 -2.012516 1.016872 33 1 0 -0.379408 1.029944 1.189496 34 1 0 -1.852706 0.390278 1.955065 35 1 0 -0.145844 -2.084453 -1.712893 36 1 0 -1.791227 -2.664026 -1.378802 37 1 0 -0.399241 -3.470723 -0.634992 38 1 0 -1.068409 1.252706 -1.303733 39 1 0 -2.801786 0.108826 -2.519677 40 1 0 -5.983362 -1.475475 0.925895 41 1 0 -5.196847 -0.267896 -3.124663 42 1 0 -3.555732 2.243186 2.321514 43 1 0 3.085090 -1.341502 3.196203 44 1 0 -2.716514 4.514515 -1.069104 45 1 0 5.073551 -0.764620 2.326794 46 1 0 3.139911 -0.270848 -1.478756 47 1 0 7.214246 -0.092786 1.338422 48 1 0 5.301341 0.407594 -2.486083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055909 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815574 7 N 5.912195 4.734295 6.521273 2.772882 1.349577 8 N 7.136049 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855688 15.789334 9.556295 11.125820 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653917 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918417 4.078984 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657664 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124280 5.859809 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128795 5.189850 6.622878 25 C 7.053719 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708950 12.423358 6.535643 7.699224 27 C 4.973003 8.083981 11.083465 4.944715 6.771809 28 C 6.072588 9.988701 13.530159 7.465369 8.733285 29 C 6.289889 9.446852 12.305426 6.114129 7.924311 30 C 6.761257 10.325264 13.481423 7.288099 8.838269 31 C 8.185532 11.716895 14.742036 8.515697 10.081135 32 H 2.767225 2.329097 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939815 6.928040 2.532644 5.191266 36 H 4.786750 3.886274 5.438054 3.107209 5.164711 37 H 3.830543 4.584621 7.059770 3.847753 5.932864 38 H 5.192014 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436312 6.098986 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168656 6.683604 44 H 7.988065 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666795 12.651800 7.013065 7.895208 46 H 4.905287 7.481559 10.171300 4.051939 6.173072 47 H 6.770904 10.836248 14.517119 8.492513 9.609377 48 H 7.114108 9.936751 12.434223 6.290351 8.272168 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738318 12.739445 0.000000 10 C 3.231798 2.969042 4.488288 10.393230 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589146 2.425797 3.605261 10.456609 1.545803 13 C 4.669999 3.409157 4.386775 11.831900 1.533403 14 C 3.018413 5.376603 7.010243 10.085076 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661409 12.931005 2.574527 17 C 5.495850 3.687967 4.700322 12.223315 2.546930 18 C 1.376571 5.989048 7.757365 6.861708 4.436284 19 C 6.849445 5.215236 5.204193 14.225847 3.864169 20 C 6.830501 4.712962 5.236654 13.575003 3.842030 21 C 6.061166 2.196960 1.323656 12.320775 3.595119 22 C 2.314019 6.459330 7.932030 7.769449 4.804761 23 C 7.391511 5.363713 5.451022 14.495588 4.329254 24 C 2.453373 6.717383 8.618591 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785570 4.116895 26 C 3.743709 7.842127 9.627337 4.830638 6.819128 27 C 2.828655 6.601401 8.684982 4.831126 5.640395 28 C 4.877712 8.717955 10.571813 3.509255 7.924686 29 C 4.213764 7.615896 9.717692 3.509376 6.931862 30 C 5.070245 8.620719 10.617597 2.590961 7.978382 31 C 6.464513 9.759835 11.764038 1.162684 9.297852 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731235 4.161860 9.485938 2.159913 34 H 4.070068 3.300896 3.916529 11.136668 2.193617 35 H 2.788829 5.287869 7.162270 9.302655 2.829140 36 H 4.056948 5.499281 6.959493 11.051014 2.764578 37 H 3.249710 6.381142 7.969546 10.117998 3.498893 38 H 3.790144 1.920709 4.050612 9.743700 1.932024 39 H 5.269196 3.536690 4.938839 11.522505 2.709380 40 H 7.581395 6.052063 5.759783 15.064888 4.726809 41 H 7.572041 5.288363 5.822229 13.983812 4.712078 42 H 6.412320 3.226026 2.152757 12.924703 4.004451 43 H 3.358086 7.318102 8.674031 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951700 4.950637 45 H 4.108536 8.202049 9.821778 5.631443 7.093182 46 H 2.446980 5.922974 8.084828 5.650215 4.884251 47 H 5.844445 9.635587 11.407909 3.492276 8.893204 48 H 4.842406 7.804151 9.969411 3.492706 7.274607 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581608 7.045898 5.325874 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679872 8.326093 6.620463 4.728341 27 C 5.219296 5.885491 7.081132 5.345117 4.121074 28 C 7.360711 7.820494 9.434410 7.690334 5.975667 29 C 6.581722 7.151288 8.351134 6.619093 5.506201 30 C 7.542749 8.031684 9.450555 7.694304 6.305570 31 C 8.916925 9.357424 10.751293 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818380 8.580521 6.945467 4.859429 46 H 4.566113 5.328974 6.253279 4.559608 3.714015 47 H 8.300353 8.701546 10.409953 8.675429 6.872128 48 H 7.044677 7.611755 8.613064 6.933253 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827753 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797893 1.469647 9.267846 9.165724 25 C 4.878311 4.314082 7.253573 5.543563 5.039919 26 C 9.117099 9.143452 2.509658 10.483534 10.510187 27 C 8.136409 7.597786 2.481219 9.433189 8.964648 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457600 8.766785 3.760660 10.737427 10.123237 30 C 10.474945 9.978201 4.270776 11.795611 11.350210 31 C 11.821733 11.197366 5.699034 13.127684 12.559279 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167405 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988110 36 H 3.345345 3.003216 5.342257 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101123 4.363318 5.343286 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764072 4.861776 7.957793 6.324347 5.492400 45 H 9.227916 9.524065 2.744105 10.599314 10.867118 46 H 7.388451 6.654094 2.669063 8.637363 8.005651 47 H 11.240174 11.164335 4.653813 12.608159 12.542955 48 H 9.807952 8.861093 4.628225 11.031365 10.182053 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831967 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590004 7.959533 0.000000 26 C 8.831370 3.022846 11.093195 1.402964 9.029179 27 C 8.055417 3.775693 9.774211 1.402382 7.837898 28 C 9.883830 4.406271 12.200369 2.424425 9.869634 29 C 9.194337 4.956927 11.009062 2.425332 8.787819 30 C 10.053240 5.215040 12.167420 2.801321 9.763662 31 C 11.286007 6.619655 13.438936 4.229598 10.848345 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813811 6.125282 4.665772 3.870579 34 H 2.644134 4.597201 5.107105 6.059902 4.134403 35 H 6.395687 4.867237 5.722391 4.890383 6.516176 36 H 6.130330 5.780777 4.311367 6.390268 6.561046 37 H 6.992462 4.639008 5.928881 5.348560 7.579847 38 H 3.676106 5.656096 5.115235 5.628946 3.138567 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014879 8.509366 2.162193 9.983307 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933268 5.138540 8.219872 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460012 44 H 3.135160 8.472843 6.176516 8.523593 1.081474 45 H 8.938706 2.724625 11.328462 2.165072 9.361438 46 H 7.495539 4.041941 8.879648 2.146511 7.179546 47 H 10.709674 5.065160 13.184778 3.407462 10.753431 48 H 9.557952 5.899373 11.170676 3.408667 8.934329 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701880 5.033362 6.817915 6.267618 7.067074 34 H 7.053712 6.561780 8.284151 7.868340 8.649502 35 H 6.246466 4.652216 7.182042 5.841648 7.013048 36 H 7.700591 6.336357 8.755503 7.577672 8.706246 37 H 6.539021 5.498978 7.627070 6.752612 7.724386 38 H 6.922299 5.333537 7.787593 6.409691 7.568144 39 H 8.795606 7.042544 9.686065 8.119197 9.389371 40 H 11.140722 10.255913 12.380702 11.587589 12.590591 41 H 11.208397 9.504668 12.145443 10.585486 11.866435 42 H 9.152790 8.599580 10.284871 9.794177 10.582145 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590783 8.255395 10.319914 9.086144 10.091723 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387769 3.255224 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030418 2.473889 4.856455 4.871169 1.774211 38 H 8.739442 4.031682 2.596255 3.461022 3.486426 39 H 10.539915 4.317403 4.524858 4.582934 3.537711 40 H 13.949315 4.492493 6.144177 4.647854 6.435112 41 H 13.012467 5.803941 6.595762 6.117198 5.550280 42 H 11.860705 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653319 5.377854 5.923692 44 H 11.080769 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852237 7.031715 6.730758 46 H 4.595074 5.568998 4.604046 6.095444 3.760342 47 H 2.674790 8.952425 7.677649 9.100727 8.212685 48 H 2.674674 8.044443 6.794712 8.420480 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929328 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655060 43 H 6.816025 5.599303 6.650632 8.332469 9.349282 44 H 7.244550 8.325996 3.662061 4.639130 7.108607 45 H 8.028970 6.785766 7.414446 9.288278 11.167952 46 H 5.482099 4.845280 4.479041 6.044124 9.511445 47 H 9.751570 8.559790 8.797370 10.735291 13.276252 48 H 7.808037 7.138943 6.533443 8.108702 11.938679 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766180 4.166474 9.281399 0.000000 45 H 11.638135 9.138460 2.245583 10.004323 0.000000 46 H 8.497679 8.099015 4.796306 7.573983 4.297090 47 H 13.190338 11.064161 4.696868 11.209076 2.451696 48 H 10.539261 10.243540 6.345035 9.119244 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635678856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000002925 -0.000001937 2 9 0.000000301 -0.000002233 -0.000000703 3 9 -0.000000146 0.000001185 -0.000000232 4 8 -0.000000192 0.000001357 0.000000567 5 7 -0.000000050 -0.000001008 0.000002730 6 7 0.000000006 -0.000000201 -0.000001179 7 7 -0.000000234 0.000000258 0.000003497 8 7 -0.000000141 -0.000001117 0.000004855 9 7 -0.000000288 0.000002460 0.000000015 10 6 -0.000000037 -0.000000007 0.000000100 11 6 0.000000134 -0.000000341 -0.000001519 12 6 0.000000096 -0.000001314 0.000001215 13 6 -0.000000071 0.000000327 -0.000000040 14 6 0.000000033 0.000001015 -0.000002647 15 6 0.000000285 -0.000000962 -0.000001623 16 6 0.000000156 -0.000000770 -0.000000494 17 6 -0.000000183 0.000001771 0.000000376 18 6 0.000000163 -0.000001034 -0.000001470 19 6 0.000000091 -0.000000557 -0.000000455 20 6 -0.000000228 0.000002104 0.000000219 21 6 0.000000037 -0.000001830 0.000003522 22 6 0.000000418 -0.000002586 -0.000001640 23 6 -0.000000104 0.000000913 -0.000000151 24 6 0.000000092 -0.000000322 -0.000001082 25 6 -0.000000294 0.000000175 0.000004746 26 6 0.000000225 -0.000001151 -0.000001115 27 6 -0.000000100 0.000001235 -0.000000708 28 6 0.000000129 -0.000000413 -0.000000938 29 6 -0.000000178 0.000001944 -0.000000370 30 6 -0.000000099 0.000001125 -0.000000499 31 6 -0.000000229 0.000001843 -0.000000203 32 1 0.000000271 -0.000001279 -0.000002016 33 1 0.000000067 -0.000001402 0.000001340 34 1 0.000000236 -0.000002368 0.000000789 35 1 -0.000000098 0.000001926 -0.000002260 36 1 -0.000000009 0.000001439 -0.000002712 37 1 0.000000135 0.000000680 -0.000003823 38 1 -0.000000248 0.000001403 0.000001679 39 1 -0.000000356 0.000002681 0.000000598 40 1 0.000000207 -0.000001467 -0.000000796 41 1 -0.000000405 0.000003226 0.000000476 42 1 0.000000160 -0.000002905 0.000003144 43 1 0.000000533 -0.000003486 -0.000001803 44 1 -0.000000435 0.000001030 0.000005636 45 1 0.000000340 -0.000002350 -0.000001417 46 1 -0.000000180 0.000001857 -0.000000611 47 1 0.000000164 -0.000001077 -0.000000933 48 1 -0.000000361 0.000003154 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001527 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 0.000000022 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 105 Trust test= 0.00D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 ITU= 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00061 0.00169 0.00277 0.00309 0.00498 Eigenvalues --- 0.00546 0.01029 0.01235 0.01458 0.01516 Eigenvalues --- 0.01812 0.01872 0.01913 0.02006 0.02067 Eigenvalues --- 0.02097 0.02138 0.02166 0.02171 0.02182 Eigenvalues --- 0.02193 0.02209 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02325 0.02474 Eigenvalues --- 0.02520 0.02934 0.03435 0.03935 0.04606 Eigenvalues --- 0.04911 0.05091 0.05385 0.05599 0.05678 Eigenvalues --- 0.05767 0.05882 0.06064 0.06752 0.07154 Eigenvalues --- 0.07521 0.08452 0.08879 0.09290 0.12189 Eigenvalues --- 0.12824 0.14128 0.14472 0.15114 0.15394 Eigenvalues --- 0.15947 0.15968 0.16003 0.16010 0.16031 Eigenvalues --- 0.16048 0.16069 0.16208 0.16329 0.16842 Eigenvalues --- 0.18761 0.19074 0.20119 0.21336 0.21391 Eigenvalues --- 0.21945 0.22384 0.22701 0.23384 0.23499 Eigenvalues --- 0.24074 0.24447 0.24570 0.24765 0.24985 Eigenvalues --- 0.25166 0.25696 0.25982 0.26984 0.27485 Eigenvalues --- 0.27976 0.28727 0.30141 0.30581 0.31466 Eigenvalues --- 0.32907 0.33240 0.33989 0.34444 0.34462 Eigenvalues --- 0.34501 0.34620 0.34805 0.35144 0.35228 Eigenvalues --- 0.35383 0.35421 0.35442 0.35516 0.35596 Eigenvalues --- 0.35765 0.35831 0.35953 0.36154 0.36445 Eigenvalues --- 0.37535 0.41124 0.42029 0.42530 0.42917 Eigenvalues --- 0.43413 0.43766 0.45052 0.45602 0.46251 Eigenvalues --- 0.46315 0.46596 0.47395 0.47733 0.47937 Eigenvalues --- 0.48267 0.49513 0.49989 0.51677 0.52318 Eigenvalues --- 0.53409 0.54736 0.55709 0.57357 0.61243 Eigenvalues --- 0.64004 0.65080 1.27124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.01557292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.12945765D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008467 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 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 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0.00001 0.00001 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.076999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699167 2.560498 2 9 0 -3.564200 -1.141184 1.726096 3 9 0 -6.997822 -1.095855 -1.446850 4 8 0 -0.865141 0.299141 -1.248604 5 7 0 -2.138708 2.031005 0.744945 6 7 0 1.551837 -1.018681 0.226059 7 7 0 -1.836933 2.740410 -0.362771 8 7 0 -3.519387 3.728105 0.763376 9 7 0 8.662069 0.908694 -1.677674 10 6 0 -1.555356 -0.206443 -0.134775 11 6 0 -0.883249 -1.559364 0.254210 12 6 0 -1.436239 0.798069 1.034102 13 6 0 -3.029950 -0.451148 -0.476847 14 6 0 -0.800249 -2.502876 -0.946808 15 6 0 0.480493 -1.380386 0.864363 16 6 0 -3.962137 -0.902189 0.458124 17 6 0 -3.507679 -0.230910 -1.770222 18 6 0 2.651610 -0.963611 1.052143 19 6 0 -5.296485 -1.126438 0.164159 20 6 0 -4.838470 -0.441957 -2.116412 21 6 0 -3.143274 2.630340 1.400178 22 6 0 2.402604 -1.301785 2.359303 23 6 0 -5.711749 -0.886714 -1.136807 24 6 0 3.948699 -0.565167 0.487638 25 6 0 -2.694792 3.745809 -0.308643 26 6 0 5.109978 -0.509664 1.272914 27 6 0 4.036770 -0.229705 -0.871179 28 6 0 6.322502 -0.131666 0.722106 29 6 0 5.244420 0.149779 -1.433871 30 6 0 6.396718 0.200935 -0.638279 31 6 0 7.645496 0.591118 -1.211243 32 1 0 -1.524003 -2.012524 1.016845 33 1 0 -0.379426 1.029940 1.189526 34 1 0 -1.852722 0.390251 1.955078 35 1 0 -0.145837 -2.084408 -1.712921 36 1 0 -1.791217 -2.663993 -1.378840 37 1 0 -0.399228 -3.470697 -0.635043 38 1 0 -1.068421 1.252740 -1.303704 39 1 0 -2.801790 0.108877 -2.519669 40 1 0 -5.983360 -1.475516 0.925866 41 1 0 -5.196848 -0.267845 -3.124665 42 1 0 -3.555751 2.243147 2.321561 43 1 0 3.085087 -1.341479 3.196193 44 1 0 -2.716545 4.514537 -1.069019 45 1 0 5.073493 -0.764339 2.326852 46 1 0 3.139982 -0.271111 -1.478834 47 1 0 7.214201 -0.092549 1.338480 48 1 0 5.301423 0.407291 -2.486160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430591 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595107 4.267119 6.292463 0.000000 5 N 5.055879 3.613512 6.179984 2.931819 0.000000 6 N 2.560021 5.332819 8.712133 3.122991 4.815595 7 N 5.912166 4.734299 6.521268 2.772882 1.349577 8 N 7.136016 4.963750 6.344698 4.780259 2.187867 9 N 9.345860 12.855711 15.789353 9.556327 11.125891 10 C 3.848748 2.893447 5.668601 1.404503 2.473940 11 C 2.830175 3.086879 6.363682 2.390150 3.835067 12 C 3.653889 2.961043 6.377560 2.405376 1.448173 13 C 5.007995 2.369500 4.135282 2.417632 2.906574 14 C 3.918430 4.078976 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832487 3.015986 4.302564 16 C 5.222123 1.350269 3.589125 3.734635 3.465658 17 C 6.248908 3.613314 3.610235 2.745186 3.649165 18 C 2.535307 6.254762 9.968650 4.388111 5.657671 19 C 6.530298 2.332525 2.343253 4.864667 4.503145 20 C 7.395832 4.108229 2.353443 4.133965 4.646678 21 C 5.937828 3.808910 6.070225 4.200051 1.340778 22 C 1.710429 6.002457 10.143826 5.124267 5.859791 23 C 7.489972 3.587887 1.339347 4.990828 4.982037 24 C 3.975775 7.636048 11.128801 5.189858 6.622903 25 C 7.053688 5.364581 6.576723 4.013810 2.088021 26 C 4.698068 8.708936 12.423347 6.535615 7.699169 27 C 4.973005 8.084020 11.083494 4.944781 6.771941 28 C 6.072585 9.988694 13.530154 7.465353 8.733255 29 C 6.289890 9.446892 12.305457 6.114194 7.924445 30 C 6.761256 10.325282 13.481438 7.288123 8.838324 31 C 8.185532 11.716916 14.742054 8.515725 10.081200 32 H 2.767227 2.329093 6.072295 3.303053 4.099014 33 H 3.256666 3.891591 7.434558 2.591228 2.072404 34 H 3.393014 2.308004 6.344579 3.353684 2.058709 35 H 4.383511 4.939810 6.928040 2.532646 5.191268 36 H 4.786762 3.886264 5.438053 3.107208 5.164709 37 H 3.830568 4.584611 7.059770 3.847754 5.932864 38 H 5.191992 4.597769 6.379200 0.976581 2.438887 39 H 6.457612 4.491152 4.495443 2.324309 3.846031 40 H 6.933697 2.569918 2.608267 5.837285 5.206704 41 H 8.351579 5.192123 2.596955 4.754447 5.441582 42 H 5.843684 3.436327 6.098992 4.874897 2.130430 43 H 2.445227 6.812806 11.103298 6.168643 6.683584 44 H 7.988033 6.365404 7.067431 4.607549 3.129264 45 H 4.428411 8.666756 12.651773 7.013005 7.895076 46 H 4.905292 7.481622 10.171347 4.052061 6.173289 47 H 6.770901 10.836227 14.517103 8.492478 9.609301 48 H 7.114110 9.936808 12.434269 6.290449 8.272366 6 7 8 9 10 6 N 0.000000 7 N 5.095218 0.000000 8 N 6.966922 2.252643 0.000000 9 N 7.608835 10.738398 12.739532 0.000000 10 C 3.231808 2.969042 4.488292 10.393259 0.000000 11 C 2.494550 4.447272 5.930075 10.046720 1.559945 12 C 3.589167 2.425798 3.605261 10.456663 1.545803 13 C 4.670005 3.409156 4.386782 11.831926 1.533402 14 C 3.018404 5.376603 7.010247 10.085060 2.550135 15 C 1.298477 4.884391 6.488907 8.867921 2.553644 16 C 5.520085 4.296380 4.661419 12.931028 2.574526 17 C 5.495855 3.687961 4.700325 12.223339 2.546930 18 C 1.376571 5.989053 7.757370 6.861709 4.436286 19 C 6.849450 5.215234 5.204203 14.225869 3.864169 20 C 6.830506 4.712955 5.236657 13.575025 3.842030 21 C 6.061187 2.196960 1.323656 12.320851 3.595122 22 C 2.314019 6.459310 7.932008 7.769447 4.804752 23 C 7.391516 5.363708 5.451027 14.495609 4.329254 24 C 2.453374 6.717408 8.618615 5.392281 5.550739 25 C 6.404697 1.322755 1.352588 11.785659 4.116897 26 C 3.743711 7.842067 9.627266 4.830638 6.819106 27 C 2.828658 6.601548 8.685133 4.831126 5.640452 28 C 4.877714 8.717921 10.571769 3.509255 7.924675 29 C 4.213767 7.616048 9.717851 3.509375 6.931919 30 C 5.070248 8.620780 10.617660 2.590961 7.978406 31 C 6.464516 9.759908 11.764115 1.162684 9.297879 32 H 3.327741 4.958997 6.082814 10.933893 2.142228 33 H 2.975718 2.731237 4.161857 9.485998 2.159914 34 H 4.070089 3.300896 3.916528 11.136719 2.193617 35 H 2.788819 5.287871 7.162276 9.302640 2.829142 36 H 4.056940 5.499278 6.959495 11.050999 2.764576 37 H 3.249698 6.381142 7.969549 10.117967 3.498893 38 H 3.790156 1.920709 4.050615 9.743750 1.932024 39 H 5.269201 3.536682 4.938840 11.522531 2.709381 40 H 7.581400 6.052063 5.759794 15.064908 4.726809 41 H 7.572045 5.288354 5.822229 13.983834 4.712078 42 H 6.412340 3.226026 2.152757 12.924773 4.004455 43 H 3.358087 7.318081 8.674005 7.740839 5.823861 44 H 7.107237 2.102387 2.149581 11.951795 4.950639 45 H 4.108537 8.201909 9.821614 5.631443 7.093130 46 H 2.446983 5.923220 8.085074 5.650215 4.884350 47 H 5.844447 9.635503 11.407806 3.492276 8.893176 48 H 4.842409 7.804380 9.969653 3.492706 7.274689 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906603 3.871116 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812291 4.486720 17 C 3.570818 3.635092 1.396262 3.629052 4.916080 18 C 3.672445 4.451331 5.905976 4.275567 2.218719 19 C 4.435333 4.400230 2.450323 4.831663 5.824796 20 C 4.744704 4.799852 2.441106 4.682157 6.169038 21 C 4.896384 2.530849 3.609936 6.111303 5.431824 22 C 3.910831 4.571899 6.187081 4.757232 2.436296 23 C 5.069694 5.082453 2.795945 5.174061 6.526274 24 C 4.938688 5.581630 7.045905 5.325867 3.582591 25 C 5.634123 3.475067 4.213677 6.560687 6.142984 26 C 6.169149 6.679832 8.326075 6.620487 4.728341 27 C 5.219299 5.885596 7.081177 5.345071 4.121077 28 C 7.360713 7.820474 9.434401 7.690351 5.975668 29 C 6.581726 7.151390 8.351180 6.619051 5.506204 30 C 7.542753 8.031728 9.450574 7.694292 6.305572 31 C 8.916929 9.357474 10.751316 8.998519 7.715714 32 H 1.094319 2.812017 2.633798 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762938 1.089940 2.829855 4.230701 3.125493 35 H 2.165422 4.185684 3.537447 1.091009 2.744144 36 H 2.170591 4.234876 2.691605 1.092990 3.440969 37 H 2.162924 4.699341 4.007917 1.093020 2.718736 38 H 3.220141 2.409845 2.726632 3.782056 3.746065 39 H 3.762742 3.868980 2.130447 3.647096 4.943981 40 H 5.144830 5.084999 3.426304 5.605980 6.464845 41 H 5.629560 5.707337 3.426366 5.391522 7.027253 42 H 5.086776 2.870214 3.920048 6.387469 5.616465 43 H 4.944737 5.449284 7.188713 5.797338 3.496120 44 H 6.481063 4.458075 5.010680 7.275384 6.979193 45 H 6.356940 6.818279 8.580478 6.945517 4.859428 46 H 4.566117 5.329146 6.253355 4.559523 3.714020 47 H 8.300354 8.701492 10.409930 8.675461 6.872127 48 H 7.044681 7.611902 8.613132 6.933187 6.137032 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814648 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758262 1.391184 8.149427 2.424726 0.000000 21 C 3.746567 4.286138 6.827759 4.503048 4.967807 22 C 6.654628 7.289115 1.372965 8.007832 8.555962 23 C 2.367528 2.385208 8.645414 1.386515 1.385659 24 C 7.918067 7.797899 1.469648 9.267853 9.165730 25 C 4.878317 4.314081 7.253578 5.543567 5.039917 26 C 9.117084 9.143434 2.509658 10.483521 10.510173 27 C 8.136448 7.597828 2.481220 9.433223 8.964683 28 C 10.316840 10.141696 3.778426 11.674833 11.520450 29 C 9.457641 8.766829 3.760660 10.737463 10.123275 30 C 10.474963 9.978220 4.270776 11.795628 11.350227 31 C 11.821755 11.197388 5.699035 13.127703 12.559299 32 H 2.736697 3.857054 4.305486 3.967851 4.823865 33 H 4.135685 4.487295 3.630468 5.466152 5.742715 34 H 2.891523 4.123419 4.789284 4.167402 5.117059 35 H 4.547002 3.839365 4.089923 5.565098 4.988112 36 H 3.345338 3.003217 5.342255 4.126963 3.842813 37 H 4.526208 4.631125 4.294146 5.487932 5.574458 38 H 4.015140 2.892894 4.929590 5.068692 4.212572 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842302 2.165450 8.917853 3.400511 1.084124 42 H 3.678408 4.781836 7.101130 4.363329 5.343291 43 H 7.573200 8.328457 2.219828 8.915728 9.582049 44 H 5.764077 4.861774 7.957796 6.324351 5.492398 45 H 9.227879 9.524026 2.744104 10.599283 10.867085 46 H 7.388515 6.654165 2.669065 8.637418 8.005710 47 H 11.240154 11.164312 4.653813 12.608141 12.542936 48 H 9.808011 8.861159 4.628225 11.031418 10.182111 21 22 23 24 25 21 C 0.000000 22 C 6.865733 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831991 2.536956 9.801351 0.000000 25 C 2.089372 7.653730 5.590005 7.959558 0.000000 26 C 8.831308 3.022842 11.093183 1.402964 9.029109 27 C 8.055554 3.775694 9.774244 1.402382 7.838054 28 C 9.883794 4.406267 12.200363 2.424425 9.869592 29 C 9.194478 4.956927 11.009096 2.425332 8.787984 30 C 10.053297 5.215038 12.167436 2.801321 9.763727 31 C 11.286076 6.619652 13.438955 4.229598 10.848425 32 H 4.932056 4.210177 4.841785 5.685541 6.023792 33 H 3.200705 3.813792 6.125280 4.665799 3.870578 34 H 2.644133 4.597193 5.107101 6.059925 4.134402 35 H 6.395692 4.867243 5.722391 4.890376 6.516180 36 H 6.130332 5.780784 4.311365 6.390262 6.561047 37 H 6.992465 4.639025 5.928879 5.348550 7.579849 38 H 3.676108 5.656079 5.115234 5.628960 3.138570 39 H 4.673284 7.271867 3.372147 7.420737 4.257623 40 H 5.014889 8.509366 2.162193 9.983315 6.292926 41 H 5.752464 9.428394 2.144692 9.837590 5.504514 42 H 1.081204 6.933250 5.138547 8.219895 3.149161 43 H 7.602204 1.080621 9.816619 2.946991 8.459987 44 H 3.135160 8.472819 6.176517 8.523617 1.081474 45 H 8.938559 2.724619 11.328431 2.165072 9.361278 46 H 7.495761 4.041945 8.879701 2.146511 7.179804 47 H 10.709585 5.065155 13.184761 3.407462 10.753332 48 H 9.558163 5.899373 11.170728 3.408667 8.934581 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385297 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806899 6.137204 8.074165 7.516190 8.389080 33 H 5.701832 5.033487 6.817891 6.267738 7.067125 34 H 7.053679 6.561874 8.284136 7.868432 8.649544 35 H 6.246488 4.652166 7.182058 5.841603 7.013036 36 H 7.700612 6.336317 8.755518 7.577633 8.706235 37 H 6.539065 5.498897 7.627099 6.752535 7.724363 38 H 6.922257 5.333638 7.787569 6.409792 7.568183 39 H 8.795587 7.042589 9.686055 8.119244 9.389390 40 H 11.140712 10.255945 12.380698 11.587622 12.590606 41 H 11.208383 9.504702 12.145436 10.585522 11.866450 42 H 9.152731 8.599707 10.284837 9.794308 10.582199 43 H 2.913949 4.322644 4.250366 5.322035 5.296142 44 H 9.590709 8.255557 10.319869 9.086319 10.091792 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396423 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387826 3.255221 0.000000 34 H 10.014094 2.600321 1.779290 0.000000 35 H 8.253180 3.058780 4.263558 4.742532 0.000000 36 H 9.983756 2.497023 4.715379 4.521858 1.776177 37 H 9.030390 2.473888 4.856457 4.871169 1.774211 38 H 8.739487 4.031682 2.596256 3.461022 3.486428 39 H 10.539939 4.317409 4.524857 4.582931 3.537715 40 H 13.949334 4.492495 6.144176 4.647852 6.435109 41 H 13.012486 5.803947 6.595759 6.117194 5.550283 42 H 11.860768 4.892956 3.583632 2.543195 6.828784 43 H 6.630064 5.142331 4.653299 5.377845 5.923698 44 H 11.080854 6.955251 4.765035 5.186625 7.111204 45 H 4.579364 6.841128 5.852117 7.031625 6.730806 46 H 4.595074 5.568994 4.604249 6.095592 3.760245 47 H 2.674790 8.952428 7.677586 9.100680 8.212716 48 H 2.674674 8.044439 6.794880 8.420610 6.039793 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164104 4.705047 2.406566 0.000000 40 H 4.929321 6.131860 6.047395 4.950192 0.000000 41 H 4.515280 6.282805 4.761511 2.498848 4.299288 42 H 6.394261 7.166112 4.506690 5.344256 4.655073 43 H 6.816033 5.599320 6.650614 8.332462 9.349282 44 H 7.244551 8.325998 3.662063 4.639126 7.108613 45 H 8.029015 6.785858 7.414354 9.288237 11.167924 46 H 5.482025 4.845136 4.479224 6.044202 9.511495 47 H 9.751600 8.559847 8.797315 10.735266 13.276236 48 H 7.807976 7.138827 6.533598 8.108775 11.938727 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473604 7.597055 0.000000 44 H 5.766174 4.166474 9.281373 0.000000 45 H 11.638103 9.138317 2.245574 10.004157 0.000000 46 H 8.497735 8.099218 4.796309 7.574251 4.297091 47 H 13.190319 11.064076 4.696862 11.208969 2.451696 48 H 10.539316 10.243734 6.345035 9.119516 4.958805 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760698 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2624656325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000004 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2971 288. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3223 496. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002724 -0.000001897 2 9 0.000000298 -0.000002238 -0.000000680 3 9 -0.000000103 0.000001190 -0.000000244 4 8 -0.000000257 0.000001345 0.000000684 5 7 -0.000000020 -0.000001046 0.000002660 6 7 0.000000062 -0.000000151 -0.000001163 7 7 -0.000000163 0.000000313 0.000003542 8 7 -0.000000137 -0.000001134 0.000004865 9 7 -0.000000271 0.000002482 0.000000018 10 6 0.000000180 0.000000162 -0.000000168 11 6 0.000000120 -0.000000482 -0.000001445 12 6 0.000000065 -0.000001278 0.000001242 13 6 -0.000000060 0.000000288 0.000000219 14 6 -0.000000019 0.000000947 -0.000002664 15 6 0.000000256 -0.000001028 -0.000001705 16 6 0.000000125 -0.000000766 -0.000000493 17 6 -0.000000318 0.000001781 0.000000160 18 6 0.000000209 -0.000000952 -0.000001265 19 6 0.000000028 -0.000000556 -0.000000564 20 6 -0.000000207 0.000002093 0.000000237 21 6 -0.000000038 -0.000001719 0.000003527 22 6 0.000000355 -0.000002780 -0.000001694 23 6 -0.000000106 0.000000889 -0.000000082 24 6 0.000000063 -0.000000330 -0.000001078 25 6 -0.000000295 0.000000057 0.000004704 26 6 0.000000410 -0.000001131 -0.000001183 27 6 -0.000000187 0.000001218 -0.000000614 28 6 -0.000000022 -0.000000533 -0.000000777 29 6 -0.000000111 0.000002024 -0.000000414 30 6 -0.000000107 0.000001160 -0.000000579 31 6 -0.000000228 0.000001807 -0.000000236 32 1 0.000000218 -0.000001262 -0.000001981 33 1 0.000000107 -0.000001422 0.000001293 34 1 0.000000216 -0.000002387 0.000000797 35 1 -0.000000078 0.000001954 -0.000002260 36 1 -0.000000003 0.000001424 -0.000002710 37 1 0.000000158 0.000000687 -0.000003823 38 1 -0.000000267 0.000001410 0.000001684 39 1 -0.000000322 0.000002692 0.000000598 40 1 0.000000242 -0.000001452 -0.000000777 41 1 -0.000000393 0.000003217 0.000000497 42 1 0.000000152 -0.000002932 0.000003166 43 1 0.000000497 -0.000003480 -0.000001915 44 1 -0.000000445 0.000001025 0.000005652 45 1 0.000000295 -0.000002387 -0.000001446 46 1 -0.000000174 0.000001924 -0.000000608 47 1 0.000000188 -0.000001105 -0.000000974 48 1 -0.000000341 0.000003189 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001529 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 0.000000052 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 106 DE= -4.82D-11 DEPred=-2.08D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 ITU= -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00073 0.00176 0.00275 0.00310 0.00497 Eigenvalues --- 0.00548 0.01029 0.01238 0.01452 0.01510 Eigenvalues --- 0.01811 0.01871 0.01909 0.02005 0.02063 Eigenvalues --- 0.02094 0.02138 0.02166 0.02171 0.02180 Eigenvalues --- 0.02194 0.02208 0.02215 0.02230 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02325 0.02474 Eigenvalues --- 0.02520 0.02924 0.03431 0.03931 0.04659 Eigenvalues --- 0.04915 0.05093 0.05384 0.05597 0.05671 Eigenvalues --- 0.05747 0.05871 0.06062 0.06744 0.07143 Eigenvalues --- 0.07478 0.08451 0.08909 0.09295 0.12156 Eigenvalues --- 0.12767 0.14060 0.14459 0.15083 0.15394 Eigenvalues --- 0.15948 0.15965 0.16003 0.16011 0.16031 Eigenvalues --- 0.16047 0.16074 0.16206 0.16335 0.16853 Eigenvalues --- 0.18762 0.18995 0.20064 0.21281 0.21409 Eigenvalues --- 0.21941 0.22395 0.22690 0.23380 0.23488 Eigenvalues --- 0.24068 0.24429 0.24534 0.24734 0.24986 Eigenvalues --- 0.25166 0.25704 0.25980 0.26972 0.27479 Eigenvalues --- 0.28045 0.28675 0.30108 0.30584 0.31468 Eigenvalues --- 0.32892 0.33163 0.33950 0.34447 0.34463 Eigenvalues --- 0.34502 0.34620 0.34795 0.35137 0.35227 Eigenvalues --- 0.35381 0.35421 0.35443 0.35516 0.35597 Eigenvalues --- 0.35758 0.35822 0.35956 0.36145 0.36397 Eigenvalues --- 0.37533 0.41083 0.42021 0.42526 0.42915 Eigenvalues --- 0.43413 0.43725 0.45118 0.45608 0.46234 Eigenvalues --- 0.46338 0.46589 0.47402 0.47734 0.47944 Eigenvalues --- 0.48252 0.49507 0.50000 0.51724 0.52314 Eigenvalues --- 0.53442 0.54730 0.55728 0.57377 0.61167 Eigenvalues --- 0.64017 0.65026 1.27115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.13897395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29028 0.70972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 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 0.000434 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.225503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699198 2.560504 2 9 0 -3.564199 -1.141147 1.726113 3 9 0 -6.997827 -1.095853 -1.446826 4 8 0 -0.865138 0.299110 -1.248620 5 7 0 -2.138686 2.031010 0.744911 6 7 0 1.551831 -1.018684 0.226071 7 7 0 -1.836909 2.740398 -0.362815 8 7 0 -3.519357 3.728116 0.763320 9 7 0 8.662040 0.908768 -1.677660 10 6 0 -1.555352 -0.206454 -0.134780 11 6 0 -0.883254 -1.559373 0.254222 12 6 0 -1.436223 0.798074 1.034082 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800259 -2.502902 -0.946783 15 6 0 0.480489 -1.380397 0.864374 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507679 -0.230936 -1.770222 18 6 0 2.651607 -0.963625 1.052152 19 6 0 -5.296487 -1.126418 0.164180 20 6 0 -4.838473 -0.441981 -2.116404 21 6 0 -3.143248 2.630359 1.400137 22 6 0 2.402605 -1.301816 2.359309 23 6 0 -5.711752 -0.886715 -1.136790 24 6 0 3.948692 -0.565169 0.487648 25 6 0 -2.694765 3.745801 -0.308701 26 6 0 5.109994 -0.509768 1.272897 27 6 0 4.036735 -0.229589 -0.871142 28 6 0 6.322512 -0.131751 0.722090 29 6 0 5.244379 0.149915 -1.433833 30 6 0 6.396700 0.200971 -0.638268 31 6 0 7.645472 0.591175 -1.211230 32 1 0 -1.524012 -2.012520 1.016863 33 1 0 -0.379407 1.029940 1.189497 34 1 0 -1.852704 0.390272 1.955066 35 1 0 -0.145845 -2.084446 -1.712902 36 1 0 -1.791228 -2.664021 -1.378813 37 1 0 -0.399242 -3.470720 -0.635006 38 1 0 -1.068412 1.252710 -1.303731 39 1 0 -2.801790 0.108834 -2.519676 40 1 0 -5.983362 -1.475477 0.925895 41 1 0 -5.196852 -0.267884 -3.124660 42 1 0 -3.555724 2.243181 2.321527 43 1 0 3.085089 -1.341514 3.196197 44 1 0 -2.716516 4.514518 -1.069088 45 1 0 5.073532 -0.764544 2.326811 46 1 0 3.139929 -0.270918 -1.478777 47 1 0 7.214230 -0.092714 1.338442 48 1 0 5.301361 0.407521 -2.486100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055907 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332812 8.712130 3.122985 4.815573 7 N 5.912195 4.734294 6.521271 2.772882 1.349577 8 N 7.136047 4.963739 6.344697 4.780258 2.187867 9 N 9.345860 12.855689 15.789340 9.556301 11.125824 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369500 4.135282 2.417631 2.906574 14 C 3.918417 4.078985 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968649 4.388114 5.657662 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937857 3.808900 6.070226 4.200050 1.340778 22 C 1.710430 6.002457 10.143826 5.124281 5.859806 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128796 5.189852 6.622877 25 C 7.053718 5.364573 6.576723 4.013809 2.088021 26 C 4.698071 8.708942 12.423354 6.535636 7.699200 27 C 4.973003 8.083988 11.083474 4.944731 6.771835 28 C 6.072587 9.988694 13.530157 7.465364 8.733265 29 C 6.289890 9.446859 12.305435 6.114145 7.924335 30 C 6.761257 10.325264 13.481427 7.288103 8.838271 31 C 8.185532 11.716895 14.742041 8.515702 10.081138 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939816 6.928043 2.532644 5.191266 36 H 4.786750 3.886276 5.438057 3.107207 5.164711 37 H 3.830544 4.584621 7.059772 3.847753 5.932864 38 H 5.192015 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843711 3.436316 6.098992 4.874896 2.130430 43 H 2.445228 6.812806 11.103298 6.168657 6.683603 44 H 7.988064 6.365396 7.067431 4.607548 3.129264 45 H 4.428414 8.666779 12.651791 7.013049 7.895164 46 H 4.905288 7.481574 10.171314 4.051970 6.173121 47 H 6.770904 10.836236 14.517113 8.492502 9.609345 48 H 7.114109 9.936763 12.434237 6.290375 8.272209 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608833 10.738325 12.739449 0.000000 10 C 3.231798 2.969041 4.488289 10.393233 0.000000 11 C 2.494550 4.447271 5.930073 10.046718 1.559945 12 C 3.589145 2.425797 3.605261 10.456611 1.545803 13 C 4.669999 3.409156 4.386778 11.831905 1.533403 14 C 3.018413 5.376603 7.010245 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867920 2.553644 16 C 5.520079 4.296378 4.661411 12.931008 2.574526 17 C 5.495851 3.687965 4.700326 12.223321 2.546930 18 C 1.376571 5.989047 7.757361 6.861708 4.436284 19 C 6.849445 5.215234 5.204196 14.225851 3.864169 20 C 6.830503 4.712960 5.236658 13.575009 3.842030 21 C 6.061165 2.196960 1.323656 12.320777 3.595121 22 C 2.314019 6.459329 7.932026 7.769448 4.804760 23 C 7.391512 5.363711 5.451025 14.495593 4.329254 24 C 2.453373 6.717383 8.618588 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785577 4.116896 26 C 3.743710 7.842104 9.627307 4.830638 6.819120 27 C 2.828656 6.601432 8.685011 4.831126 5.640407 28 C 4.877713 8.717936 10.571786 3.509255 7.924680 29 C 4.213765 7.615926 9.717720 3.509376 6.931874 30 C 5.070246 8.620724 10.617598 2.590961 7.978385 31 C 6.464514 9.759842 11.764041 1.162684 9.297855 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975690 2.731236 4.161859 9.485939 2.159913 34 H 4.070066 3.300896 3.916529 11.136668 2.193617 35 H 2.788830 5.287868 7.162272 9.302656 2.829140 36 H 4.056948 5.499280 6.959496 11.051015 2.764578 37 H 3.249711 6.381141 7.969547 10.117998 3.498893 38 H 3.790145 1.920709 4.050613 9.743706 1.932024 39 H 5.269197 3.536689 4.938843 11.522512 2.709380 40 H 7.581395 6.052061 5.759786 15.064890 4.726809 41 H 7.572042 5.288361 5.822233 13.983820 4.712078 42 H 6.412318 3.226026 2.152757 12.924702 4.004453 43 H 3.358086 7.318104 8.674028 7.740841 5.823870 44 H 7.107218 2.102387 2.149581 11.951708 4.950637 45 H 4.108536 8.202006 9.821723 5.631443 7.093165 46 H 2.446981 5.923032 8.084885 5.650215 4.884275 47 H 5.844446 9.635554 11.407866 3.492276 8.893193 48 H 4.842407 7.804200 9.969461 3.492706 7.274625 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896382 2.530849 3.609933 6.111302 5.431821 22 C 3.910831 4.571910 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581607 7.045898 5.325875 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679854 8.326086 6.620473 4.728341 27 C 5.219297 5.885511 7.081143 5.345108 4.121075 28 C 7.360712 7.820479 9.434405 7.690343 5.975668 29 C 6.581724 7.151305 8.351145 6.619086 5.506202 30 C 7.542750 8.031686 9.450558 7.694305 6.305570 31 C 8.916926 9.357426 10.751297 8.998534 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234878 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920045 6.387468 5.616461 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818345 8.580507 6.945483 4.859428 46 H 4.566114 5.329012 6.253299 4.559589 3.714016 47 H 8.300353 8.701521 10.409944 8.675442 6.872128 48 H 7.044679 7.611784 8.613081 6.933240 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286140 6.827749 4.503044 4.967809 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797895 1.469648 9.267846 9.165726 25 C 4.878312 4.314083 7.253572 5.543563 5.039920 26 C 9.117092 9.143447 2.509658 10.483528 10.510183 27 C 8.136417 7.597798 2.481219 9.433198 8.964658 28 C 10.316841 10.141702 3.778426 11.674835 11.520455 29 C 9.457609 8.766797 3.760660 10.737436 10.123248 30 C 10.474947 9.978206 4.270776 11.795614 11.350215 31 C 11.821736 11.197371 5.699034 13.127687 12.559284 32 H 2.736695 3.857048 4.305487 3.967848 4.823858 33 H 4.135685 4.487296 3.630456 5.466153 5.742717 34 H 2.891524 4.123422 4.789270 4.167404 5.117062 35 H 4.547006 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003217 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574458 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678401 4.781837 7.101118 4.363324 5.343292 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957792 6.324347 5.492400 45 H 9.227902 9.524054 2.744105 10.599303 10.867108 46 H 7.388467 6.654114 2.669064 8.637378 8.005668 47 H 11.240165 11.164328 4.653813 12.608151 12.542950 48 H 9.807966 8.861111 4.628225 11.031379 10.182070 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831963 2.536957 9.801346 0.000000 25 C 2.089372 7.653750 5.590004 7.959532 0.000000 26 C 8.831341 3.022844 11.093190 1.402964 9.029152 27 C 8.055443 3.775694 9.774220 1.402382 7.837930 28 C 9.883806 4.406270 12.200366 2.424425 9.869611 29 C 9.194361 4.956927 11.009071 2.425332 8.787851 30 C 10.053240 5.215039 12.167424 2.801321 9.763666 31 C 11.286008 6.619654 13.438941 4.229598 10.848351 32 H 4.932054 4.210175 4.841779 5.685542 6.023790 33 H 3.200707 3.813809 6.125282 4.665770 3.870579 34 H 2.644133 4.597198 5.107104 6.059900 4.134403 35 H 6.395688 4.867238 5.722394 4.890384 6.516177 36 H 6.130333 5.780777 4.311369 6.390269 6.561047 37 H 6.992464 4.639010 5.928882 5.348562 7.579847 38 H 3.676107 5.656096 5.115234 5.628948 3.138568 39 H 4.673288 7.271874 3.372147 7.420733 4.257628 40 H 5.014882 8.509363 2.162193 9.983307 6.292920 41 H 5.752469 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933262 5.138546 8.219867 3.149161 43 H 7.602223 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472841 6.176516 8.523593 1.081474 45 H 8.938655 2.724623 11.328451 2.165072 9.361387 46 H 7.495590 4.041942 8.879663 2.146511 7.179607 47 H 10.709635 5.065159 13.184772 3.407462 10.753392 48 H 9.557995 5.899373 11.170691 3.408667 8.934383 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701858 5.033384 6.817897 6.267637 7.067075 34 H 7.053694 6.561796 8.284136 7.868354 8.649502 35 H 6.246475 4.652207 7.182051 5.841641 7.013050 36 H 7.700600 6.336350 8.755510 7.577666 8.706247 37 H 6.539038 5.498962 7.627084 6.752598 7.724387 38 H 6.922286 5.333560 7.787583 6.409712 7.568150 39 H 8.795601 7.042557 9.686063 8.119210 9.389377 40 H 11.140716 10.255921 12.380698 11.587596 12.590592 41 H 11.208394 9.504679 12.145442 10.585498 11.866441 42 H 9.152761 8.599602 10.284846 9.794198 10.582143 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590756 8.255430 10.319891 9.086179 10.091729 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387770 3.255224 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263552 4.742530 0.000000 36 H 9.983771 2.497023 4.715379 4.521861 1.776177 37 H 9.030418 2.473889 4.856454 4.871169 1.774211 38 H 8.739448 4.031682 2.596255 3.461022 3.486426 39 H 10.539922 4.317403 4.524858 4.582934 3.537712 40 H 13.949317 4.492493 6.144176 4.647853 6.435114 41 H 13.012474 5.803940 6.595761 6.117198 5.550282 42 H 11.860703 4.892954 3.583634 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377852 5.923692 44 H 11.080776 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852196 7.031681 6.730774 46 H 4.595074 5.568998 4.604090 6.095476 3.760320 47 H 2.674790 8.952426 7.677621 9.100703 8.212697 48 H 2.674674 8.044442 6.794744 8.420504 6.039850 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394263 7.166111 4.506690 5.344259 4.655065 43 H 6.816026 5.599303 6.650633 8.332470 9.349279 44 H 7.244550 8.325997 3.662062 4.639131 7.108606 45 H 8.028984 6.785794 7.414420 9.288267 11.167940 46 H 5.482083 4.845246 4.479086 6.044146 9.511458 47 H 9.751582 8.559812 8.797351 10.735285 13.276244 48 H 7.808025 7.138919 6.533478 8.108723 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473608 7.597072 0.000000 44 H 5.766179 4.166474 9.281400 0.000000 45 H 11.638126 9.138408 2.245580 10.004272 0.000000 46 H 8.497697 8.099060 4.796307 7.574047 4.297090 47 H 13.190334 11.064121 4.696866 11.209036 2.451696 48 H 10.539279 10.243577 6.345035 9.119303 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633959632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000480 -0.000002895 -0.000001938 2 9 0.000000289 -0.000002221 -0.000000762 3 9 -0.000000117 0.000001188 -0.000000228 4 8 -0.000000169 0.000001368 0.000000555 5 7 -0.000000000 -0.000001001 0.000002665 6 7 0.000000149 -0.000000176 -0.000001302 7 7 -0.000000260 0.000000289 0.000003516 8 7 -0.000000147 -0.000001074 0.000004797 9 7 -0.000000282 0.000002450 0.000000012 10 6 -0.000000000 0.000000062 0.000000061 11 6 0.000000138 -0.000000371 -0.000001579 12 6 0.000000065 -0.000001285 0.000001218 13 6 -0.000000009 0.000000326 0.000000019 14 6 0.000000034 0.000001024 -0.000002656 15 6 0.000000148 -0.000001000 -0.000001498 16 6 0.000000084 -0.000000827 -0.000000325 17 6 -0.000000246 0.000001792 0.000000250 18 6 0.000000222 -0.000001066 -0.000001266 19 6 0.000000086 -0.000000547 -0.000000507 20 6 -0.000000278 0.000002087 0.000000241 21 6 0.000000007 -0.000001862 0.000003547 22 6 0.000000390 -0.000002555 -0.000001744 23 6 -0.000000077 0.000000913 -0.000000149 24 6 0.000000087 -0.000000330 -0.000001020 25 6 -0.000000262 0.000000125 0.000004763 26 6 0.000000183 -0.000001149 -0.000001157 27 6 -0.000000119 0.000001228 -0.000000659 28 6 0.000000068 -0.000000458 -0.000000800 29 6 -0.000000239 0.000001960 -0.000000466 30 6 -0.000000104 0.000001113 -0.000000488 31 6 -0.000000135 0.000001886 -0.000000252 32 1 0.000000249 -0.000001287 -0.000001987 33 1 0.000000100 -0.000001418 0.000001340 34 1 0.000000226 -0.000002388 0.000000806 35 1 -0.000000094 0.000001932 -0.000002263 36 1 -0.000000024 0.000001442 -0.000002711 37 1 0.000000138 0.000000676 -0.000003809 38 1 -0.000000260 0.000001389 0.000001690 39 1 -0.000000336 0.000002690 0.000000595 40 1 0.000000216 -0.000001466 -0.000000799 41 1 -0.000000389 0.000003224 0.000000491 42 1 0.000000144 -0.000002922 0.000003171 43 1 0.000000474 -0.000003481 -0.000001858 44 1 -0.000000434 0.000001027 0.000005641 45 1 0.000000356 -0.000002364 -0.000001451 46 1 -0.000000182 0.000001879 -0.000000625 47 1 0.000000185 -0.000001097 -0.000000949 48 1 -0.000000353 0.000003173 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001527 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 0.000000015 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 107 DE= 7.46D-11 DEPred=-6.23D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 ITU= 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00061 0.00166 0.00276 0.00306 0.00501 Eigenvalues --- 0.00548 0.01032 0.01241 0.01462 0.01515 Eigenvalues --- 0.01814 0.01874 0.01915 0.02007 0.02065 Eigenvalues --- 0.02094 0.02138 0.02166 0.02172 0.02181 Eigenvalues --- 0.02194 0.02209 0.02216 0.02230 0.02240 Eigenvalues --- 0.02267 0.02271 0.02280 0.02325 0.02474 Eigenvalues --- 0.02520 0.02927 0.03435 0.03934 0.04632 Eigenvalues --- 0.04915 0.05095 0.05390 0.05597 0.05675 Eigenvalues --- 0.05759 0.05890 0.06055 0.06771 0.07162 Eigenvalues --- 0.07514 0.08452 0.09253 0.09319 0.12139 Eigenvalues --- 0.12730 0.14073 0.14455 0.15095 0.15392 Eigenvalues --- 0.15947 0.15967 0.16004 0.16009 0.16031 Eigenvalues --- 0.16046 0.16062 0.16206 0.16335 0.16857 Eigenvalues --- 0.18771 0.19002 0.20127 0.21252 0.21410 Eigenvalues --- 0.21939 0.22384 0.22692 0.23384 0.23513 Eigenvalues --- 0.24060 0.24441 0.24543 0.24735 0.24988 Eigenvalues --- 0.25164 0.25723 0.26035 0.27015 0.27468 Eigenvalues --- 0.27953 0.28665 0.30089 0.30552 0.31397 Eigenvalues --- 0.32889 0.33117 0.33937 0.34446 0.34465 Eigenvalues --- 0.34502 0.34618 0.34790 0.35133 0.35230 Eigenvalues --- 0.35381 0.35422 0.35445 0.35516 0.35597 Eigenvalues --- 0.35752 0.35818 0.35959 0.36140 0.36389 Eigenvalues --- 0.37536 0.41059 0.42028 0.42530 0.42936 Eigenvalues --- 0.43444 0.43729 0.45095 0.45633 0.46269 Eigenvalues --- 0.46308 0.46571 0.47402 0.47734 0.47950 Eigenvalues --- 0.48253 0.49466 0.50035 0.51622 0.52312 Eigenvalues --- 0.53446 0.54765 0.55729 0.57409 0.61122 Eigenvalues --- 0.64016 0.64994 1.27130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.73503376D-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= 6.09829294D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 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0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00000 -0.00000 -0.92488 D31 1.24384 -0.00000 0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 -0.00000 0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 0.00000 0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 0.00000 0.00000 -0.00000 -0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 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-2.18634 -0.00000 0.00000 -0.00000 -0.00000 -2.18634 D66 0.92793 -0.00000 0.00000 -0.00000 -0.00000 0.92793 D67 -0.12142 -0.00000 0.00000 -0.00000 -0.00000 -0.12142 D68 2.99286 -0.00000 0.00000 -0.00000 -0.00000 2.99286 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12426 0.00000 0.00000 0.00002 0.00002 -3.12424 D90 0.01751 0.00000 0.00000 0.00002 0.00002 0.01753 D91 0.01571 0.00000 0.00000 0.00002 0.00002 0.01573 D92 -3.12570 0.00000 0.00000 0.00002 0.00002 -3.12568 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000011 0.000004 NO Predicted change in Energy=-7.550825D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699191 2.560509 2 9 0 -3.564200 -1.141145 1.726114 3 9 0 -6.997826 -1.095857 -1.446828 4 8 0 -0.865137 0.299109 -1.248618 5 7 0 -2.138687 2.031011 0.744908 6 7 0 1.551832 -1.018684 0.226074 7 7 0 -1.836908 2.740398 -0.362818 8 7 0 -3.519361 3.728116 0.763311 9 7 0 8.662039 0.908767 -1.677663 10 6 0 -1.555352 -0.206453 -0.134779 11 6 0 -0.883254 -1.559372 0.254226 12 6 0 -1.436224 0.798077 1.034082 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800258 -2.502903 -0.946778 15 6 0 0.480489 -1.380395 0.864377 16 6 0 -3.962136 -0.902172 0.458138 17 6 0 -3.507678 -0.230938 -1.770222 18 6 0 2.651607 -0.963623 1.052155 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838471 -0.441985 -2.116405 21 6 0 -3.143252 2.630360 1.400131 22 6 0 2.402605 -1.301811 2.359312 23 6 0 -5.711751 -0.886718 -1.136791 24 6 0 3.948693 -0.565169 0.487649 25 6 0 -2.694765 3.745801 -0.308708 26 6 0 5.110000 -0.509789 1.272892 27 6 0 4.036729 -0.229568 -0.871136 28 6 0 6.322517 -0.131772 0.722084 29 6 0 5.244373 0.149935 -1.433828 30 6 0 6.396699 0.200971 -0.638269 31 6 0 7.645471 0.591174 -1.211233 32 1 0 -1.524012 -2.012517 1.016868 33 1 0 -0.379409 1.029943 1.189498 34 1 0 -1.852706 0.390275 1.955066 35 1 0 -0.145845 -2.084449 -1.712897 36 1 0 -1.791227 -2.664023 -1.378807 37 1 0 -0.399241 -3.470721 -0.634999 38 1 0 -1.068411 1.252709 -1.303731 39 1 0 -2.801788 0.108831 -2.519676 40 1 0 -5.983362 -1.475478 0.925894 41 1 0 -5.196849 -0.267890 -3.124662 42 1 0 -3.555730 2.243183 2.321520 43 1 0 3.085090 -1.341505 3.196200 44 1 0 -2.716515 4.514517 -1.069095 45 1 0 5.073542 -0.764583 2.326802 46 1 0 3.139920 -0.270882 -1.478766 47 1 0 7.214239 -0.092752 1.338431 48 1 0 5.301351 0.407557 -2.486092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055907 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122985 4.815574 7 N 5.912194 4.734295 6.521273 2.772881 1.349577 8 N 7.136047 4.963739 6.344695 4.780256 2.187867 9 N 9.345860 12.855689 15.789337 9.556298 11.125824 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657663 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937858 3.808899 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124280 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128796 5.189851 6.622879 25 C 7.053718 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708947 12.423356 6.535640 7.699214 27 C 4.973003 8.083985 11.083469 4.944723 6.771823 28 C 6.072587 9.988698 13.530158 7.465366 8.733277 29 C 6.289889 9.446856 12.305430 6.114137 7.924325 30 C 6.761257 10.325265 13.481425 7.288101 8.838272 31 C 8.185532 11.716896 14.742039 8.515700 10.081139 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393037 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928041 2.532644 5.191266 36 H 4.786751 3.886274 5.438055 3.107209 5.164711 37 H 3.830544 4.584620 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843713 3.436314 6.098988 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168656 6.683603 44 H 7.988063 6.365396 7.067433 4.607547 3.129264 45 H 4.428414 8.666788 12.651796 7.013058 7.895188 46 H 4.905288 7.481566 10.171307 4.051954 6.173097 47 H 6.770904 10.836243 14.517116 8.492508 9.609363 48 H 7.114109 9.936757 12.434229 6.290363 8.272189 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738323 12.739450 0.000000 10 C 3.231798 2.969042 4.488288 10.393232 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589147 2.425797 3.605261 10.456612 1.545803 13 C 4.669999 3.409157 4.386776 11.831903 1.533403 14 C 3.018413 5.376603 7.010244 10.085076 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661410 12.931007 2.574527 17 C 5.495851 3.687966 4.700323 12.223318 2.546930 18 C 1.376571 5.989048 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204195 14.225849 3.864169 20 C 6.830502 4.712962 5.236655 13.575006 3.842030 21 C 6.061167 2.196960 1.323656 12.320779 3.595120 22 C 2.314019 6.459328 7.932028 7.769449 4.804760 23 C 7.391512 5.363712 5.451023 14.495590 4.329254 24 C 2.453373 6.717384 8.618590 5.392281 5.550729 25 C 6.404677 1.322755 1.352588 11.785576 4.116895 26 C 3.743710 7.842117 9.627324 4.830638 6.819124 27 C 2.828655 6.601417 8.684997 4.831126 5.640401 28 C 4.877712 8.717947 10.571802 3.509255 7.924683 29 C 4.213764 7.615912 9.717707 3.509376 6.931869 30 C 5.070245 8.620723 10.617600 2.590961 7.978384 31 C 6.464513 9.759840 11.764042 1.162684 9.297854 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731235 4.161859 9.485941 2.159913 34 H 4.070069 3.300896 3.916529 11.136670 2.193617 35 H 2.788829 5.287869 7.162271 9.302655 2.829140 36 H 4.056948 5.499280 6.959494 11.051014 2.764578 37 H 3.249710 6.381141 7.969546 10.117996 3.498893 38 H 3.790145 1.920709 4.050612 9.743704 1.932024 39 H 5.269197 3.536690 4.938840 11.522508 2.709380 40 H 7.581395 6.052063 5.759785 15.064889 4.726809 41 H 7.572042 5.288362 5.822230 13.983816 4.712078 42 H 6.412321 3.226026 2.152757 12.924706 4.004452 43 H 3.358086 7.318102 8.674029 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951706 4.950637 45 H 4.108536 8.202029 9.821753 5.631443 7.093174 46 H 2.446980 5.923003 8.084857 5.650215 4.884263 47 H 5.844445 9.635572 11.407890 3.492276 8.893199 48 H 4.842406 7.804177 9.969437 3.492706 7.274616 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581609 7.045898 5.325874 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679865 8.326090 6.620467 4.728341 27 C 5.219296 5.885502 7.081137 5.345112 4.121074 28 C 7.360711 7.820488 9.434408 7.690338 5.975667 29 C 6.581723 7.151298 8.351140 6.619090 5.506201 30 C 7.542750 8.031687 9.450557 7.694304 6.305570 31 C 8.916926 9.357427 10.751296 8.998533 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387466 5.616462 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818364 8.580514 6.945474 4.859429 46 H 4.566114 5.328994 6.253289 4.559598 3.714016 47 H 8.300353 8.701535 10.409949 8.675435 6.872127 48 H 7.044678 7.611770 8.613072 6.933246 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286137 6.827752 4.503042 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469647 9.267846 9.165725 25 C 4.878312 4.314082 7.253573 5.543564 5.039920 26 C 9.117096 9.143449 2.509658 10.483531 10.510186 27 C 8.136413 7.597792 2.481219 9.433193 8.964653 28 C 10.316845 10.141704 3.778426 11.674837 11.520456 29 C 9.457605 8.766791 3.760660 10.737431 10.123242 30 C 10.474947 9.978204 4.270776 11.795613 11.350213 31 C 11.821735 11.197368 5.699034 13.127686 12.559282 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630458 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003217 5.342257 4.126969 3.842812 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781834 7.101122 4.363321 5.343288 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227910 9.524060 2.744105 10.599309 10.867114 46 H 7.388459 6.654104 2.669064 8.637370 8.005659 47 H 11.240170 11.164332 4.653813 12.608155 12.542953 48 H 9.807959 8.861102 4.628225 11.031372 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831967 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590005 7.959533 0.000000 26 C 8.831358 3.022845 11.093193 1.402964 9.029167 27 C 8.055431 3.775694 9.774215 1.402382 7.837914 28 C 9.883820 4.406270 12.200367 2.424425 9.869624 29 C 9.194351 4.956927 11.009066 2.425332 8.787836 30 C 10.053242 5.215039 12.167422 2.801321 9.763665 31 C 11.286010 6.619654 13.438939 4.229598 10.848350 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813809 6.125282 4.665773 3.870579 34 H 2.644134 4.597200 5.107104 6.059902 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311368 6.390268 6.561047 37 H 6.992463 4.639009 5.928881 5.348560 7.579847 38 H 3.676106 5.656095 5.115235 5.628947 3.138568 39 H 4.673285 7.271873 3.372147 7.420732 4.257627 40 H 5.014881 8.509365 2.162193 9.983307 6.292921 41 H 5.752466 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933266 5.138542 8.219871 3.149161 43 H 7.602225 1.080621 9.816621 2.946991 8.460011 44 H 3.135160 8.472841 6.176517 8.523593 1.081474 45 H 8.938684 2.724624 11.328457 2.165072 9.361414 46 H 7.495565 4.041942 8.879655 2.146511 7.179577 47 H 10.709657 5.065159 13.184776 3.407462 10.753414 48 H 9.557975 5.899373 11.170683 3.408667 8.934357 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701871 5.033374 6.817908 6.267629 7.067076 34 H 7.053705 6.561789 8.284145 7.868349 8.649504 35 H 6.246470 4.652211 7.182046 5.841644 7.013049 36 H 7.700595 6.336354 8.755506 7.577669 8.706246 37 H 6.539029 5.498969 7.627076 6.752604 7.724386 38 H 6.922293 5.333548 7.787588 6.409702 7.568148 39 H 8.795604 7.042550 9.686064 8.119203 9.389374 40 H 11.140719 10.255917 12.380700 11.587592 12.590592 41 H 11.208395 9.504673 12.145443 10.585491 11.866438 42 H 9.152778 8.599593 10.284862 9.794190 10.582147 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590770 8.255412 10.319904 9.086162 10.091727 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387772 3.255223 0.000000 34 H 10.014049 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263553 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030416 2.473889 4.856455 4.871169 1.774211 38 H 8.739446 4.031682 2.596255 3.461022 3.486426 39 H 10.539919 4.317403 4.524858 4.582934 3.537711 40 H 13.949317 4.492493 6.144177 4.647853 6.435112 41 H 13.012470 5.803941 6.595762 6.117197 5.550280 42 H 11.860707 4.892952 3.583636 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377853 5.923693 44 H 11.080774 6.955248 4.765035 5.186625 7.111200 45 H 4.579365 6.841124 5.852218 7.031700 6.730766 46 H 4.595074 5.568998 4.604069 6.095461 3.760331 47 H 2.674790 8.952425 7.677637 9.100717 8.212690 48 H 2.674674 8.044442 6.794729 8.420494 6.039856 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344255 4.655062 43 H 6.816026 5.599304 6.650631 8.332469 9.349281 44 H 7.244551 8.325996 3.662061 4.639130 7.108608 45 H 8.028976 6.785779 7.414433 9.288273 11.167947 46 H 5.482091 4.845263 4.479063 6.044134 9.511451 47 H 9.751576 8.559799 8.797361 10.735288 13.276248 48 H 7.808031 7.138930 6.533461 8.108712 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766180 4.166474 9.281398 0.000000 45 H 11.638131 9.138437 2.245582 10.004299 0.000000 46 H 8.497687 8.099038 4.796306 7.574014 4.297090 47 H 13.190336 11.064144 4.696867 11.209058 2.451696 48 H 10.539269 10.243560 6.345035 9.119274 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634574176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000002916 -0.000001960 2 9 0.000000287 -0.000002218 -0.000000778 3 9 -0.000000131 0.000001185 -0.000000231 4 8 -0.000000215 0.000001363 0.000000567 5 7 0.000000093 -0.000001015 0.000002557 6 7 -0.000000004 -0.000000188 -0.000001210 7 7 -0.000000325 0.000000232 0.000003651 8 7 -0.000000181 -0.000000969 0.000004751 9 7 -0.000000308 0.000002452 0.000000024 10 6 0.000000021 0.000000034 0.000000095 11 6 0.000000164 -0.000000359 -0.000001505 12 6 0.000000050 -0.000001245 0.000001234 13 6 -0.000000055 0.000000314 -0.000000009 14 6 0.000000040 0.000001008 -0.000002649 15 6 0.000000225 -0.000000976 -0.000001591 16 6 0.000000131 -0.000000810 -0.000000367 17 6 -0.000000205 0.000001783 0.000000315 18 6 0.000000225 -0.000001052 -0.000001384 19 6 0.000000116 -0.000000545 -0.000000481 20 6 -0.000000261 0.000002095 0.000000222 21 6 0.000000077 -0.000001933 0.000003564 22 6 0.000000414 -0.000002561 -0.000001701 23 6 -0.000000110 0.000000914 -0.000000152 24 6 0.000000110 -0.000000336 -0.000001027 25 6 -0.000000263 0.000000126 0.000004749 26 6 0.000000185 -0.000001142 -0.000001178 27 6 -0.000000128 0.000001220 -0.000000660 28 6 0.000000080 -0.000000458 -0.000000799 29 6 -0.000000268 0.000001947 -0.000000466 30 6 -0.000000123 0.000001100 -0.000000433 31 6 -0.000000074 0.000001896 -0.000000282 32 1 0.000000266 -0.000001280 -0.000002014 33 1 0.000000054 -0.000001412 0.000001337 34 1 0.000000236 -0.000002378 0.000000790 35 1 -0.000000096 0.000001930 -0.000002264 36 1 -0.000000016 0.000001441 -0.000002712 37 1 0.000000133 0.000000682 -0.000003822 38 1 -0.000000242 0.000001384 0.000001674 39 1 -0.000000337 0.000002685 0.000000600 40 1 0.000000209 -0.000001467 -0.000000798 41 1 -0.000000398 0.000003226 0.000000479 42 1 0.000000129 -0.000002917 0.000003194 43 1 0.000000519 -0.000003487 -0.000001814 44 1 -0.000000443 0.000001035 0.000005641 45 1 0.000000349 -0.000002337 -0.000001436 46 1 -0.000000174 0.000001859 -0.000000626 47 1 0.000000181 -0.000001065 -0.000000953 48 1 -0.000000343 0.000003157 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000028 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 108 Trust test= 0.00D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 ITU= 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00059 0.00162 0.00274 0.00310 0.00494 Eigenvalues --- 0.00547 0.01033 0.01241 0.01463 0.01518 Eigenvalues --- 0.01813 0.01872 0.01916 0.02008 0.02067 Eigenvalues --- 0.02097 0.02138 0.02166 0.02172 0.02182 Eigenvalues --- 0.02193 0.02208 0.02217 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02327 0.02474 Eigenvalues --- 0.02520 0.02925 0.03435 0.03936 0.04603 Eigenvalues --- 0.04913 0.05096 0.05384 0.05598 0.05677 Eigenvalues --- 0.05771 0.05878 0.06056 0.06776 0.07169 Eigenvalues --- 0.07534 0.08464 0.09213 0.09321 0.12160 Eigenvalues --- 0.12744 0.14070 0.14461 0.15085 0.15391 Eigenvalues --- 0.15949 0.15968 0.16004 0.16010 0.16031 Eigenvalues --- 0.16047 0.16065 0.16212 0.16342 0.16848 Eigenvalues --- 0.18777 0.19019 0.20119 0.21285 0.21418 Eigenvalues --- 0.21924 0.22381 0.22700 0.23383 0.23518 Eigenvalues --- 0.24059 0.24455 0.24556 0.24749 0.24988 Eigenvalues --- 0.25162 0.25732 0.26019 0.26979 0.27472 Eigenvalues --- 0.27938 0.28652 0.30075 0.30553 0.31362 Eigenvalues --- 0.32880 0.33076 0.33914 0.34447 0.34465 Eigenvalues --- 0.34503 0.34608 0.34785 0.35122 0.35233 Eigenvalues --- 0.35381 0.35423 0.35446 0.35516 0.35597 Eigenvalues --- 0.35755 0.35813 0.35980 0.36150 0.36343 Eigenvalues --- 0.37542 0.41122 0.42036 0.42526 0.42933 Eigenvalues --- 0.43437 0.43773 0.45083 0.45644 0.46280 Eigenvalues --- 0.46317 0.46558 0.47402 0.47736 0.47952 Eigenvalues --- 0.48266 0.49454 0.50098 0.51582 0.52329 Eigenvalues --- 0.53426 0.54754 0.55754 0.57420 0.61079 Eigenvalues --- 0.64027 0.64930 1.27157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.38595648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10948 0.89052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 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-0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.484825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560507 2 9 0 -3.564200 -1.141151 1.726111 3 9 0 -6.997825 -1.095857 -1.446832 4 8 0 -0.865137 0.299115 -1.248616 5 7 0 -2.138690 2.031010 0.744914 6 7 0 1.551833 -1.018683 0.226072 7 7 0 -1.836912 2.740400 -0.362810 8 7 0 -3.519365 3.728114 0.763321 9 7 0 8.662044 0.908754 -1.677665 10 6 0 -1.555352 -0.206451 -0.134778 11 6 0 -0.883253 -1.559370 0.254223 12 6 0 -1.436227 0.798076 1.034086 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800257 -2.502899 -0.946782 15 6 0 0.480490 -1.380393 0.864375 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507678 -0.230934 -1.770222 18 6 0 2.651608 -0.963621 1.052153 19 6 0 -5.296486 -1.126422 0.164176 20 6 0 -4.838471 -0.441980 -2.116406 21 6 0 -3.143256 2.630357 1.400138 22 6 0 2.402605 -1.301807 2.359311 23 6 0 -5.711750 -0.886718 -1.136794 24 6 0 3.948694 -0.565168 0.487647 25 6 0 -2.694770 3.745802 -0.308697 26 6 0 5.109996 -0.509769 1.272896 27 6 0 4.036736 -0.229590 -0.871143 28 6 0 6.322515 -0.131755 0.722087 29 6 0 5.244381 0.149910 -1.433835 30 6 0 6.396703 0.200965 -0.638271 31 6 0 7.645475 0.591165 -1.211235 32 1 0 -1.524010 -2.012518 1.016864 33 1 0 -0.379412 1.029942 1.189502 34 1 0 -1.852709 0.390271 1.955068 35 1 0 -0.145844 -2.084442 -1.712901 36 1 0 -1.791225 -2.664018 -1.378812 37 1 0 -0.399238 -3.470717 -0.635006 38 1 0 -1.068412 1.252714 -1.303727 39 1 0 -2.801788 0.108838 -2.519675 40 1 0 -5.983361 -1.475484 0.925889 41 1 0 -5.196849 -0.267883 -3.124663 42 1 0 -3.555734 2.243177 2.321526 43 1 0 3.085089 -1.341501 3.196199 44 1 0 -2.716520 4.514520 -1.069083 45 1 0 5.073534 -0.764545 2.326810 46 1 0 3.139930 -0.270918 -1.478777 47 1 0 7.214233 -0.092720 1.338438 48 1 0 5.301362 0.407515 -2.486103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055902 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122985 4.815578 7 N 5.912189 4.734296 6.521272 2.772881 1.349577 8 N 7.136042 4.963740 6.344695 4.780257 2.187867 9 N 9.345860 12.855693 15.789339 9.556303 11.125835 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653911 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906574 14 C 3.918420 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254758 9.968649 4.388113 5.657665 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808901 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124278 5.859805 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636041 11.128796 5.189852 6.622883 25 C 7.053713 5.364575 6.576724 4.013808 2.088021 26 C 4.698071 8.708945 12.423355 6.535636 7.699207 27 C 4.973003 8.083990 11.083473 4.944732 6.771842 28 C 6.072587 9.988697 13.530157 7.465364 8.733274 29 C 6.289889 9.446862 12.305434 6.114146 7.924344 30 C 6.761257 10.325268 13.481427 7.288105 8.838280 31 C 8.185532 11.716899 14.742041 8.515704 10.081149 32 H 2.767225 2.329096 6.072291 3.303053 4.099014 33 H 3.256694 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939814 6.928040 2.532644 5.191266 36 H 4.786752 3.886272 5.438054 3.107209 5.164711 37 H 3.830548 4.584619 7.059771 3.847754 5.932864 38 H 5.192010 4.597768 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843708 3.436316 6.098989 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168654 6.683600 44 H 7.988058 6.365397 7.067432 4.607547 3.129264 45 H 4.428414 8.666783 12.651792 7.013049 7.895170 46 H 4.905288 7.481575 10.171313 4.051971 6.173128 47 H 6.770903 10.836241 14.517114 8.492503 9.609354 48 H 7.114109 9.936765 12.434236 6.290377 8.272218 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966905 2.252643 0.000000 9 N 7.608833 10.738335 12.739464 0.000000 10 C 3.231800 2.969042 4.488289 10.393237 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589150 2.425797 3.605261 10.456621 1.545803 13 C 4.670000 3.409157 4.386777 11.831907 1.533403 14 C 3.018412 5.376603 7.010244 10.085073 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296380 4.661411 12.931011 2.574527 17 C 5.495852 3.687966 4.700323 12.223321 2.546930 18 C 1.376571 5.989049 7.757365 6.861708 4.436285 19 C 6.849446 5.215235 5.204196 14.225853 3.864169 20 C 6.830503 4.712961 5.236655 13.575009 3.842030 21 C 6.061170 2.196960 1.323656 12.320791 3.595120 22 C 2.314019 6.459325 7.932025 7.769449 4.804759 23 C 7.391512 5.363712 5.451024 14.495593 4.329254 24 C 2.453373 6.717388 8.618595 5.392281 5.550731 25 C 6.404680 1.322755 1.352588 11.785590 4.116895 26 C 3.743710 7.842109 9.627316 4.830638 6.819121 27 C 2.828655 6.601438 8.685019 4.831126 5.640409 28 C 4.877713 8.717943 10.571797 3.509255 7.924682 29 C 4.213765 7.615934 9.717731 3.509376 6.931877 30 C 5.070246 8.620732 10.617610 2.590961 7.978388 31 C 6.464514 9.759851 11.764055 1.162684 9.297858 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975696 2.731236 4.161859 9.485950 2.159913 34 H 4.070072 3.300896 3.916529 11.136678 2.193617 35 H 2.788828 5.287869 7.162271 9.302653 2.829140 36 H 4.056947 5.499280 6.959494 11.051012 2.764578 37 H 3.249708 6.381141 7.969547 10.117991 3.498893 38 H 3.790147 1.920709 4.050613 9.743712 1.932024 39 H 5.269197 3.536689 4.938840 11.522512 2.709380 40 H 7.581396 6.052063 5.759786 15.064893 4.726809 41 H 7.572042 5.288361 5.822230 13.983818 4.712078 42 H 6.412324 3.226026 2.152757 12.924717 4.004452 43 H 3.358086 7.318098 8.674025 7.740841 5.823868 44 H 7.107221 2.102387 2.149581 11.951721 4.950637 45 H 4.108536 8.202010 9.821731 5.631443 7.093167 46 H 2.446980 5.923037 8.084892 5.650215 4.884277 47 H 5.844445 9.635562 11.407877 3.492276 8.893195 48 H 4.842407 7.804209 9.969472 3.492706 7.274628 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451325 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581613 7.045899 5.325873 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679860 8.326087 6.620471 4.728341 27 C 5.219297 5.885517 7.081144 5.345106 4.121075 28 C 7.360712 7.820486 9.434407 7.690340 5.975668 29 C 6.581723 7.151313 8.351146 6.619083 5.506202 30 C 7.542750 8.031694 9.450560 7.694302 6.305570 31 C 8.916926 9.357435 10.751299 8.998531 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387467 5.616463 43 H 4.944737 5.449296 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818351 8.580509 6.945481 4.859428 46 H 4.566114 5.329018 6.253300 4.559586 3.714016 47 H 8.300353 8.701529 10.409946 8.675439 6.872127 48 H 7.044678 7.611791 8.613082 6.933237 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746560 4.286138 6.827753 4.503043 4.967806 22 C 6.654630 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797895 1.469647 9.267847 9.165726 25 C 4.878313 4.314082 7.253574 5.543564 5.039919 26 C 9.117094 9.143447 2.509658 10.483530 10.510184 27 C 8.136419 7.597797 2.481219 9.433198 8.964657 28 C 10.316844 10.141703 3.778426 11.674837 11.520455 29 C 9.457610 8.766797 3.760660 10.737437 10.123247 30 C 10.474949 9.978206 4.270776 11.795615 11.350215 31 C 11.821738 11.197372 5.699034 13.127689 12.559284 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630460 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342257 4.126968 3.842812 37 H 4.526213 4.631124 4.294146 5.487936 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678400 4.781834 7.101123 4.363322 5.343288 43 H 7.573202 8.328462 2.219827 8.915729 9.582052 44 H 5.764073 4.861775 7.957793 6.324348 5.492400 45 H 9.227905 9.524055 2.744105 10.599305 10.867109 46 H 7.388468 6.654113 2.669064 8.637378 8.005667 47 H 11.240168 11.164329 4.653813 12.608153 12.542950 48 H 9.807968 8.861111 4.628225 11.031379 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831971 2.536957 9.801346 0.000000 25 C 2.089372 7.653747 5.590005 7.959537 0.000000 26 C 8.831351 3.022844 11.093191 1.402964 9.029158 27 C 8.055451 3.775694 9.774220 1.402382 7.837937 28 C 9.883817 4.406270 12.200367 2.424425 9.869620 29 C 9.194372 4.956927 11.009071 2.425332 8.787860 30 C 10.053251 5.215039 12.167424 2.801321 9.763675 31 C 11.286022 6.619654 13.438941 4.229598 10.848363 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813807 6.125282 4.665777 3.870579 34 H 2.644133 4.597199 5.107104 6.059906 4.134403 35 H 6.395688 4.867239 5.722391 4.890383 6.516176 36 H 6.130331 5.780778 4.311367 6.390267 6.561047 37 H 6.992463 4.639011 5.928881 5.348558 7.579847 38 H 3.676107 5.656092 5.115235 5.628949 3.138568 39 H 4.673285 7.271872 3.372147 7.420733 4.257626 40 H 5.014882 8.509365 2.162193 9.983309 6.292922 41 H 5.752466 9.428396 2.144692 9.837586 5.504518 42 H 1.081204 6.933263 5.138543 8.219875 3.149161 43 H 7.602222 1.080621 9.816621 2.946991 8.460007 44 H 3.135160 8.472838 6.176517 8.523597 1.081474 45 H 8.938664 2.724623 11.328453 2.165072 9.361393 46 H 7.495597 4.041942 8.879662 2.146511 7.179613 47 H 10.709646 5.065159 13.184773 3.407462 10.753402 48 H 9.558005 5.899373 11.170690 3.408667 8.934393 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701865 5.033392 6.817906 6.267647 7.067084 34 H 7.053701 6.561803 8.284144 7.868362 8.649511 35 H 6.246473 4.652204 7.182048 5.841638 7.013047 36 H 7.700598 6.336348 8.755508 7.577663 8.706245 37 H 6.539034 5.498957 7.627079 6.752593 7.724381 38 H 6.922287 5.333563 7.787585 6.409716 7.568154 39 H 8.795601 7.042556 9.686063 8.119210 9.389377 40 H 11.140718 10.255921 12.380700 11.587597 12.590594 41 H 11.208393 9.504678 12.145442 10.585496 11.866440 42 H 9.152771 8.599611 10.284858 9.794209 10.582156 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590761 8.255436 10.319899 9.086188 10.091738 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387781 3.255223 0.000000 34 H 10.014057 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030412 2.473889 4.856455 4.871169 1.774211 38 H 8.739453 4.031682 2.596255 3.461022 3.486426 39 H 10.539922 4.317404 4.524858 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647853 6.435111 41 H 13.012473 5.803942 6.595761 6.117197 5.550280 42 H 11.860718 4.892953 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653315 5.377852 5.923694 44 H 11.080788 6.955249 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852202 7.031688 6.730772 46 H 4.595074 5.568997 4.604098 6.095482 3.760318 47 H 2.674790 8.952426 7.677629 9.100711 8.212695 48 H 2.674674 8.044442 6.794754 8.420512 6.039846 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705044 2.406569 0.000000 40 H 4.929327 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344255 4.655063 43 H 6.816027 5.599306 6.650629 8.332468 9.349281 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028982 6.785791 7.414421 9.288267 11.167943 46 H 5.482081 4.845242 4.479089 6.044145 9.511458 47 H 9.751579 8.559806 8.797354 10.735285 13.276247 48 H 7.808022 7.138914 6.533483 8.108722 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597072 0.000000 44 H 5.766179 4.166474 9.281394 0.000000 45 H 11.638126 9.138418 2.245580 10.004277 0.000000 46 H 8.497695 8.099067 4.796307 7.574052 4.297090 47 H 13.190333 11.064134 4.696866 11.209044 2.451696 48 H 10.539277 10.243588 6.345035 9.119313 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632974276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2802 2578. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000479 -0.000002896 -0.000001912 2 9 0.000000308 -0.000002234 -0.000000692 3 9 -0.000000104 0.000001187 -0.000000222 4 8 -0.000000198 0.000001322 0.000000571 5 7 -0.000000126 -0.000000994 0.000002809 6 7 0.000000184 -0.000000133 -0.000001334 7 7 -0.000000160 0.000000291 0.000003405 8 7 -0.000000124 -0.000001236 0.000004931 9 7 -0.000000290 0.000002460 0.000000013 10 6 -0.000000005 0.000000026 0.000000064 11 6 0.000000084 -0.000000380 -0.000001624 12 6 0.000000084 -0.000001318 0.000001202 13 6 -0.000000023 0.000000341 -0.000000025 14 6 0.000000027 0.000000996 -0.000002660 15 6 0.000000156 -0.000001004 -0.000001467 16 6 0.000000104 -0.000000794 -0.000000435 17 6 -0.000000234 0.000001776 0.000000300 18 6 0.000000183 -0.000001078 -0.000001276 19 6 0.000000077 -0.000000548 -0.000000501 20 6 -0.000000242 0.000002088 0.000000259 21 6 -0.000000024 -0.000001777 0.000003542 22 6 0.000000352 -0.000002581 -0.000001709 23 6 -0.000000103 0.000000918 -0.000000169 24 6 0.000000102 -0.000000323 -0.000001090 25 6 -0.000000293 0.000000191 0.000004720 26 6 0.000000179 -0.000001162 -0.000001140 27 6 -0.000000087 0.000001245 -0.000000691 28 6 0.000000110 -0.000000453 -0.000000874 29 6 -0.000000207 0.000001962 -0.000000389 30 6 -0.000000121 0.000001126 -0.000000530 31 6 -0.000000189 0.000001853 -0.000000215 32 1 0.000000257 -0.000001286 -0.000001982 33 1 0.000000105 -0.000001402 0.000001337 34 1 0.000000224 -0.000002386 0.000000804 35 1 -0.000000090 0.000001939 -0.000002258 36 1 -0.000000006 0.000001448 -0.000002700 37 1 0.000000137 0.000000683 -0.000003811 38 1 -0.000000261 0.000001430 0.000001686 39 1 -0.000000340 0.000002682 0.000000608 40 1 0.000000216 -0.000001465 -0.000000794 41 1 -0.000000396 0.000003223 0.000000485 42 1 0.000000185 -0.000002889 0.000003089 43 1 0.000000488 -0.000003484 -0.000001856 44 1 -0.000000432 0.000001033 0.000005628 45 1 0.000000356 -0.000002370 -0.000001437 46 1 -0.000000178 0.000001887 -0.000000605 47 1 0.000000192 -0.000001099 -0.000000945 48 1 -0.000000356 0.000003178 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000020 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 109 DE= -3.82D-11 DEPred=-6.48D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 3.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 ITU= -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00063 0.00164 0.00271 0.00309 0.00496 Eigenvalues --- 0.00546 0.01034 0.01241 0.01454 0.01513 Eigenvalues --- 0.01813 0.01872 0.01915 0.02008 0.02067 Eigenvalues --- 0.02097 0.02138 0.02167 0.02171 0.02181 Eigenvalues --- 0.02193 0.02208 0.02216 0.02230 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02326 0.02474 Eigenvalues --- 0.02520 0.02919 0.03421 0.03927 0.04658 Eigenvalues --- 0.04909 0.05102 0.05379 0.05596 0.05677 Eigenvalues --- 0.05758 0.05871 0.06051 0.06766 0.07178 Eigenvalues --- 0.07514 0.08459 0.09181 0.09309 0.12171 Eigenvalues --- 0.12728 0.14010 0.14464 0.15043 0.15391 Eigenvalues --- 0.15948 0.15968 0.16004 0.16010 0.16031 Eigenvalues --- 0.16047 0.16067 0.16207 0.16341 0.16849 Eigenvalues --- 0.18772 0.18972 0.20040 0.21256 0.21389 Eigenvalues --- 0.21912 0.22382 0.22695 0.23380 0.23507 Eigenvalues --- 0.24052 0.24449 0.24550 0.24753 0.24988 Eigenvalues --- 0.25161 0.25735 0.26006 0.26960 0.27468 Eigenvalues --- 0.27960 0.28636 0.30056 0.30533 0.31304 Eigenvalues --- 0.32850 0.33014 0.33894 0.34449 0.34467 Eigenvalues --- 0.34503 0.34603 0.34781 0.35138 0.35233 Eigenvalues --- 0.35382 0.35423 0.35444 0.35516 0.35598 Eigenvalues --- 0.35758 0.35803 0.35970 0.36147 0.36298 Eigenvalues --- 0.37556 0.41131 0.42037 0.42523 0.42934 Eigenvalues --- 0.43443 0.43735 0.45087 0.45718 0.46264 Eigenvalues --- 0.46309 0.46553 0.47402 0.47734 0.47951 Eigenvalues --- 0.48275 0.49442 0.50133 0.51553 0.52267 Eigenvalues --- 0.53425 0.54812 0.55758 0.57463 0.61083 Eigenvalues --- 0.64033 0.64928 1.27156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.27831629D-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: 0.58535 0.41465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 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3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.288093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699196 2.560506 2 9 0 -3.564199 -1.141145 1.726114 3 9 0 -6.997827 -1.095854 -1.446825 4 8 0 -0.865138 0.299109 -1.248620 5 7 0 -2.138685 2.031011 0.744909 6 7 0 1.551831 -1.018684 0.226072 7 7 0 -1.836908 2.740398 -0.362818 8 7 0 -3.519358 3.728116 0.763315 9 7 0 8.662039 0.908769 -1.677660 10 6 0 -1.555352 -0.206454 -0.134780 11 6 0 -0.883254 -1.559373 0.254223 12 6 0 -1.436223 0.798075 1.034082 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800259 -2.502903 -0.946781 15 6 0 0.480489 -1.380397 0.864375 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507679 -0.230937 -1.770222 18 6 0 2.651607 -0.963625 1.052153 19 6 0 -5.296487 -1.126418 0.164180 20 6 0 -4.838473 -0.441983 -2.116404 21 6 0 -3.143248 2.630360 1.400134 22 6 0 2.402605 -1.301815 2.359310 23 6 0 -5.711752 -0.886716 -1.136789 24 6 0 3.948692 -0.565169 0.487649 25 6 0 -2.694764 3.745801 -0.308705 26 6 0 5.109996 -0.509778 1.272895 27 6 0 4.036732 -0.229579 -0.871139 28 6 0 6.322514 -0.131760 0.722088 29 6 0 5.244376 0.149925 -1.433830 30 6 0 6.396700 0.200972 -0.638268 31 6 0 7.645471 0.591176 -1.211230 32 1 0 -1.524012 -2.012519 1.016865 33 1 0 -0.379407 1.029941 1.189496 34 1 0 -1.852704 0.390273 1.955065 35 1 0 -0.145845 -2.084448 -1.712900 36 1 0 -1.791227 -2.664022 -1.378811 37 1 0 -0.399242 -3.470721 -0.635003 38 1 0 -1.068411 1.252709 -1.303732 39 1 0 -2.801789 0.108832 -2.519676 40 1 0 -5.983362 -1.475477 0.925896 41 1 0 -5.196851 -0.267887 -3.124660 42 1 0 -3.555726 2.243183 2.321523 43 1 0 3.085089 -1.341512 3.196198 44 1 0 -2.716515 4.514517 -1.069092 45 1 0 5.073536 -0.764563 2.326807 46 1 0 3.139924 -0.270901 -1.478772 47 1 0 7.214234 -0.092732 1.338437 48 1 0 5.301356 0.407539 -2.486095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055908 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332812 8.712130 3.122985 4.815573 7 N 5.912195 4.734294 6.521272 2.772881 1.349577 8 N 7.136048 4.963739 6.344696 4.780257 2.187867 9 N 9.345860 12.855689 15.789339 9.556300 11.125822 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078985 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968648 4.388114 5.657662 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937858 3.808900 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124281 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128796 5.189852 6.622877 25 C 7.053719 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708943 12.423355 6.535638 7.699205 27 C 4.973003 8.083986 11.083472 4.944727 6.771828 28 C 6.072587 9.988695 13.530157 7.465365 8.733270 29 C 6.289889 9.446857 12.305433 6.114141 7.924329 30 C 6.761257 10.325264 13.481427 7.288103 8.838270 31 C 8.185532 11.716895 14.742041 8.515701 10.081137 32 H 2.767225 2.329096 6.072289 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939816 6.928043 2.532643 5.191266 36 H 4.786750 3.886276 5.438056 3.107207 5.164711 37 H 3.830544 4.584621 7.059772 3.847753 5.932864 38 H 5.192015 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843712 3.436315 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168657 6.683603 44 H 7.988064 6.365396 7.067432 4.607547 3.129264 45 H 4.428414 8.666782 12.651793 7.013054 7.895174 46 H 4.905288 7.481570 10.171311 4.051963 6.173109 47 H 6.770904 10.836239 14.517114 8.492505 9.609352 48 H 7.114109 9.936760 12.434234 6.290369 8.272198 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738323 12.739447 0.000000 10 C 3.231798 2.969042 4.488289 10.393232 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589145 2.425797 3.605261 10.456611 1.545803 13 C 4.669999 3.409157 4.386777 11.831904 1.533403 14 C 3.018414 5.376603 7.010245 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867920 2.553644 16 C 5.520079 4.296379 4.661411 12.931007 2.574527 17 C 5.495851 3.687966 4.700325 12.223320 2.546930 18 C 1.376571 5.989047 7.757362 6.861708 4.436284 19 C 6.849445 5.215235 5.204196 14.225850 3.864169 20 C 6.830503 4.712961 5.236657 13.575008 3.842030 21 C 6.061165 2.196960 1.323656 12.320776 3.595120 22 C 2.314019 6.459329 7.932027 7.769449 4.804760 23 C 7.391512 5.363711 5.451024 14.495592 4.329254 24 C 2.453373 6.717383 8.618588 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785575 4.116895 26 C 3.743710 7.842109 9.627314 4.830638 6.819122 27 C 2.828655 6.601424 8.685003 4.831126 5.640404 28 C 4.877713 8.717940 10.571792 3.509255 7.924681 29 C 4.213765 7.615918 9.717712 3.509376 6.931871 30 C 5.070246 8.620722 10.617597 2.590961 7.978384 31 C 6.464513 9.759840 11.764040 1.162684 9.297854 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975690 2.731236 4.161859 9.485938 2.159913 34 H 4.070067 3.300896 3.916529 11.136668 2.193617 35 H 2.788830 5.287868 7.162272 9.302656 2.829140 36 H 4.056948 5.499280 6.959495 11.051015 2.764578 37 H 3.249711 6.381141 7.969547 10.117998 3.498893 38 H 3.790145 1.920709 4.050613 9.743705 1.932024 39 H 5.269197 3.536690 4.938842 11.522511 2.709380 40 H 7.581395 6.052062 5.759785 15.064890 4.726809 41 H 7.572042 5.288362 5.822232 13.983819 4.712078 42 H 6.412318 3.226026 2.152757 12.924702 4.004453 43 H 3.358086 7.318103 8.674028 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951706 4.950637 45 H 4.108536 8.202016 9.821736 5.631443 7.093169 46 H 2.446980 5.923017 8.084870 5.650215 4.884269 47 H 5.844445 9.635562 11.407876 3.492276 8.893196 48 H 4.842406 7.804188 9.969448 3.492706 7.274621 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581607 7.045898 5.325875 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679858 8.326088 6.620470 4.728341 27 C 5.219297 5.885506 7.081140 5.345111 4.121075 28 C 7.360712 7.820482 9.434406 7.690341 5.975668 29 C 6.581723 7.151300 8.351143 6.619088 5.506202 30 C 7.542750 8.031685 9.450557 7.694305 6.305570 31 C 8.916926 9.357425 10.751296 8.998534 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818354 8.580510 6.945479 4.859429 46 H 4.566114 5.329002 6.253294 4.559593 3.714016 47 H 8.300353 8.701527 10.409947 8.675439 6.872128 48 H 7.044678 7.611776 8.613077 6.933243 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286139 6.827750 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797895 1.469648 9.267846 9.165726 25 C 4.878312 4.314083 7.253572 5.543563 5.039920 26 C 9.117093 9.143448 2.509658 10.483529 10.510185 27 C 8.136415 7.597795 2.481219 9.433196 8.964656 28 C 10.316842 10.141703 3.778426 11.674836 11.520456 29 C 9.457607 8.766795 3.760660 10.737434 10.123246 30 C 10.474947 9.978205 4.270776 11.795613 11.350215 31 C 11.821735 11.197370 5.699034 13.127687 12.559284 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487296 3.630456 5.466153 5.742717 34 H 2.891523 4.123422 4.789270 4.167404 5.117062 35 H 4.547006 3.839364 4.089927 5.565102 4.988112 36 H 3.345347 3.003216 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781836 7.101119 4.363323 5.343290 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764072 4.861776 7.957792 6.324347 5.492400 45 H 9.227905 9.524057 2.744105 10.599305 10.867111 46 H 7.388463 6.654109 2.669064 8.637374 8.005664 47 H 11.240167 11.164331 4.653813 12.608152 12.542952 48 H 9.807963 8.861107 4.628225 11.031376 10.182067 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831964 2.536957 9.801346 0.000000 25 C 2.089372 7.653751 5.590005 7.959532 0.000000 26 C 8.831348 3.022845 11.093192 1.402964 9.029158 27 C 8.055436 3.775694 9.774218 1.402382 7.837922 28 C 9.883811 4.406270 12.200367 2.424425 9.869616 29 C 9.194355 4.956927 11.009069 2.425332 8.787843 30 C 10.053239 5.215039 12.167423 2.801321 9.763664 31 C 11.286008 6.619654 13.438940 4.229598 10.848349 32 H 4.932053 4.210175 4.841779 5.685542 6.023790 33 H 3.200707 3.813809 6.125282 4.665770 3.870579 34 H 2.644133 4.597198 5.107104 6.059900 4.134403 35 H 6.395688 4.867238 5.722394 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390269 6.561046 37 H 6.992464 4.639010 5.928882 5.348562 7.579847 38 H 3.676107 5.656096 5.115234 5.628948 3.138568 39 H 4.673287 7.271874 3.372147 7.420733 4.257628 40 H 5.014882 8.509363 2.162193 9.983307 6.292921 41 H 5.752468 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933263 5.138544 8.219867 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472842 6.176516 8.523593 1.081474 45 H 8.938668 2.724623 11.328454 2.165072 9.361399 46 H 7.495577 4.041942 8.879660 2.146511 7.179592 47 H 10.709644 5.065159 13.184774 3.407462 10.753402 48 H 9.557984 5.899373 11.170688 3.408667 8.934369 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389081 33 H 5.701863 5.033378 6.817901 6.267632 7.067074 34 H 7.053698 6.561792 8.284139 7.868350 8.649502 35 H 6.246473 4.652209 7.182049 5.841642 7.013049 36 H 7.700598 6.336352 8.755509 7.577668 8.706247 37 H 6.539034 5.498966 7.627081 6.752602 7.724387 38 H 6.922289 5.333554 7.787585 6.409707 7.568149 39 H 8.795603 7.042554 9.686064 8.119208 9.389376 40 H 11.140717 10.255919 12.380698 11.587594 12.590592 41 H 11.208395 9.504677 12.145443 10.585495 11.866440 42 H 9.152767 8.599596 10.284852 9.794192 10.582143 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590762 8.255421 10.319897 9.086170 10.091727 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387769 3.255224 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263552 4.742530 0.000000 36 H 9.983771 2.497023 4.715379 4.521861 1.776177 37 H 9.030418 2.473889 4.856454 4.871169 1.774211 38 H 8.739447 4.031682 2.596255 3.461022 3.486426 39 H 10.539921 4.317403 4.524858 4.582934 3.537712 40 H 13.949317 4.492493 6.144176 4.647853 6.435114 41 H 13.012473 5.803940 6.595762 6.117198 5.550282 42 H 11.860703 4.892953 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377852 5.923693 44 H 11.080774 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852206 7.031689 6.730770 46 H 4.595074 5.568998 4.604078 6.095468 3.760325 47 H 2.674790 8.952426 7.677627 9.100708 8.212694 48 H 2.674674 8.044442 6.794735 8.420498 6.039853 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344257 4.655064 43 H 6.816026 5.599303 6.650633 8.332470 9.349279 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028981 6.785787 7.414427 9.288271 11.167943 46 H 5.482087 4.845254 4.479075 6.044141 9.511455 47 H 9.751579 8.559806 8.797356 10.735287 13.276245 48 H 7.808028 7.138925 6.533470 8.108718 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766180 4.166474 9.281400 0.000000 45 H 11.638129 9.138420 2.245581 10.004285 0.000000 46 H 8.497693 8.099048 4.796306 7.574031 4.297090 47 H 13.190335 11.064130 4.696867 11.209045 2.451696 48 H 10.539275 10.243568 6.345035 9.119288 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634332206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000531 -0.000002886 -0.000001877 2 9 0.000000304 -0.000002241 -0.000000692 3 9 -0.000000113 0.000001186 -0.000000224 4 8 -0.000000149 0.000001327 0.000000561 5 7 -0.000000179 -0.000001015 0.000002896 6 7 0.000000337 -0.000000129 -0.000001397 7 7 -0.000000114 0.000000327 0.000003315 8 7 -0.000000073 -0.000001300 0.000004917 9 7 -0.000000319 0.000002439 0.000000026 10 6 -0.000000041 0.000000036 0.000000039 11 6 0.000000040 -0.000000381 -0.000001674 12 6 0.000000097 -0.000001334 0.000001182 13 6 -0.000000012 0.000000347 -0.000000022 14 6 0.000000022 0.000001000 -0.000002663 15 6 0.000000109 -0.000001019 -0.000001401 16 6 0.000000096 -0.000000803 -0.000000404 17 6 -0.000000259 0.000001783 0.000000275 18 6 0.000000160 -0.000001081 -0.000001205 19 6 0.000000064 -0.000000555 -0.000000502 20 6 -0.000000246 0.000002088 0.000000271 21 6 -0.000000069 -0.000001727 0.000003516 22 6 0.000000344 -0.000002563 -0.000001764 23 6 -0.000000069 0.000000922 -0.000000185 24 6 0.000000076 -0.000000316 -0.000001099 25 6 -0.000000336 0.000000224 0.000004763 26 6 0.000000123 -0.000001165 -0.000001128 27 6 -0.000000081 0.000001230 -0.000000651 28 6 0.000000107 -0.000000458 -0.000000774 29 6 -0.000000296 0.000001939 -0.000000444 30 6 -0.000000190 0.000001103 -0.000000528 31 6 -0.000000016 0.000001919 -0.000000293 32 1 0.000000252 -0.000001290 -0.000001967 33 1 0.000000141 -0.000001405 0.000001343 34 1 0.000000215 -0.000002398 0.000000819 35 1 -0.000000084 0.000001944 -0.000002263 36 1 -0.000000013 0.000001450 -0.000002700 37 1 0.000000140 0.000000681 -0.000003803 38 1 -0.000000275 0.000001438 0.000001699 39 1 -0.000000344 0.000002689 0.000000609 40 1 0.000000216 -0.000001471 -0.000000793 41 1 -0.000000393 0.000003225 0.000000494 42 1 0.000000191 -0.000002898 0.000003081 43 1 0.000000459 -0.000003479 -0.000001880 44 1 -0.000000421 0.000001016 0.000005639 45 1 0.000000362 -0.000002350 -0.000001442 46 1 -0.000000165 0.000001872 -0.000000614 47 1 0.000000210 -0.000001084 -0.000000936 48 1 -0.000000338 0.000003162 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001528 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 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 110 DE= 2.73D-11 DEPred=-2.29D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 ITU= 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00161 0.00275 0.00307 0.00497 Eigenvalues --- 0.00546 0.01033 0.01240 0.01458 0.01516 Eigenvalues --- 0.01815 0.01877 0.01922 0.02007 0.02068 Eigenvalues --- 0.02099 0.02139 0.02167 0.02171 0.02181 Eigenvalues --- 0.02193 0.02208 0.02217 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02326 0.02474 Eigenvalues --- 0.02521 0.02917 0.03414 0.03927 0.04609 Eigenvalues --- 0.04905 0.05104 0.05387 0.05596 0.05677 Eigenvalues --- 0.05766 0.05884 0.06033 0.06780 0.07208 Eigenvalues --- 0.07534 0.08460 0.09147 0.09300 0.12117 Eigenvalues --- 0.12652 0.14036 0.14469 0.15070 0.15388 Eigenvalues --- 0.15948 0.15973 0.16003 0.16009 0.16031 Eigenvalues --- 0.16048 0.16066 0.16208 0.16335 0.16854 Eigenvalues --- 0.18770 0.18983 0.20099 0.21243 0.21396 Eigenvalues --- 0.21906 0.22382 0.22698 0.23381 0.23505 Eigenvalues --- 0.24049 0.24427 0.24558 0.24780 0.24989 Eigenvalues --- 0.25160 0.25744 0.26000 0.26973 0.27466 Eigenvalues --- 0.27955 0.28617 0.30056 0.30522 0.31250 Eigenvalues --- 0.32890 0.32981 0.33874 0.34450 0.34471 Eigenvalues --- 0.34502 0.34601 0.34780 0.35132 0.35231 Eigenvalues --- 0.35388 0.35423 0.35445 0.35516 0.35598 Eigenvalues --- 0.35752 0.35815 0.35976 0.36134 0.36278 Eigenvalues --- 0.37562 0.41187 0.42051 0.42524 0.42918 Eigenvalues --- 0.43445 0.43733 0.45062 0.45722 0.46233 Eigenvalues --- 0.46308 0.46516 0.47404 0.47733 0.47958 Eigenvalues --- 0.48284 0.49410 0.50176 0.51462 0.52220 Eigenvalues --- 0.53405 0.54823 0.55757 0.57488 0.61103 Eigenvalues --- 0.63987 0.64968 1.27155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.27912412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55251 0.44749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 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A36 1.98261 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 -0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 0.00000 2.09520 A54 1.92677 0.00000 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2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 -0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 -0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04302 D20 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 -0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 -0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 -0.00000 -0.00000 -0.00000 -0.92488 D31 1.24384 -0.00000 -0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 -0.00000 -0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 -0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 -0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 -0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 0.00000 -0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 -0.00000 -0.00000 -0.00000 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 0.00000 -0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 -0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 -0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 -0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 -0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 -0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 -0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 -0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 0.00000 -0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 0.00000 -0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 -0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 -0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 -0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 0.00000 -0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 0.00000 -0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 -0.00000 -0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 -0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 -0.00000 -0.00000 -0.00000 -1.02528 D63 1.91645 -0.00000 -0.00000 -0.00001 -0.00001 1.91644 D64 -1.25246 -0.00000 -0.00000 -0.00001 -0.00001 -1.25247 D65 -2.18634 -0.00000 -0.00000 -0.00001 -0.00001 -2.18635 D66 0.92793 -0.00000 -0.00000 -0.00001 -0.00001 0.92792 D67 -0.12142 -0.00000 -0.00000 -0.00001 -0.00001 -0.12143 D68 2.99286 -0.00000 -0.00000 -0.00001 -0.00001 2.99285 D69 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 -0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 -0.00000 0.00000 0.00000 3.13796 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D89 -3.12425 -0.00000 -0.00000 0.00001 0.00000 -3.12425 D90 0.01752 -0.00000 -0.00000 0.00000 0.00000 0.01752 D91 0.01572 -0.00000 -0.00000 0.00000 0.00000 0.01572 D92 -3.12569 -0.00000 -0.00000 0.00000 0.00000 -3.12569 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D96 -3.14005 0.00000 -0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 -0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D103 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000011 0.000004 NO Predicted change in Energy=-2.841550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699175 2.560509 2 9 0 -3.564200 -1.141152 1.726110 3 9 0 -6.997823 -1.095863 -1.446836 4 8 0 -0.865138 0.299119 -1.248614 5 7 0 -2.138696 2.031011 0.744916 6 7 0 1.551835 -1.018681 0.226072 7 7 0 -1.836918 2.740403 -0.362808 8 7 0 -3.519375 3.728111 0.763323 9 7 0 8.662049 0.908740 -1.677669 10 6 0 -1.555353 -0.206449 -0.134777 11 6 0 -0.883252 -1.559367 0.254224 12 6 0 -1.436230 0.798078 1.034087 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800254 -2.502895 -0.946782 15 6 0 0.480491 -1.380388 0.864376 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507677 -0.230933 -1.770223 18 6 0 2.651609 -0.963617 1.052154 19 6 0 -5.296485 -1.126426 0.164174 20 6 0 -4.838469 -0.441982 -2.116408 21 6 0 -3.143264 2.630355 1.400139 22 6 0 2.402605 -1.301797 2.359313 23 6 0 -5.711749 -0.886721 -1.136796 24 6 0 3.948696 -0.565168 0.487647 25 6 0 -2.694778 3.745802 -0.308695 26 6 0 5.110000 -0.509776 1.272894 27 6 0 4.036737 -0.229586 -0.871142 28 6 0 6.322519 -0.131765 0.722085 29 6 0 5.244383 0.149910 -1.433835 30 6 0 6.396706 0.200958 -0.638273 31 6 0 7.645479 0.591154 -1.211238 32 1 0 -1.524008 -2.012516 1.016865 33 1 0 -0.379415 1.029947 1.189504 34 1 0 -1.852711 0.390272 1.955069 35 1 0 -0.145841 -2.084437 -1.712900 36 1 0 -1.791222 -2.664016 -1.378812 37 1 0 -0.399234 -3.470712 -0.635005 38 1 0 -1.068414 1.252719 -1.303724 39 1 0 -2.801787 0.108840 -2.519675 40 1 0 -5.983360 -1.475489 0.925887 41 1 0 -5.196847 -0.267885 -3.124664 42 1 0 -3.555742 2.243173 2.321526 43 1 0 3.085088 -1.341487 3.196202 44 1 0 -2.716529 4.514521 -1.069079 45 1 0 5.073539 -0.764554 2.326807 46 1 0 3.139930 -0.270909 -1.478775 47 1 0 7.214238 -0.092736 1.338434 48 1 0 5.301364 0.407517 -2.486102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055897 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122988 4.815583 7 N 5.912184 4.734295 6.521272 2.772882 1.349577 8 N 7.136037 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855697 15.789341 9.556307 11.125848 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835067 12 C 3.653906 2.961042 6.377563 2.405375 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078982 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465655 17 C 6.248912 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388114 5.657668 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937848 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143826 5.124277 5.859804 23 C 7.489973 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636043 11.128797 5.189854 6.622890 25 C 7.053708 5.364574 6.576722 4.013808 2.088021 26 C 4.698071 8.708949 12.423357 6.535639 7.699217 27 C 4.973003 8.083992 11.083473 4.944734 6.771847 28 C 6.072587 9.988701 13.530159 7.465368 8.733286 29 C 6.289889 9.446864 12.305435 6.114149 7.924352 30 C 6.761257 10.325271 13.481429 7.288109 8.838291 31 C 8.185532 11.716903 14.742043 8.515708 10.081161 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256689 3.891590 7.434560 2.591227 2.072404 34 H 3.393028 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939814 6.928039 2.532645 5.191266 36 H 4.786755 3.886272 5.438053 3.107210 5.164711 37 H 3.830552 4.584619 7.059770 3.847754 5.932864 38 H 5.192007 4.597767 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837285 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843703 3.436313 6.098986 4.874895 2.130430 43 H 2.445227 6.812807 11.103298 6.168652 6.683597 44 H 7.988053 6.365396 7.067431 4.607548 3.129264 45 H 4.428414 8.666787 12.651795 7.013053 7.895182 46 H 4.905288 7.481576 10.171312 4.051971 6.173130 47 H 6.770904 10.836245 14.517116 8.492508 9.609367 48 H 7.114109 9.936767 12.434236 6.290379 8.272224 6 7 8 9 10 6 N 0.000000 7 N 5.095207 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608833 10.738349 12.739481 0.000000 10 C 3.231802 2.969042 4.488288 10.393241 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589154 2.425797 3.605261 10.456629 1.545803 13 C 4.670002 3.409157 4.386775 11.831910 1.533403 14 C 3.018410 5.376604 7.010244 10.085070 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296379 4.661409 12.931014 2.574526 17 C 5.495853 3.687966 4.700322 12.223324 2.546930 18 C 1.376571 5.989052 7.757369 6.861709 4.436286 19 C 6.849447 5.215235 5.204193 14.225855 3.864169 20 C 6.830503 4.712961 5.236653 13.575011 3.842030 21 C 6.061175 2.196960 1.323656 12.320806 3.595119 22 C 2.314018 6.459324 7.932024 7.769449 4.804758 23 C 7.391513 5.363712 5.451021 14.495595 4.329254 24 C 2.453373 6.717395 8.618603 5.392281 5.550733 25 C 6.404686 1.322755 1.352588 11.785607 4.116895 26 C 3.743710 7.842120 9.627329 4.830638 6.819125 27 C 2.828655 6.601444 8.685026 4.831126 5.640411 28 C 4.877713 8.717956 10.571813 3.509255 7.924686 29 C 4.213765 7.615942 9.717741 3.509376 6.931879 30 C 5.070246 8.620744 10.617624 2.590961 7.978391 31 C 6.464514 9.759865 11.764071 1.162684 9.297862 32 H 3.327742 4.958996 6.082809 10.933893 2.142228 33 H 2.975702 2.731235 4.161859 9.485960 2.159913 34 H 4.070075 3.300896 3.916529 11.136686 2.193617 35 H 2.788826 5.287870 7.162271 9.302649 2.829140 36 H 4.056945 5.499281 6.959493 11.051008 2.764578 37 H 3.249704 6.381142 7.969546 10.117984 3.498893 38 H 3.790150 1.920710 4.050612 9.743720 1.932024 39 H 5.269198 3.536689 4.938839 11.522515 2.709380 40 H 7.581397 6.052063 5.759784 15.064895 4.726809 41 H 7.572042 5.288361 5.822228 13.983820 4.712078 42 H 6.412329 3.226026 2.152757 12.924732 4.004451 43 H 3.358086 7.318095 8.674023 7.740842 5.823867 44 H 7.107227 2.102387 2.149581 11.951740 4.950637 45 H 4.108536 8.202022 9.821746 5.631443 7.093171 46 H 2.446980 5.923039 8.084894 5.650215 4.884277 47 H 5.844445 9.635576 11.407896 3.492276 8.893200 48 H 4.842406 7.804217 9.969481 3.492706 7.274630 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906602 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812294 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451328 5.905976 4.275568 2.218719 19 C 4.435333 4.400231 2.450324 4.831665 5.824794 20 C 4.744701 4.799854 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571908 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581618 7.045901 5.325871 3.582591 25 C 5.634122 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679867 8.326090 6.620467 4.728341 27 C 5.219297 5.885521 7.081145 5.345104 4.121075 28 C 7.360712 7.820495 9.434410 7.690336 5.975668 29 C 6.581723 7.151318 8.351148 6.619081 5.506202 30 C 7.542750 8.031701 9.450562 7.694299 6.305570 31 C 8.916926 9.357443 10.751302 8.998527 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162924 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870214 3.920041 6.387465 5.616463 43 H 4.944738 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356940 6.818360 8.580512 6.945477 4.859429 46 H 4.566114 5.329019 6.253299 4.559586 3.714016 47 H 8.300353 8.701539 10.409950 8.675435 6.872128 48 H 7.044678 7.611796 8.613083 6.933235 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814649 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286136 6.827757 4.503041 4.967805 22 C 6.654630 7.289118 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797896 1.469647 9.267849 9.165727 25 C 4.878311 4.314081 7.253578 5.543563 5.039918 26 C 9.117097 9.143449 2.509658 10.483532 10.510185 27 C 8.136420 7.597798 2.481219 9.433199 8.964658 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457612 8.766798 3.760660 10.737438 10.123248 30 C 10.474952 9.978209 4.270776 11.795617 11.350217 31 C 11.821741 11.197374 5.699035 13.127691 12.559286 32 H 2.736695 3.857050 4.305486 3.967848 4.823860 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123422 4.789277 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294144 5.487935 5.574457 38 H 4.015139 2.892896 4.929592 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781832 7.101127 4.363319 5.343286 43 H 7.573201 8.328461 2.219827 8.915729 9.582051 44 H 5.764072 4.861775 7.957797 6.324347 5.492399 45 H 9.227908 9.524057 2.744105 10.599308 10.867112 46 H 7.388468 6.654113 2.669064 8.637377 8.005666 47 H 11.240172 11.164332 4.653813 12.608156 12.542953 48 H 9.807969 8.861112 4.628225 11.031380 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831979 2.536957 9.801347 0.000000 25 C 2.089372 7.653746 5.590003 7.959546 0.000000 26 C 8.831363 3.022845 11.093193 1.402964 9.029171 27 C 8.055457 3.775694 9.774220 1.402382 7.837944 28 C 9.883831 4.406270 12.200369 2.424425 9.869635 29 C 9.194380 4.956927 11.009072 2.425332 8.787870 30 C 10.053264 5.215039 12.167426 2.801321 9.763689 31 C 11.286036 6.619654 13.438943 4.229598 10.848378 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813806 6.125282 4.665783 3.870579 34 H 2.644133 4.597198 5.107104 6.059911 4.134403 35 H 6.395687 4.867240 5.722390 4.890380 6.516177 36 H 6.130330 5.780779 4.311366 6.390265 6.561046 37 H 6.992462 4.639013 5.928880 5.348554 7.579847 38 H 3.676107 5.656091 5.115235 5.628953 3.138568 39 H 4.673284 7.271871 3.372147 7.420734 4.257626 40 H 5.014880 8.509365 2.162193 9.983310 6.292920 41 H 5.752464 9.428396 2.144692 9.837587 5.504518 42 H 1.081204 6.933263 5.138540 8.219883 3.149161 43 H 7.602219 1.080621 9.816620 2.946991 8.460004 44 H 3.135160 8.472837 6.176515 8.523606 1.081474 45 H 8.938678 2.724623 11.328455 2.165072 9.361407 46 H 7.495599 4.041942 8.879661 2.146511 7.179615 47 H 10.709663 5.065159 13.184776 3.407462 10.753419 48 H 9.558013 5.899373 11.170691 3.408667 8.934402 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701874 5.033397 6.817916 6.267653 7.067093 34 H 7.053708 6.561806 8.284152 7.868367 8.649517 35 H 6.246470 4.652203 7.182044 5.841635 7.013043 36 H 7.700595 6.336346 8.755504 7.577661 8.706241 37 H 6.539028 5.498954 7.627072 6.752588 7.724375 38 H 6.922294 5.333566 7.787592 6.409721 7.568160 39 H 8.795603 7.042557 9.686065 8.119211 9.389379 40 H 11.140721 10.255922 12.380703 11.587598 12.590596 41 H 11.208395 9.504678 12.145443 10.585496 11.866441 42 H 9.152783 8.599617 10.284872 9.794217 10.582168 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590774 8.255443 10.319915 9.086198 10.091753 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387790 3.255223 0.000000 34 H 10.014064 2.600320 1.779291 0.000000 35 H 8.253189 3.058780 4.263554 4.742530 0.000000 36 H 9.983764 2.497023 4.715380 4.521860 1.776177 37 H 9.030405 2.473889 4.856455 4.871169 1.774211 38 H 8.739460 4.031682 2.596254 3.461022 3.486427 39 H 10.539925 4.317404 4.524857 4.582934 3.537711 40 H 13.949322 4.492493 6.144177 4.647854 6.435110 41 H 13.012474 5.803942 6.595761 6.117197 5.550279 42 H 11.860731 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653313 5.377850 5.923695 44 H 11.080805 6.955248 4.765035 5.186625 7.111202 45 H 4.579365 6.841124 5.852213 7.031696 6.730769 46 H 4.595074 5.568997 4.604099 6.095483 3.760317 47 H 2.674790 8.952425 7.677641 9.100720 8.212690 48 H 2.674674 8.044442 6.794759 8.420516 6.039844 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929326 6.131865 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655060 43 H 6.816028 5.599308 6.650626 8.332467 9.349281 44 H 7.244551 8.325997 3.662062 4.639129 7.108607 45 H 8.028979 6.785784 7.414428 9.288270 11.167946 46 H 5.482081 4.845242 4.479090 6.044144 9.511458 47 H 9.751576 8.559798 8.797362 10.735288 13.276250 48 H 7.808020 7.138910 6.533487 8.108723 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597070 0.000000 44 H 5.766178 4.166474 9.281391 0.000000 45 H 11.638129 9.138432 2.245581 10.004291 0.000000 46 H 8.497694 8.099069 4.796306 7.574055 4.297090 47 H 13.190336 11.064150 4.696867 11.209063 2.451696 48 H 10.539277 10.243595 6.345035 9.119323 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631807526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2847 1664. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000378 -0.000002909 -0.000001992 2 9 0.000000296 -0.000002219 -0.000000742 3 9 -0.000000119 0.000001191 -0.000000230 4 8 -0.000000224 0.000001353 0.000000573 5 7 0.000000066 -0.000001064 0.000002624 6 7 -0.000000085 -0.000000187 -0.000001168 7 7 -0.000000293 0.000000260 0.000003598 8 7 -0.000000193 -0.000001007 0.000004807 9 7 -0.000000257 0.000002475 0.000000002 10 6 0.000000040 0.000000031 0.000000099 11 6 0.000000177 -0.000000361 -0.000001489 12 6 0.000000076 -0.000001278 0.000001232 13 6 -0.000000050 0.000000309 0.000000016 14 6 0.000000045 0.000001009 -0.000002649 15 6 0.000000252 -0.000000968 -0.000001632 16 6 0.000000119 -0.000000798 -0.000000429 17 6 -0.000000209 0.000001783 0.000000308 18 6 0.000000220 -0.000001047 -0.000001443 19 6 0.000000107 -0.000000543 -0.000000481 20 6 -0.000000256 0.000002094 0.000000216 21 6 0.000000066 -0.000001845 0.000003514 22 6 0.000000404 -0.000002593 -0.000001640 23 6 -0.000000128 0.000000903 -0.000000141 24 6 0.000000134 -0.000000327 -0.000001039 25 6 -0.000000263 0.000000115 0.000004742 26 6 0.000000254 -0.000001141 -0.000001168 27 6 -0.000000127 0.000001230 -0.000000692 28 6 0.000000099 -0.000000431 -0.000000941 29 6 -0.000000125 0.000001973 -0.000000384 30 6 -0.000000050 0.000001135 -0.000000472 31 6 -0.000000334 0.000001804 -0.000000160 32 1 0.000000264 -0.000001277 -0.000002012 33 1 0.000000042 -0.000001409 0.000001330 34 1 0.000000233 -0.000002369 0.000000788 35 1 -0.000000101 0.000001925 -0.000002259 36 1 -0.000000010 0.000001440 -0.000002713 37 1 0.000000133 0.000000685 -0.000003827 38 1 -0.000000238 0.000001390 0.000001668 39 1 -0.000000332 0.000002684 0.000000598 40 1 0.000000216 -0.000001462 -0.000000796 41 1 -0.000000400 0.000003224 0.000000475 42 1 0.000000131 -0.000002925 0.000003199 43 1 0.000000550 -0.000003487 -0.000001797 44 1 -0.000000444 0.000001038 0.000005635 45 1 0.000000340 -0.000002367 -0.000001435 46 1 -0.000000194 0.000001881 -0.000000619 47 1 0.000000155 -0.000001094 -0.000000958 48 1 -0.000000366 0.000003176 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 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 0.000000026 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 111 DE= -2.86D-11 DEPred=-2.84D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 ITU= -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00165 0.00270 0.00310 0.00490 Eigenvalues --- 0.00544 0.01033 0.01239 0.01456 0.01513 Eigenvalues --- 0.01813 0.01873 0.01918 0.02007 0.02067 Eigenvalues --- 0.02097 0.02138 0.02167 0.02171 0.02181 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02325 0.02474 Eigenvalues --- 0.02520 0.02914 0.03403 0.03922 0.04661 Eigenvalues --- 0.04904 0.05106 0.05380 0.05596 0.05677 Eigenvalues --- 0.05768 0.05880 0.06058 0.06773 0.07216 Eigenvalues --- 0.07512 0.08459 0.09119 0.09298 0.12123 Eigenvalues --- 0.12641 0.14002 0.14470 0.15031 0.15390 Eigenvalues --- 0.15948 0.15972 0.16003 0.16009 0.16031 Eigenvalues --- 0.16048 0.16064 0.16211 0.16335 0.16846 Eigenvalues --- 0.18767 0.18926 0.20039 0.21229 0.21379 Eigenvalues --- 0.21902 0.22383 0.22696 0.23380 0.23512 Eigenvalues --- 0.24043 0.24435 0.24547 0.24759 0.24987 Eigenvalues --- 0.25158 0.25745 0.25989 0.26966 0.27470 Eigenvalues --- 0.27974 0.28604 0.30044 0.30507 0.31187 Eigenvalues --- 0.32871 0.32947 0.33843 0.34451 0.34472 Eigenvalues --- 0.34503 0.34597 0.34777 0.35128 0.35232 Eigenvalues --- 0.35387 0.35423 0.35443 0.35517 0.35598 Eigenvalues --- 0.35750 0.35810 0.35963 0.36139 0.36242 Eigenvalues --- 0.37572 0.41180 0.42043 0.42525 0.42927 Eigenvalues --- 0.43451 0.43704 0.45071 0.45725 0.46206 Eigenvalues --- 0.46299 0.46506 0.47400 0.47735 0.47972 Eigenvalues --- 0.48279 0.49405 0.50183 0.51417 0.52200 Eigenvalues --- 0.53352 0.54830 0.55761 0.57493 0.61052 Eigenvalues --- 0.63927 0.64939 1.27161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.90493421D-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: 0.54354 0.45646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 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1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 -0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 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D116 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.507602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560507 2 9 0 -3.564199 -1.141148 1.726113 3 9 0 -6.997825 -1.095858 -1.446830 4 8 0 -0.865138 0.299114 -1.248617 5 7 0 -2.138690 2.031011 0.744912 6 7 0 1.551833 -1.018683 0.226072 7 7 0 -1.836912 2.740400 -0.362813 8 7 0 -3.519366 3.728114 0.763318 9 7 0 8.662044 0.908756 -1.677664 10 6 0 -1.555352 -0.206452 -0.134779 11 6 0 -0.883253 -1.559370 0.254223 12 6 0 -1.436226 0.798076 1.034084 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800257 -2.502899 -0.946782 15 6 0 0.480490 -1.380393 0.864375 16 6 0 -3.962136 -0.902173 0.458136 17 6 0 -3.507678 -0.230935 -1.770222 18 6 0 2.651608 -0.963621 1.052154 19 6 0 -5.296486 -1.126421 0.164177 20 6 0 -4.838471 -0.441982 -2.116406 21 6 0 -3.143255 2.630358 1.400136 22 6 0 2.402605 -1.301807 2.359311 23 6 0 -5.711751 -0.886718 -1.136792 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694770 3.745801 -0.308700 26 6 0 5.109998 -0.509776 1.272895 27 6 0 4.036734 -0.229583 -0.871140 28 6 0 6.322516 -0.131762 0.722087 29 6 0 5.244379 0.149918 -1.433832 30 6 0 6.396702 0.200966 -0.638270 31 6 0 7.645475 0.591166 -1.211234 32 1 0 -1.524010 -2.012518 1.016865 33 1 0 -0.379411 1.029943 1.189500 34 1 0 -1.852707 0.390273 1.955067 35 1 0 -0.145843 -2.084443 -1.712900 36 1 0 -1.791225 -2.664019 -1.378812 37 1 0 -0.399238 -3.470717 -0.635004 38 1 0 -1.068413 1.252713 -1.303729 39 1 0 -2.801788 0.108835 -2.519676 40 1 0 -5.983361 -1.475482 0.925892 41 1 0 -5.196850 -0.267886 -3.124662 42 1 0 -3.555733 2.243178 2.321524 43 1 0 3.085089 -1.341501 3.196200 44 1 0 -2.716521 4.514519 -1.069086 45 1 0 5.073537 -0.764558 2.326807 46 1 0 3.139927 -0.270906 -1.478773 47 1 0 7.214235 -0.092732 1.338436 48 1 0 5.301359 0.407528 -2.486099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055903 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122986 4.815577 7 N 5.912190 4.734295 6.521272 2.772882 1.349577 8 N 7.136043 4.963738 6.344694 4.780257 2.187867 9 N 9.345860 12.855692 15.789340 9.556303 11.125834 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653912 2.961041 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918419 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388114 5.657665 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937854 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124279 5.859805 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128797 5.189853 6.622882 25 C 7.053714 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423356 6.535638 7.699210 27 C 4.973003 8.083988 11.083472 4.944730 6.771837 28 C 6.072587 9.988697 13.530158 7.465367 8.733276 29 C 6.289889 9.446860 12.305434 6.114145 7.924339 30 C 6.761257 10.325267 13.481428 7.288105 8.838279 31 C 8.185532 11.716898 14.742042 8.515704 10.081148 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939815 6.928041 2.532644 5.191266 36 H 4.786752 3.886274 5.438055 3.107208 5.164711 37 H 3.830547 4.584620 7.059771 3.847753 5.932864 38 H 5.192011 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843708 3.436313 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168655 6.683600 44 H 7.988060 6.365396 7.067431 4.607547 3.129264 45 H 4.428414 8.666784 12.651794 7.013053 7.895177 46 H 4.905288 7.481572 10.171312 4.051967 6.173118 47 H 6.770904 10.836241 14.517115 8.492506 9.609358 48 H 7.114109 9.936763 12.434235 6.290374 8.272210 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966905 2.252643 0.000000 9 N 7.608832 10.738334 12.739462 0.000000 10 C 3.231800 2.969042 4.488288 10.393236 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589149 2.425797 3.605261 10.456619 1.545803 13 C 4.670000 3.409157 4.386776 11.831907 1.533403 14 C 3.018412 5.376603 7.010244 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296379 4.661410 12.931010 2.574527 17 C 5.495852 3.687966 4.700323 12.223322 2.546930 18 C 1.376571 5.989049 7.757365 6.861709 4.436285 19 C 6.849446 5.215235 5.204194 14.225852 3.864169 20 C 6.830503 4.712961 5.236655 13.575010 3.842030 21 C 6.061169 2.196960 1.323656 12.320789 3.595120 22 C 2.314019 6.459327 7.932026 7.769449 4.804759 23 C 7.391513 5.363712 5.451023 14.495594 4.329254 24 C 2.453373 6.717388 8.618595 5.392281 5.550731 25 C 6.404680 1.322755 1.352588 11.785589 4.116895 26 C 3.743710 7.842113 9.627320 4.830638 6.819123 27 C 2.828655 6.601433 8.685014 4.831126 5.640407 28 C 4.877713 8.717947 10.571801 3.509255 7.924683 29 C 4.213764 7.615929 9.717725 3.509376 6.931875 30 C 5.070246 8.620731 10.617609 2.590961 7.978387 31 C 6.464513 9.759851 11.764053 1.162684 9.297858 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975695 2.731236 4.161859 9.485948 2.159913 34 H 4.070070 3.300896 3.916529 11.136676 2.193617 35 H 2.788828 5.287869 7.162271 9.302653 2.829140 36 H 4.056947 5.499280 6.959494 11.051012 2.764578 37 H 3.249708 6.381142 7.969546 10.117992 3.498893 38 H 3.790147 1.920709 4.050613 9.743711 1.932024 39 H 5.269198 3.536690 4.938840 11.522513 2.709380 40 H 7.581396 6.052062 5.759784 15.064892 4.726809 41 H 7.572042 5.288362 5.822230 13.983819 4.712078 42 H 6.412323 3.226026 2.152757 12.924715 4.004452 43 H 3.358086 7.318100 8.674026 7.740842 5.823869 44 H 7.107222 2.102387 2.149581 11.951720 4.950637 45 H 4.108536 8.202018 9.821740 5.631443 7.093170 46 H 2.446980 5.923027 8.084881 5.650215 4.884273 47 H 5.844445 9.635567 11.407884 3.492276 8.893197 48 H 4.842406 7.804201 9.969463 3.492706 7.274625 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581612 7.045899 5.325873 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620469 4.728341 27 C 5.219297 5.885513 7.081142 5.345107 4.121075 28 C 7.360712 7.820487 9.434408 7.690339 5.975668 29 C 6.581723 7.151308 8.351145 6.619085 5.506202 30 C 7.542750 8.031692 9.450559 7.694302 6.305570 31 C 8.916926 9.357433 10.751299 8.998531 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449296 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818356 8.580511 6.945478 4.859429 46 H 4.566114 5.329010 6.253297 4.559590 3.714016 47 H 8.300353 8.701532 10.409948 8.675437 6.872128 48 H 7.044678 7.611785 8.613080 6.933239 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286137 6.827753 4.503042 4.967806 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797896 1.469648 9.267847 9.165726 25 C 4.878312 4.314082 7.253574 5.543563 5.039919 26 C 9.117095 9.143449 2.509658 10.483530 10.510185 27 C 8.136417 7.597797 2.481219 9.433197 8.964657 28 C 10.316844 10.141704 3.778426 11.674837 11.520457 29 C 9.457609 8.766797 3.760660 10.737435 10.123247 30 C 10.474949 9.978207 4.270776 11.795615 11.350216 31 C 11.821738 11.197372 5.699035 13.127689 12.559285 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547005 3.839364 4.089926 5.565101 4.988111 36 H 3.345345 3.003217 5.342257 4.126970 3.842812 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781834 7.101123 4.363320 5.343288 43 H 7.573201 8.328462 2.219827 8.915729 9.582052 44 H 5.764072 4.861775 7.957794 6.324347 5.492400 45 H 9.227907 9.524057 2.744105 10.599306 10.867111 46 H 7.388465 6.654111 2.669064 8.637376 8.005665 47 H 11.240169 11.164331 4.653813 12.608154 12.542952 48 H 9.807966 8.861110 4.628225 11.031378 10.182068 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831970 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959538 0.000000 26 C 8.831354 3.022845 11.093192 1.402964 9.029163 27 C 8.055446 3.775694 9.774219 1.402382 7.837932 28 C 9.883819 4.406270 12.200368 2.424425 9.869624 29 C 9.194366 4.956927 11.009070 2.425332 8.787855 30 C 10.053250 5.215039 12.167424 2.801321 9.763675 31 C 11.286020 6.619654 13.438942 4.229598 10.848362 32 H 4.932052 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813808 6.125282 4.665776 3.870579 34 H 2.644134 4.597198 5.107104 6.059904 4.134403 35 H 6.395687 4.867239 5.722392 4.890382 6.516176 36 H 6.130331 5.780778 4.311368 6.390267 6.561046 37 H 6.992463 4.639011 5.928881 5.348558 7.579847 38 H 3.676107 5.656094 5.115235 5.628950 3.138568 39 H 4.673285 7.271873 3.372147 7.420734 4.257627 40 H 5.014881 8.509364 2.162193 9.983308 6.292920 41 H 5.752466 9.428396 2.144692 9.837587 5.504519 42 H 1.081204 6.933263 5.138542 8.219874 3.149161 43 H 7.602222 1.080621 9.816620 2.946991 8.460009 44 H 3.135160 8.472839 6.176516 8.523598 1.081474 45 H 8.938671 2.724623 11.328454 2.165072 9.361402 46 H 7.495587 4.041942 8.879661 2.146511 7.179603 47 H 10.709652 5.065159 13.184775 3.407462 10.753409 48 H 9.557997 5.899373 11.170689 3.408667 8.934384 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701868 5.033386 6.817907 6.267641 7.067082 34 H 7.053702 6.561798 8.284144 7.868358 8.649508 35 H 6.246472 4.652206 7.182047 5.841639 7.013047 36 H 7.700596 6.336349 8.755507 7.577664 8.706244 37 H 6.539031 5.498960 7.627077 6.752595 7.724382 38 H 6.922291 5.333560 7.787588 6.409713 7.568154 39 H 8.795603 7.042556 9.686065 8.119209 9.389377 40 H 11.140718 10.255920 12.380700 11.587596 12.590594 41 H 11.208395 9.504678 12.145443 10.585496 11.866440 42 H 9.152774 8.599606 10.284860 9.794204 10.582154 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590767 8.255431 10.319904 9.086183 10.091738 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387779 3.255224 0.000000 34 H 10.014054 2.600321 1.779291 0.000000 35 H 8.253192 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030412 2.473889 4.856455 4.871169 1.774211 38 H 8.739453 4.031682 2.596255 3.461022 3.486426 39 H 10.539923 4.317403 4.524857 4.582934 3.537711 40 H 13.949319 4.492493 6.144177 4.647854 6.435113 41 H 13.012474 5.803941 6.595761 6.117197 5.550281 42 H 11.860716 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653316 5.377851 5.923693 44 H 11.080788 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852208 7.031692 6.730770 46 H 4.595074 5.568997 4.604088 6.095475 3.760321 47 H 2.674790 8.952426 7.677633 9.100713 8.212693 48 H 2.674674 8.044442 6.794746 8.420506 6.039849 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344255 4.655062 43 H 6.816027 5.599305 6.650630 8.332468 9.349280 44 H 7.244551 8.325997 3.662061 4.639130 7.108607 45 H 8.028980 6.785786 7.414426 9.288270 11.167944 46 H 5.482084 4.845248 4.479082 6.044143 9.511456 47 H 9.751578 8.559803 8.797359 10.735287 13.276247 48 H 7.808024 7.138918 6.533478 8.108721 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597072 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638129 9.138425 2.245581 10.004286 0.000000 46 H 8.497694 8.099058 4.796306 7.574042 4.297090 47 H 13.190336 11.064139 4.696867 11.209052 2.451697 48 H 10.539276 10.243580 6.345035 9.119304 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633258907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3194 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2408 763. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000331 -0.000002909 -0.000001997 2 9 0.000000285 -0.000002220 -0.000000778 3 9 -0.000000136 0.000001181 -0.000000237 4 8 -0.000000211 0.000001391 0.000000585 5 7 0.000000105 -0.000000970 0.000002503 6 7 -0.000000165 -0.000000286 -0.000001110 7 7 -0.000000338 0.000000244 0.000003673 8 7 -0.000000246 -0.000000939 0.000004768 9 7 -0.000000287 0.000002448 0.000000016 10 6 0.000000018 0.000000031 0.000000091 11 6 0.000000234 -0.000000368 -0.000001432 12 6 0.000000076 -0.000001258 0.000001233 13 6 -0.000000059 0.000000320 -0.000000000 14 6 0.000000044 0.000001025 -0.000002641 15 6 0.000000310 -0.000000929 -0.000001685 16 6 0.000000131 -0.000000803 -0.000000391 17 6 -0.000000185 0.000001789 0.000000332 18 6 0.000000234 -0.000001002 -0.000001541 19 6 0.000000113 -0.000000553 -0.000000477 20 6 -0.000000270 0.000002096 0.000000208 21 6 0.000000079 -0.000001957 0.000003569 22 6 0.000000435 -0.000002572 -0.000001620 23 6 -0.000000110 0.000000905 -0.000000134 24 6 0.000000134 -0.000000325 -0.000001014 25 6 -0.000000186 0.000000060 0.000004735 26 6 0.000000229 -0.000001135 -0.000001177 27 6 -0.000000140 0.000001229 -0.000000675 28 6 0.000000078 -0.000000449 -0.000000878 29 6 -0.000000180 0.000001966 -0.000000426 30 6 -0.000000086 0.000001107 -0.000000445 31 6 -0.000000200 0.000001865 -0.000000229 32 1 0.000000269 -0.000001276 -0.000002033 33 1 0.000000033 -0.000001413 0.000001339 34 1 0.000000236 -0.000002370 0.000000787 35 1 -0.000000107 0.000001917 -0.000002259 36 1 -0.000000015 0.000001435 -0.000002719 37 1 0.000000130 0.000000684 -0.000003830 38 1 -0.000000240 0.000001370 0.000001670 39 1 -0.000000344 0.000002689 0.000000597 40 1 0.000000212 -0.000001469 -0.000000801 41 1 -0.000000399 0.000003227 0.000000477 42 1 0.000000114 -0.000002928 0.000003211 43 1 0.000000555 -0.000003483 -0.000001768 44 1 -0.000000447 0.000001047 0.000005639 45 1 0.000000345 -0.000002366 -0.000001429 46 1 -0.000000185 0.000001879 -0.000000616 47 1 0.000000167 -0.000001096 -0.000000957 48 1 -0.000000358 0.000003171 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000032 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 112 DE= 1.64D-11 DEPred=-1.51D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 ITU= 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00061 0.00161 0.00274 0.00309 0.00491 Eigenvalues --- 0.00543 0.01031 0.01238 0.01456 0.01514 Eigenvalues --- 0.01814 0.01877 0.01922 0.02005 0.02068 Eigenvalues --- 0.02099 0.02139 0.02167 0.02172 0.02181 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02324 0.02475 Eigenvalues --- 0.02521 0.02911 0.03391 0.03916 0.04649 Eigenvalues --- 0.04898 0.05105 0.05387 0.05597 0.05675 Eigenvalues --- 0.05766 0.05888 0.06041 0.06775 0.07209 Eigenvalues --- 0.07510 0.08455 0.09108 0.09295 0.12110 Eigenvalues --- 0.12594 0.14013 0.14463 0.15061 0.15383 Eigenvalues --- 0.15948 0.15969 0.16003 0.16010 0.16031 Eigenvalues --- 0.16049 0.16063 0.16207 0.16329 0.16866 Eigenvalues --- 0.18766 0.18909 0.20070 0.21186 0.21375 Eigenvalues --- 0.21897 0.22380 0.22695 0.23378 0.23506 Eigenvalues --- 0.24041 0.24443 0.24544 0.24744 0.24987 Eigenvalues --- 0.25159 0.25745 0.25982 0.26973 0.27455 Eigenvalues --- 0.27932 0.28587 0.30034 0.30493 0.31172 Eigenvalues --- 0.32841 0.32936 0.33856 0.34451 0.34473 Eigenvalues --- 0.34504 0.34596 0.34775 0.35126 0.35231 Eigenvalues --- 0.35389 0.35425 0.35443 0.35517 0.35598 Eigenvalues --- 0.35744 0.35809 0.35981 0.36141 0.36272 Eigenvalues --- 0.37576 0.41187 0.42042 0.42524 0.42915 Eigenvalues --- 0.43451 0.43716 0.45051 0.45734 0.46189 Eigenvalues --- 0.46276 0.46485 0.47401 0.47738 0.47987 Eigenvalues --- 0.48292 0.49385 0.50204 0.51349 0.52237 Eigenvalues --- 0.53296 0.54840 0.55742 0.57497 0.61020 Eigenvalues --- 0.63888 0.64884 1.27184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.01848591D-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= 6.09309905D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45376 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 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0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 -0.00000 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-3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12425 0.00000 0.00000 0.00002 0.00002 -3.12424 D90 0.01752 0.00000 0.00000 0.00002 0.00002 0.01753 D91 0.01572 0.00000 0.00000 0.00002 0.00002 0.01574 D92 -3.12569 0.00000 0.00000 0.00002 0.00002 -3.12568 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 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-0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.192038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699160 2.560517 2 9 0 -3.564205 -1.141158 1.726107 3 9 0 -6.997816 -1.095871 -1.446852 4 8 0 -0.865134 0.299124 -1.248605 5 7 0 -2.138703 2.031012 0.744920 6 7 0 1.551835 -1.018680 0.226076 7 7 0 -1.836921 2.740405 -0.362801 8 7 0 -3.519386 3.728109 0.763320 9 7 0 8.662050 0.908725 -1.677682 10 6 0 -1.555353 -0.206446 -0.134771 11 6 0 -0.883251 -1.559363 0.254232 12 6 0 -1.436237 0.798080 1.034094 13 6 0 -3.029947 -0.451152 -0.476844 14 6 0 -0.800252 -2.502892 -0.946773 15 6 0 0.480492 -1.380382 0.864382 16 6 0 -3.962137 -0.902180 0.458130 17 6 0 -3.507671 -0.230931 -1.770224 18 6 0 2.651611 -0.963612 1.052156 19 6 0 -5.296484 -1.126433 0.164164 20 6 0 -4.838462 -0.441983 -2.116415 21 6 0 -3.143276 2.630353 1.400138 22 6 0 2.402607 -1.301784 2.359317 23 6 0 -5.711744 -0.886726 -1.136807 24 6 0 3.948697 -0.565167 0.487646 25 6 0 -2.694783 3.745803 -0.308693 26 6 0 5.110005 -0.509788 1.272888 27 6 0 4.036734 -0.229577 -0.871141 28 6 0 6.322525 -0.131781 0.722075 29 6 0 5.244380 0.149916 -1.433838 30 6 0 6.396707 0.200951 -0.638280 31 6 0 7.645480 0.591143 -1.211248 32 1 0 -1.524006 -2.012512 1.016873 33 1 0 -0.379423 1.029951 1.189516 34 1 0 -1.852722 0.390273 1.955074 35 1 0 -0.145841 -2.084434 -1.712893 36 1 0 -1.791220 -2.664016 -1.378802 37 1 0 -0.399230 -3.470709 -0.634996 38 1 0 -1.068412 1.252723 -1.303716 39 1 0 -2.801779 0.108845 -2.519673 40 1 0 -5.983362 -1.475500 0.925873 41 1 0 -5.196836 -0.267884 -3.124672 42 1 0 -3.555759 2.243170 2.321522 43 1 0 3.085091 -1.341469 3.196206 44 1 0 -2.716532 4.514522 -1.069077 45 1 0 5.073548 -0.764575 2.326799 46 1 0 3.139924 -0.270891 -1.478771 47 1 0 7.214247 -0.092762 1.338421 48 1 0 5.301357 0.407529 -2.486103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744716 4.675404 0.000000 4 O 4.595112 4.267119 6.292463 0.000000 5 N 5.055893 3.613509 6.179987 2.931819 0.000000 6 N 2.560020 5.332820 8.712128 3.122984 4.815589 7 N 5.912177 4.734298 6.521274 2.772882 1.349577 8 N 7.136035 4.963742 6.344692 4.780255 2.187867 9 N 9.345860 12.855704 15.789334 9.556305 11.125862 10 C 3.848755 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086880 6.363680 2.390151 3.835067 12 C 3.653903 2.961043 6.377563 2.405375 1.448173 13 C 5.008002 2.369500 4.135282 2.417632 2.906573 14 C 3.918424 4.078976 6.374919 2.818972 5.020914 15 C 1.746932 4.142387 7.832486 3.015985 4.302565 16 C 5.222131 1.350269 3.589125 3.734635 3.465657 17 C 6.248913 3.613314 3.610235 2.745186 3.649166 18 C 2.535307 6.254766 9.968649 4.388109 5.657674 19 C 6.530306 2.332525 2.343253 4.864667 4.503146 20 C 7.395836 4.108229 2.353443 4.133964 4.646680 21 C 5.937847 3.808902 6.070220 4.200048 1.340778 22 C 1.710430 6.002467 10.143830 5.124270 5.859805 23 C 7.489978 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636050 11.128795 5.189850 6.622898 25 C 7.053702 5.364577 6.576724 4.013807 2.088021 26 C 4.698071 8.708959 12.423358 6.535638 7.699233 27 C 4.973003 8.083994 11.083466 4.944727 6.771850 28 C 6.072587 9.988711 13.530158 7.465367 8.733303 29 C 6.289889 9.446867 12.305426 6.114143 7.924357 30 C 6.761257 10.325278 13.481424 7.288105 8.838303 31 C 8.185532 11.716909 14.742037 8.515705 10.081174 32 H 2.767227 2.329095 6.072295 3.303054 4.099012 33 H 3.256681 3.891591 7.434560 2.591227 2.072404 34 H 3.393029 2.308004 6.344582 3.353684 2.058709 35 H 4.383507 4.939808 6.928030 2.532645 5.191266 36 H 4.786756 3.886262 5.438047 3.107214 5.164710 37 H 3.830556 4.584614 7.059767 3.847755 5.932864 38 H 5.191999 4.597769 6.379202 0.976581 2.438887 39 H 6.457616 4.491152 4.495443 2.324309 3.846032 40 H 6.933705 2.569917 2.608268 5.837285 5.206704 41 H 8.351583 5.192123 2.596954 4.754446 5.441584 42 H 5.843705 3.436315 6.098982 4.874894 2.130430 43 H 2.445228 6.812816 11.103303 6.168645 6.683597 44 H 7.988046 6.365400 7.067434 4.607547 3.129264 45 H 4.428414 8.666800 12.651799 7.013053 7.895202 46 H 4.905288 7.481574 10.171302 4.051961 6.173124 47 H 6.770904 10.836257 14.517118 8.492507 9.609388 48 H 7.114109 9.936768 12.434224 6.290372 8.272225 6 7 8 9 10 6 N 0.000000 7 N 5.095210 0.000000 8 N 6.966917 2.252643 0.000000 9 N 7.608833 10.738358 12.739498 0.000000 10 C 3.231803 2.969042 4.488288 10.393243 0.000000 11 C 2.494549 4.447272 5.930072 10.046716 1.559945 12 C 3.589162 2.425797 3.605261 10.456642 1.545803 13 C 4.670001 3.409158 4.386774 11.831909 1.533403 14 C 3.018406 5.376604 7.010242 10.085064 2.550135 15 C 1.298476 4.884390 6.488908 8.867919 2.553644 16 C 5.520082 4.296382 4.661411 12.931015 2.574526 17 C 5.495850 3.687965 4.700318 12.223317 2.546930 18 C 1.376571 5.989053 7.757376 6.861708 4.436286 19 C 6.849447 5.215238 5.204195 14.225855 3.864169 20 C 6.830500 4.712961 5.236650 13.575003 3.842030 21 C 6.061183 2.196960 1.323656 12.320824 3.595119 22 C 2.314019 6.459320 7.932027 7.769449 4.804757 23 C 7.391512 5.363713 5.451020 14.495590 4.329254 24 C 2.453373 6.717398 8.618613 5.392281 5.550734 25 C 6.404689 1.322755 1.352588 11.785618 4.116895 26 C 3.743710 7.842131 9.627348 4.830638 6.819129 27 C 2.828655 6.601441 8.685028 4.831126 5.640409 28 C 4.877713 8.717967 10.571834 3.509255 7.924690 29 C 4.213765 7.615942 9.717745 3.509376 6.931878 30 C 5.070246 8.620751 10.617638 2.590961 7.978393 31 C 6.464513 9.759873 11.764086 1.162684 9.297864 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975712 2.731235 4.161860 9.485977 2.159913 34 H 4.070085 3.300896 3.916529 11.136702 2.193617 35 H 2.788823 5.287870 7.162269 9.302644 2.829139 36 H 4.056943 5.499283 6.959491 11.051003 2.764579 37 H 3.249699 6.381142 7.969545 10.117975 3.498893 38 H 3.790148 1.920709 4.050611 9.743719 1.932024 39 H 5.269194 3.536687 4.938833 11.522505 2.709380 40 H 7.581398 6.052066 5.759787 15.064896 4.726809 41 H 7.572038 5.288361 5.822223 13.983808 4.712078 42 H 6.412338 3.226026 2.152757 12.924753 4.004450 43 H 3.358086 7.318090 8.674024 7.740842 5.823866 44 H 7.107229 2.102387 2.149581 11.951748 4.950637 45 H 4.108536 8.202037 9.821772 5.631443 7.093177 46 H 2.446981 5.923029 8.084886 5.650215 4.884272 47 H 5.844445 9.635592 11.407922 3.492276 8.893205 48 H 4.842407 7.804212 9.969480 3.492706 7.274627 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066270 0.000000 15 C 1.504697 2.906604 3.871116 2.486085 0.000000 16 C 3.154838 3.098837 1.395199 3.812289 4.486721 17 C 3.570817 3.635094 1.396263 3.629049 4.916079 18 C 3.672444 4.451335 5.905976 4.275565 2.218719 19 C 4.435332 4.400232 2.450324 4.831659 5.824796 20 C 4.744702 4.799854 2.441106 4.682152 6.169036 21 C 4.896381 2.530849 3.609928 6.111298 5.431825 22 C 3.910831 4.571911 6.187086 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174056 6.526273 24 C 4.938687 5.581627 7.045901 5.325867 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142983 26 C 6.169148 6.679882 8.326093 6.620461 4.728341 27 C 5.219296 5.885526 7.081141 5.345103 4.121075 28 C 7.360711 7.820510 9.434412 7.690330 5.975667 29 C 6.581722 7.151325 8.351144 6.619078 5.506202 30 C 7.542749 8.031713 9.450561 7.694294 6.305570 31 C 8.916925 9.357455 10.751301 8.998522 7.715712 32 H 1.094319 2.812015 2.633798 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149917 2.579703 34 H 2.762938 1.089940 2.829856 4.230700 3.125494 35 H 2.165422 4.185684 3.537442 1.091009 2.744145 36 H 2.170591 4.234878 2.691605 1.092990 3.440969 37 H 2.162925 4.699341 4.007918 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782058 3.746063 39 H 3.762741 3.868981 2.130448 3.647094 4.943979 40 H 5.144829 5.085000 3.426304 5.605976 6.464845 41 H 5.629558 5.707339 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920039 6.387463 5.616467 43 H 4.944738 5.449294 7.188718 5.797334 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818377 8.580517 6.945470 4.859428 46 H 4.566113 5.329018 6.253292 4.559588 3.714016 47 H 8.300353 8.701556 10.409954 8.675427 6.872127 48 H 7.044677 7.611800 8.613077 6.933234 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640655 6.814646 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758261 1.391184 8.149424 2.424726 0.000000 21 C 3.746559 4.286132 6.827766 4.503041 4.967801 22 C 6.654635 7.289117 1.372965 8.007838 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918065 7.797892 1.469647 9.267850 9.165723 25 C 4.878314 4.314079 7.253580 5.543566 5.039917 26 C 9.117103 9.143448 2.509658 10.483537 10.510184 27 C 8.136418 7.597790 2.481219 9.433196 8.964649 28 C 10.316852 10.141703 3.778426 11.674843 11.520454 29 C 9.457611 8.766790 3.760660 10.737434 10.123238 30 C 10.474954 9.978203 4.270776 11.795617 11.350210 31 C 11.821743 11.197368 5.699034 13.127691 12.559278 32 H 2.736697 3.857054 4.305487 3.967851 4.823864 33 H 4.135685 4.487296 3.630472 5.466153 5.742716 34 H 2.891524 4.123421 4.789288 4.167404 5.117061 35 H 4.546997 3.839357 4.089923 5.565091 4.988103 36 H 3.345335 3.003217 5.342254 4.126958 3.842809 37 H 4.526209 4.631124 4.294141 5.487931 5.574456 38 H 4.015140 2.892896 4.929588 5.068693 4.212574 39 H 3.352001 1.084161 6.606632 3.866839 2.148046 40 H 2.152401 3.866126 8.651053 1.083443 3.410934 41 H 3.842302 2.165449 8.917849 3.400511 1.084124 42 H 3.678396 4.781828 7.101139 4.363318 5.343281 43 H 7.573207 8.328460 2.219827 8.915735 9.582051 44 H 5.764075 4.861773 7.957797 6.324351 5.492399 45 H 9.227917 9.524059 2.744105 10.599316 10.867113 46 H 7.388462 6.654101 2.669064 8.637371 8.005654 47 H 11.240179 11.164331 4.653813 12.608162 12.542951 48 H 9.807965 8.861100 4.628225 11.031374 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040135 8.845217 0.000000 24 C 7.831991 2.536957 9.801345 0.000000 25 C 2.089372 7.653744 5.590005 7.959551 0.000000 26 C 8.831384 3.022845 11.093195 1.402964 9.029185 27 C 8.055462 3.775694 9.774214 1.402382 7.837941 28 C 9.883852 4.406270 12.200369 2.424425 9.869650 29 C 9.194388 4.956927 11.009065 2.425332 8.787871 30 C 10.053279 5.215039 12.167422 2.801321 9.763698 31 C 11.286052 6.619654 13.438939 4.229598 10.848388 32 H 4.932051 4.210177 4.841784 5.685541 6.023789 33 H 3.200708 3.813806 6.125282 4.665796 3.870578 34 H 2.644133 4.597205 5.107104 6.059924 4.134403 35 H 6.395686 4.867240 5.722382 4.890377 6.516176 36 H 6.130327 5.780779 4.311360 6.390262 6.561047 37 H 6.992461 4.639013 5.928877 5.348548 7.579847 38 H 3.676106 5.656084 5.115235 5.628950 3.138567 39 H 4.673279 7.271868 3.372147 7.420727 4.257622 40 H 5.014882 8.509372 2.162193 9.983313 6.292924 41 H 5.752459 9.428395 2.144692 9.837581 5.504515 42 H 1.081204 6.933272 5.138537 8.219898 3.149161 43 H 7.602223 1.080621 9.816624 2.946992 8.460000 44 H 3.135160 8.472832 6.176518 8.523609 1.081474 45 H 8.938704 2.724623 11.328460 2.165072 9.361426 46 H 7.495594 4.041942 8.879652 2.146511 7.179604 47 H 10.709690 5.065159 13.184778 3.407462 10.753439 48 H 9.558015 5.899373 11.170680 3.408667 8.934397 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516191 8.389079 33 H 5.701892 5.033405 6.817934 6.267664 7.067108 34 H 7.053727 6.561814 8.284170 7.868377 8.649532 35 H 6.246464 4.652201 7.182038 5.841632 7.013038 36 H 7.700589 6.336345 8.755498 7.577659 8.706237 37 H 6.539017 5.498952 7.627061 6.752585 7.724367 38 H 6.922295 5.333559 7.787594 6.409716 7.568159 39 H 8.795599 7.042546 9.686060 8.119200 9.389370 40 H 11.140727 10.255921 12.380708 11.587596 12.590598 41 H 11.208391 9.504667 12.145437 10.585484 11.866431 42 H 9.152808 8.599624 10.284897 9.794228 10.582187 43 H 2.913954 4.322643 4.250370 5.322036 5.296144 44 H 9.590786 8.255438 10.319927 9.086196 10.091759 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387806 3.255220 0.000000 34 H 10.014079 2.600318 1.779291 0.000000 35 H 8.253184 3.058780 4.263559 4.742531 0.000000 36 H 9.983759 2.497022 4.715381 4.521858 1.776177 37 H 9.030396 2.473890 4.856457 4.871169 1.774211 38 H 8.739459 4.031682 2.596255 3.461022 3.486428 39 H 10.539915 4.317408 4.524857 4.582933 3.537708 40 H 13.949323 4.492495 6.144177 4.647854 6.435102 41 H 13.012463 5.803947 6.595761 6.117196 5.550273 42 H 11.860752 4.892950 3.583636 2.543196 6.828778 43 H 6.630067 5.142332 4.653310 5.377857 5.923696 44 H 11.080812 6.955248 4.765035 5.186625 7.111200 45 H 4.579365 6.841124 5.852232 7.031718 6.730762 46 H 4.595074 5.568997 4.604101 6.095485 3.760319 47 H 2.674790 8.952425 7.677661 9.100742 8.212683 48 H 2.674674 8.044441 6.794767 8.420523 6.039843 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983583 4.817239 0.000000 39 H 3.164107 4.705046 2.406568 0.000000 40 H 4.929315 6.131859 6.047396 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394253 7.166107 4.506688 5.344249 4.655061 43 H 6.816029 5.599310 6.650618 8.332463 9.349289 44 H 7.244552 8.325997 3.662061 4.639125 7.108612 45 H 8.028972 6.785771 7.414431 9.288268 11.167956 46 H 5.482082 4.845245 4.479077 6.044130 9.511453 47 H 9.751568 8.559785 8.797366 10.735284 13.276258 48 H 7.808019 7.138909 6.533479 8.108709 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473605 7.597079 0.000000 44 H 5.766176 4.166474 9.281385 0.000000 45 H 11.638128 9.138462 2.245581 10.004308 0.000000 46 H 8.497680 8.099068 4.796306 7.574041 4.297090 47 H 13.190331 11.064181 4.696867 11.209080 2.451696 48 H 10.539261 10.243601 6.345035 9.119314 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2630973831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2297 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1279 570. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000519 -0.000002891 -0.000001869 2 9 0.000000312 -0.000002231 -0.000000681 3 9 -0.000000095 0.000001192 -0.000000214 4 8 -0.000000215 0.000001298 0.000000561 5 7 -0.000000168 -0.000001011 0.000002852 6 7 0.000000331 -0.000000044 -0.000001374 7 7 -0.000000113 0.000000291 0.000003369 8 7 -0.000000054 -0.000001295 0.000004945 9 7 -0.000000251 0.000002485 -0.000000006 10 6 0.000000008 0.000000021 0.000000024 11 6 0.000000017 -0.000000351 -0.000001682 12 6 0.000000057 -0.000001323 0.000001200 13 6 -0.000000037 0.000000337 -0.000000014 14 6 0.000000015 0.000000971 -0.000002672 15 6 0.000000139 -0.000001066 -0.000001410 16 6 0.000000111 -0.000000790 -0.000000436 17 6 -0.000000252 0.000001766 0.000000290 18 6 0.000000150 -0.000001106 -0.000001165 19 6 0.000000087 -0.000000546 -0.000000483 20 6 -0.000000221 0.000002092 0.000000260 21 6 -0.000000050 -0.000001711 0.000003539 22 6 0.000000356 -0.000002602 -0.000001764 23 6 -0.000000115 0.000000924 -0.000000193 24 6 0.000000058 -0.000000327 -0.000001096 25 6 -0.000000377 0.000000234 0.000004734 26 6 0.000000184 -0.000001164 -0.000001112 27 6 -0.000000068 0.000001239 -0.000000723 28 6 0.000000128 -0.000000432 -0.000000889 29 6 -0.000000183 0.000001953 -0.000000374 30 6 -0.000000100 0.000001155 -0.000000583 31 6 -0.000000281 0.000001809 -0.000000166 32 1 0.000000247 -0.000001286 -0.000001969 33 1 0.000000135 -0.000001402 0.000001337 34 1 0.000000223 -0.000002395 0.000000812 35 1 -0.000000082 0.000001953 -0.000002256 36 1 -0.000000008 0.000001449 -0.000002696 37 1 0.000000144 0.000000676 -0.000003800 38 1 -0.000000264 0.000001435 0.000001700 39 1 -0.000000337 0.000002677 0.000000601 40 1 0.000000211 -0.000001463 -0.000000790 41 1 -0.000000395 0.000003222 0.000000490 42 1 0.000000206 -0.000002879 0.000003066 43 1 0.000000436 -0.000003481 -0.000001921 44 1 -0.000000425 0.000001015 0.000005633 45 1 0.000000358 -0.000002357 -0.000001441 46 1 -0.000000173 0.000001874 -0.000000598 47 1 0.000000185 -0.000001084 -0.000000937 48 1 -0.000000356 0.000003167 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000034 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 113 DE= -2.27D-11 DEPred=-2.19D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 0 Eigenvalues --- 0.00061 0.00163 0.00271 0.00310 0.00487 Eigenvalues --- 0.00544 0.01031 0.01237 0.01459 0.01514 Eigenvalues --- 0.01814 0.01874 0.01921 0.02004 0.02067 Eigenvalues --- 0.02098 0.02138 0.02168 0.02171 0.02182 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02323 0.02475 Eigenvalues --- 0.02521 0.02912 0.03391 0.03913 0.04646 Eigenvalues --- 0.04898 0.05111 0.05383 0.05596 0.05677 Eigenvalues --- 0.05772 0.05893 0.06041 0.06791 0.07233 Eigenvalues --- 0.07532 0.08459 0.09087 0.09294 0.12081 Eigenvalues --- 0.12553 0.14004 0.14465 0.15038 0.15383 Eigenvalues --- 0.15948 0.15973 0.16003 0.16010 0.16031 Eigenvalues --- 0.16049 0.16062 0.16212 0.16327 0.16860 Eigenvalues --- 0.18766 0.18922 0.20041 0.21204 0.21374 Eigenvalues --- 0.21893 0.22379 0.22695 0.23375 0.23504 Eigenvalues --- 0.24043 0.24444 0.24548 0.24758 0.24988 Eigenvalues --- 0.25159 0.25755 0.25969 0.26953 0.27452 Eigenvalues --- 0.27922 0.28563 0.30020 0.30500 0.31138 Eigenvalues --- 0.32813 0.32917 0.33828 0.34451 0.34475 Eigenvalues --- 0.34505 0.34596 0.34773 0.35121 0.35227 Eigenvalues --- 0.35387 0.35423 0.35443 0.35516 0.35598 Eigenvalues --- 0.35741 0.35806 0.35979 0.36134 0.36223 Eigenvalues --- 0.37588 0.41182 0.42031 0.42525 0.42925 Eigenvalues --- 0.43448 0.43676 0.45058 0.45758 0.46190 Eigenvalues --- 0.46283 0.46477 0.47408 0.47736 0.47984 Eigenvalues --- 0.48286 0.49390 0.50190 0.51306 0.52214 Eigenvalues --- 0.53267 0.54864 0.55738 0.57469 0.60965 Eigenvalues --- 0.63813 0.64908 1.27198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.27366373D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.11106944D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45376 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 0.00000 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1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 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-3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04931 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12698 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 -0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02529 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91643 0.00000 0.00000 0.00002 0.00002 1.91646 D64 -1.25247 0.00000 0.00000 0.00002 0.00002 -1.25245 D65 -2.18636 0.00000 0.00000 0.00003 0.00003 -2.18633 D66 0.92792 0.00000 0.00000 0.00003 0.00003 0.92794 D67 -0.12143 0.00000 0.00000 0.00003 0.00003 -0.12141 D68 2.99284 0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12424 -0.00000 0.00000 -0.00000 -0.00000 -3.12424 D90 0.01753 -0.00000 0.00000 -0.00000 -0.00000 0.01753 D91 0.01574 -0.00000 0.00000 0.00000 0.00000 0.01574 D92 -3.12568 0.00000 0.00000 0.00000 0.00000 -3.12568 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000032 0.000004 NO Predicted change in Energy=-5.654033D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699215 2.560503 2 9 0 -3.564195 -1.141133 1.726121 3 9 0 -6.997833 -1.095849 -1.446809 4 8 0 -0.865139 0.299097 -1.248629 5 7 0 -2.138674 2.031012 0.744896 6 7 0 1.551829 -1.018686 0.226074 7 7 0 -1.836899 2.740393 -0.362835 8 7 0 -3.519341 3.728122 0.763300 9 7 0 8.662030 0.908800 -1.677649 10 6 0 -1.555350 -0.206459 -0.134785 11 6 0 -0.883256 -1.559378 0.254223 12 6 0 -1.436215 0.798075 1.034072 13 6 0 -3.029950 -0.451156 -0.476842 14 6 0 -0.800263 -2.502912 -0.946779 15 6 0 0.480487 -1.380404 0.864375 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507683 -0.230946 -1.770221 18 6 0 2.651605 -0.963632 1.052155 19 6 0 -5.296488 -1.126409 0.164192 20 6 0 -4.838478 -0.441989 -2.116398 21 6 0 -3.143233 2.630367 1.400122 22 6 0 2.402604 -1.301832 2.359309 23 6 0 -5.711756 -0.886713 -1.136778 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694751 3.745799 -0.308724 26 6 0 5.109998 -0.509801 1.272893 27 6 0 4.036723 -0.229550 -0.871128 28 6 0 6.322514 -0.131776 0.722088 29 6 0 5.244365 0.149962 -1.433818 30 6 0 6.396693 0.200987 -0.638261 31 6 0 7.645463 0.591200 -1.211221 32 1 0 -1.524015 -2.012520 1.016866 33 1 0 -0.379398 1.029938 1.189482 34 1 0 -1.852695 0.390279 1.955059 35 1 0 -0.145847 -2.084461 -1.712898 36 1 0 -1.791231 -2.664029 -1.378809 37 1 0 -0.399249 -3.470731 -0.634997 38 1 0 -1.068410 1.252697 -1.303745 39 1 0 -2.801794 0.108817 -2.519679 40 1 0 -5.983362 -1.475461 0.925911 41 1 0 -5.196859 -0.267898 -3.124654 42 1 0 -3.555708 2.243195 2.321514 43 1 0 3.085088 -1.341532 3.196197 44 1 0 -2.716502 4.514512 -1.069114 45 1 0 5.073543 -0.764611 2.326799 46 1 0 3.139912 -0.270855 -1.478757 47 1 0 7.214237 -0.092765 1.338433 48 1 0 5.301340 0.407600 -2.486078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595133 4.267119 6.292462 0.000000 5 N 5.055919 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712130 3.122985 4.815563 7 N 5.912208 4.734293 6.521272 2.772882 1.349577 8 N 7.136059 4.963736 6.344697 4.780257 2.187867 9 N 9.345861 12.855678 15.789338 9.556293 11.125794 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653927 2.961040 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078990 6.374930 2.818968 5.020914 15 C 1.746932 4.142380 7.832484 3.015994 4.302562 16 C 5.222127 1.350269 3.589125 3.734634 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254751 9.968648 4.388118 5.657656 19 C 6.530297 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133963 4.646684 21 C 5.937868 3.808897 6.070226 4.200050 1.340778 22 C 1.710429 6.002453 10.143824 5.124289 5.859811 23 C 7.489972 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128796 5.189853 6.622864 25 C 7.053732 5.364571 6.576724 4.013808 2.088021 26 C 4.698071 8.708939 12.423357 6.535645 7.699205 27 C 4.973003 8.083975 11.083469 4.944717 6.771795 28 C 6.072588 9.988689 13.530158 7.465369 8.733263 29 C 6.289889 9.446845 12.305431 6.114130 7.924293 30 C 6.761257 10.325255 13.481426 7.288099 8.838247 31 C 8.185533 11.716885 14.742040 8.515695 10.081111 32 H 2.767223 2.329097 6.072286 3.303053 4.099015 33 H 3.256716 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939821 6.928049 2.532642 5.191265 36 H 4.786746 3.886284 5.438061 3.107203 5.164712 37 H 3.830534 4.584625 7.059774 3.847752 5.932864 38 H 5.192026 4.597766 6.379200 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846039 40 H 6.933693 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441590 42 H 5.843720 3.436312 6.098992 4.874896 2.130430 43 H 2.445228 6.812801 11.103295 6.168666 6.683609 44 H 7.988078 6.365394 7.067432 4.607548 3.129264 45 H 4.428415 8.666782 12.651796 7.013067 7.895189 46 H 4.905287 7.481556 10.171307 4.051942 6.173062 47 H 6.770905 10.836235 14.517117 8.492512 9.609353 48 H 7.114108 9.936745 12.434230 6.290351 8.272150 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966890 2.252643 0.000000 9 N 7.608832 10.738294 12.739411 0.000000 10 C 3.231795 2.969042 4.488289 10.393223 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589135 2.425797 3.605261 10.456588 1.545803 13 C 4.669998 3.409157 4.386778 11.831898 1.533403 14 C 3.018418 5.376602 7.010245 10.085085 2.550135 15 C 1.298477 4.884392 6.488904 8.867919 2.553645 16 C 5.520076 4.296378 4.661410 12.931000 2.574527 17 C 5.495852 3.687968 4.700327 12.223318 2.546930 18 C 1.376571 5.989045 7.757356 6.861708 4.436283 19 C 6.849443 5.215234 5.204195 14.225845 3.864169 20 C 6.830503 4.712962 5.236659 13.575008 3.842029 21 C 6.061154 2.196960 1.323656 12.320743 3.595121 22 C 2.314018 6.459336 7.932031 7.769449 4.804763 23 C 7.391512 5.363712 5.451025 14.495590 4.329254 24 C 2.453373 6.717373 8.618574 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785542 4.116895 26 C 3.743709 7.842113 9.627314 4.830638 6.819123 27 C 2.828655 6.601390 8.684965 4.831126 5.640392 28 C 4.877712 8.717937 10.571784 3.509255 7.924680 29 C 4.213764 7.615880 9.717670 3.509376 6.931858 30 C 5.070245 8.620700 10.617570 2.590961 7.978377 31 C 6.464513 9.759814 11.764007 1.162684 9.297846 32 H 3.327743 4.958997 6.082811 10.933894 2.142228 33 H 2.975677 2.731236 4.161859 9.485912 2.159913 34 H 4.070055 3.300896 3.916529 11.136645 2.193617 35 H 2.788834 5.287868 7.162272 9.302663 2.829141 36 H 4.056952 5.499279 6.959496 11.051022 2.764578 37 H 3.249719 6.381141 7.969547 10.118013 3.498893 38 H 3.790142 1.920710 4.050613 9.743691 1.932024 39 H 5.269199 3.536692 4.938845 11.522510 2.709380 40 H 7.581392 6.052061 5.759784 15.064883 4.726809 41 H 7.572044 5.288364 5.822235 13.983820 4.712078 42 H 6.412307 3.226026 2.152757 12.924668 4.004453 43 H 3.358086 7.318113 8.674034 7.740843 5.823874 44 H 7.107210 2.102387 2.149581 11.951672 4.950637 45 H 4.108536 8.202036 9.821754 5.631443 7.093177 46 H 2.446979 5.922967 8.084818 5.650215 4.884250 47 H 5.844445 9.635567 11.407877 3.492276 8.893198 48 H 4.842406 7.804136 9.969390 3.492706 7.274603 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812301 4.486717 17 C 3.570815 3.635096 1.396263 3.629051 4.916080 18 C 3.672445 4.451316 5.905974 4.275571 2.218719 19 C 4.435333 4.400231 2.450323 4.831672 5.824792 20 C 4.744700 4.799855 2.441106 4.682157 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431819 22 C 3.910830 4.571913 6.187087 4.757222 2.436296 23 C 5.069691 5.082455 2.795945 5.174066 6.526271 24 C 4.938688 5.581595 7.045896 5.325879 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679856 8.326089 6.620469 4.728341 27 C 5.219296 5.885478 7.081132 5.345122 4.121074 28 C 7.360712 7.820475 9.434406 7.690342 5.975668 29 C 6.581723 7.151272 8.351134 6.619100 5.506201 30 C 7.542750 8.031666 9.450553 7.694312 6.305570 31 C 8.916926 9.357404 10.751291 8.998541 7.715712 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125483 35 H 2.165421 4.185680 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868983 2.130447 3.647091 4.943983 40 H 5.144830 5.084998 3.426304 5.605991 6.464840 41 H 5.629556 5.707341 3.426366 5.391520 7.027252 42 H 5.086773 2.870215 3.920045 6.387469 5.616458 43 H 4.944737 5.449302 7.188719 5.797327 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979194 45 H 6.356940 6.818364 8.580516 6.945473 4.859429 46 H 4.566113 5.328964 6.253282 4.559611 3.714015 47 H 8.300353 8.701526 10.409949 8.675437 6.872128 48 H 7.044678 7.611739 8.613065 6.933259 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814650 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149428 2.424726 0.000000 21 C 3.746559 4.286141 6.827742 4.503043 4.967810 22 C 6.654628 7.289122 1.372965 8.007829 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918054 7.797896 1.469648 9.267843 9.165727 25 C 4.878311 4.314085 7.253568 5.543563 5.039922 26 C 9.117092 9.143452 2.509658 10.483528 10.510188 27 C 8.136407 7.597791 2.481219 9.433189 8.964654 28 C 10.316840 10.141706 3.778426 11.674834 11.520459 29 C 9.457598 8.766790 3.760660 10.737427 10.123243 30 C 10.474941 9.978204 4.270776 11.795609 11.350215 31 C 11.821728 11.197369 5.699034 13.127682 12.559283 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630449 5.466152 5.742717 34 H 2.891523 4.123423 4.789261 4.167404 5.117063 35 H 4.547011 3.839368 4.089928 5.565109 4.988118 36 H 3.345353 3.003216 5.342259 4.126978 3.842813 37 H 4.526218 4.631123 4.294151 5.487941 5.574458 38 H 4.015138 2.892896 4.929593 5.068691 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917856 3.400511 1.084124 42 H 3.678399 4.781838 7.101109 4.363323 5.343293 43 H 7.573199 8.328465 2.219827 8.915725 9.582053 44 H 5.764071 4.861778 7.957790 6.324346 5.492402 45 H 9.227908 9.524065 2.744105 10.599307 10.867118 46 H 7.388451 6.654101 2.669063 8.637366 8.005659 47 H 11.240166 11.164336 4.653813 12.608152 12.542956 48 H 9.807951 8.861099 4.628225 11.031367 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040141 8.845212 0.000000 24 C 7.831949 2.536957 9.801345 0.000000 25 C 2.089372 7.653757 5.590005 7.959520 0.000000 26 C 8.831346 3.022846 11.093193 1.402964 9.029161 27 C 8.055400 3.775694 9.774215 1.402382 7.837885 28 C 9.883802 4.406271 12.200368 2.424425 9.869612 29 C 9.194315 4.956927 11.009066 2.425332 8.787801 30 C 10.053213 5.215040 12.167422 2.801321 9.763639 31 C 11.285977 6.619655 13.438938 4.229598 10.848319 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813814 6.125282 4.665755 3.870579 34 H 2.644134 4.597197 5.107105 6.059886 4.134403 35 H 6.395688 4.867235 5.722400 4.890388 6.516176 36 H 6.130335 5.780775 4.311374 6.390272 6.561046 37 H 6.992464 4.639005 5.928884 5.348569 7.579847 38 H 3.676107 5.656105 5.115234 5.628945 3.138568 39 H 4.673290 7.271878 3.372147 7.420736 4.257631 40 H 5.014881 8.509359 2.162193 9.983303 6.292919 41 H 5.752471 9.428399 2.144692 9.837590 5.504523 42 H 1.081204 6.933262 5.138546 8.219851 3.149161 43 H 7.602228 1.080621 9.816619 2.946992 8.460021 44 H 3.135160 8.472850 6.176517 8.523583 1.081474 45 H 8.938681 2.724625 11.328458 2.165072 9.361420 46 H 7.495528 4.041941 8.879654 2.146510 7.179539 47 H 10.709643 5.065160 13.184776 3.407462 10.753406 48 H 9.557932 5.899373 11.170682 3.408667 8.934312 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701861 5.033343 6.817893 6.267597 7.067051 34 H 7.053693 6.561765 8.284129 7.868322 8.649482 35 H 6.246471 4.652221 7.182049 5.841654 7.013055 36 H 7.700597 6.336362 8.755509 7.577678 8.706253 37 H 6.539033 5.498987 7.627083 6.752623 7.724400 38 H 6.922296 5.333535 7.787587 6.409686 7.568139 39 H 8.795609 7.042551 9.686069 8.119204 9.389377 40 H 11.140714 10.255912 12.380695 11.587587 12.590586 41 H 11.208400 9.504677 12.145448 10.585495 11.866442 42 H 9.152762 8.599561 10.284840 9.794154 10.582116 43 H 2.913954 4.322643 4.250371 5.322036 5.296145 44 H 9.590768 8.255384 10.319894 9.086128 10.091702 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392626 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387744 3.255226 0.000000 34 H 10.014025 2.600323 1.779291 0.000000 35 H 8.253202 3.058780 4.263548 4.742529 0.000000 36 H 9.983777 2.497023 4.715378 4.521864 1.776177 37 H 9.030432 2.473889 4.856453 4.871169 1.774211 38 H 8.739434 4.031682 2.596255 3.461022 3.486425 39 H 10.539921 4.317399 4.524858 4.582935 3.537714 40 H 13.949311 4.492491 6.144176 4.647853 6.435121 41 H 13.012475 5.803936 6.595762 6.117198 5.550287 42 H 11.860672 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142329 4.653326 5.377852 5.923689 44 H 11.080744 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852219 7.031695 6.730764 46 H 4.595074 5.568999 4.604031 6.095433 3.760345 47 H 2.674790 8.952426 7.677626 9.100704 8.212692 48 H 2.674674 8.044444 6.794691 8.420464 6.039869 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929339 6.131872 6.047393 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344260 4.655063 43 H 6.816023 5.599298 6.650643 8.332474 9.349274 44 H 7.244549 8.325996 3.662062 4.639134 7.108605 45 H 8.028976 6.785777 7.414443 9.288281 11.167942 46 H 5.482102 4.845286 4.479041 6.044132 9.511447 47 H 9.751578 8.559804 8.797364 10.735294 13.276243 48 H 7.808042 7.138954 6.533438 8.108710 11.938680 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473610 7.597073 0.000000 44 H 5.766183 4.166474 9.281411 0.000000 45 H 11.638137 9.138430 2.245583 10.004308 0.000000 46 H 8.497690 8.099002 4.796306 7.573977 4.297090 47 H 13.190342 11.064126 4.696868 11.209053 2.451696 48 H 10.539272 10.243518 6.345035 9.119227 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637202704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002872 -0.000002035 2 9 0.000000285 -0.000002236 -0.000000734 3 9 -0.000000184 0.000001176 -0.000000255 4 8 -0.000000110 0.000001398 0.000000595 5 7 -0.000000037 -0.000000961 0.000002695 6 7 -0.000000144 -0.000000315 -0.000001239 7 7 -0.000000290 0.000000276 0.000003566 8 7 -0.000000214 -0.000001039 0.000004809 9 7 -0.000000251 0.000002439 0.000000003 10 6 -0.000000068 0.000000029 0.000000123 11 6 0.000000224 -0.000000369 -0.000001435 12 6 0.000000154 -0.000001326 0.000001211 13 6 -0.000000043 0.000000316 -0.000000022 14 6 0.000000041 0.000001073 -0.000002638 15 6 0.000000207 -0.000000934 -0.000001626 16 6 0.000000115 -0.000000791 -0.000000461 17 6 -0.000000174 0.000001801 0.000000353 18 6 0.000000244 -0.000001000 -0.000001456 19 6 0.000000057 -0.000000564 -0.000000502 20 6 -0.000000282 0.000002095 0.000000211 21 6 0.000000075 -0.000001964 0.000003512 22 6 0.000000391 -0.000002572 -0.000001581 23 6 -0.000000031 0.000000895 -0.000000076 24 6 0.000000104 -0.000000315 -0.000001067 25 6 -0.000000189 0.000000134 0.000004703 26 6 0.000000347 -0.000001132 -0.000001124 27 6 -0.000000097 0.000001265 -0.000000701 28 6 0.000000102 -0.000000386 -0.000001063 29 6 -0.000000043 0.000001967 -0.000000347 30 6 0.000000016 0.000001116 -0.000000483 31 6 -0.000000496 0.000001798 -0.000000107 32 1 0.000000287 -0.000001274 -0.000002029 33 1 0.000000052 -0.000001412 0.000001350 34 1 0.000000239 -0.000002357 0.000000775 35 1 -0.000000108 0.000001899 -0.000002272 36 1 -0.000000015 0.000001433 -0.000002724 37 1 0.000000133 0.000000684 -0.000003834 38 1 -0.000000256 0.000001394 0.000001668 39 1 -0.000000369 0.000002697 0.000000602 40 1 0.000000218 -0.000001474 -0.000000802 41 1 -0.000000400 0.000003230 0.000000475 42 1 0.000000128 -0.000002930 0.000003176 43 1 0.000000582 -0.000003479 -0.000001746 44 1 -0.000000440 0.000001049 0.000005641 45 1 0.000000310 -0.000002363 -0.000001406 46 1 -0.000000210 0.000001862 -0.000000651 47 1 0.000000125 -0.000001104 -0.000000940 48 1 -0.000000387 0.000003144 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001528 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 0.000000046 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 114 DE= 3.27D-11 DEPred=-5.65D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 0 Eigenvalues --- 0.00061 0.00157 0.00277 0.00310 0.00485 Eigenvalues --- 0.00543 0.01029 0.01237 0.01458 0.01517 Eigenvalues --- 0.01816 0.01881 0.01923 0.02003 0.02070 Eigenvalues --- 0.02101 0.02139 0.02168 0.02172 0.02181 Eigenvalues --- 0.02193 0.02208 0.02217 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02280 0.02323 0.02476 Eigenvalues --- 0.02521 0.02906 0.03376 0.03912 0.04589 Eigenvalues --- 0.04892 0.05110 0.05389 0.05596 0.05673 Eigenvalues --- 0.05764 0.05885 0.06025 0.06806 0.07218 Eigenvalues --- 0.07541 0.08456 0.09061 0.09295 0.12100 Eigenvalues --- 0.12537 0.14030 0.14457 0.15052 0.15380 Eigenvalues --- 0.15949 0.15971 0.16003 0.16009 0.16031 Eigenvalues --- 0.16049 0.16058 0.16215 0.16329 0.16881 Eigenvalues --- 0.18767 0.18927 0.20064 0.21143 0.21393 Eigenvalues --- 0.21890 0.22376 0.22697 0.23376 0.23499 Eigenvalues --- 0.24039 0.24435 0.24557 0.24756 0.24987 Eigenvalues --- 0.25160 0.25757 0.25964 0.26966 0.27449 Eigenvalues --- 0.27907 0.28545 0.30009 0.30503 0.31102 Eigenvalues --- 0.32805 0.32926 0.33835 0.34451 0.34475 Eigenvalues --- 0.34505 0.34605 0.34771 0.35119 0.35225 Eigenvalues --- 0.35389 0.35425 0.35442 0.35516 0.35598 Eigenvalues --- 0.35739 0.35812 0.35985 0.36125 0.36256 Eigenvalues --- 0.37604 0.41101 0.42010 0.42527 0.42954 Eigenvalues --- 0.43449 0.43678 0.45042 0.45783 0.46216 Eigenvalues --- 0.46266 0.46469 0.47410 0.47740 0.47995 Eigenvalues --- 0.48317 0.49374 0.50216 0.51250 0.52208 Eigenvalues --- 0.53263 0.54896 0.55733 0.57470 0.60956 Eigenvalues --- 0.63766 0.64905 1.27209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.60359664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19316 0.80684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 0.00000 -0.00000 0.00000 -0.00000 1.98261 A37 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 0.00000 -0.00000 1.92231 A58 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 0.00000 2.12949 A63 2.12501 0.00000 -0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 0.00000 0.00000 2.11046 A73 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-0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.167776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699191 2.560506 2 9 0 -3.564199 -1.141146 1.726113 3 9 0 -6.997826 -1.095857 -1.446827 4 8 0 -0.865138 0.299112 -1.248619 5 7 0 -2.138688 2.031011 0.744911 6 7 0 1.551832 -1.018683 0.226072 7 7 0 -1.836911 2.740399 -0.362815 8 7 0 -3.519363 3.728115 0.763317 9 7 0 8.662042 0.908761 -1.677662 10 6 0 -1.555352 -0.206452 -0.134780 11 6 0 -0.883254 -1.559371 0.254223 12 6 0 -1.436225 0.798076 1.034083 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800258 -2.502901 -0.946782 15 6 0 0.480489 -1.380395 0.864375 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507679 -0.230936 -1.770222 18 6 0 2.651607 -0.963623 1.052153 19 6 0 -5.296486 -1.126420 0.164179 20 6 0 -4.838472 -0.441983 -2.116405 21 6 0 -3.143252 2.630359 1.400135 22 6 0 2.402605 -1.301811 2.359311 23 6 0 -5.711751 -0.886718 -1.136790 24 6 0 3.948693 -0.565168 0.487648 25 6 0 -2.694768 3.745801 -0.308702 26 6 0 5.109997 -0.509777 1.272895 27 6 0 4.036734 -0.229581 -0.871139 28 6 0 6.322516 -0.131761 0.722087 29 6 0 5.244379 0.149921 -1.433831 30 6 0 6.396701 0.200968 -0.638269 31 6 0 7.645474 0.591170 -1.211232 32 1 0 -1.524011 -2.012518 1.016864 33 1 0 -0.379409 1.029943 1.189497 34 1 0 -1.852705 0.390273 1.955066 35 1 0 -0.145844 -2.084445 -1.712901 36 1 0 -1.791226 -2.664020 -1.378812 37 1 0 -0.399239 -3.470718 -0.635004 38 1 0 -1.068412 1.252712 -1.303731 39 1 0 -2.801789 0.108834 -2.519676 40 1 0 -5.983361 -1.475480 0.925894 41 1 0 -5.196851 -0.267887 -3.124661 42 1 0 -3.555730 2.243180 2.321524 43 1 0 3.085089 -1.341506 3.196199 44 1 0 -2.716519 4.514518 -1.069089 45 1 0 5.073537 -0.764560 2.326807 46 1 0 3.139926 -0.270903 -1.478773 47 1 0 7.214235 -0.092732 1.338437 48 1 0 5.301359 0.407533 -2.486097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122986 4.815575 7 N 5.912193 4.734294 6.521272 2.772882 1.349577 8 N 7.136045 4.963738 6.344695 4.780257 2.187867 9 N 9.345860 12.855691 15.789340 9.556303 11.125829 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835067 12 C 3.653913 2.961041 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417631 2.906574 14 C 3.918418 4.078985 6.374926 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222127 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254757 9.968649 4.388115 5.657664 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646683 21 C 5.937855 3.808899 6.070224 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124281 5.859806 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128797 5.189854 6.622880 25 C 7.053716 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708944 12.423356 6.535639 7.699208 27 C 4.973003 8.083987 11.083473 4.944730 6.771833 28 C 6.072587 9.988696 13.530158 7.465367 8.733274 29 C 6.289889 9.446859 12.305434 6.114144 7.924335 30 C 6.761257 10.325266 13.481428 7.288105 8.838276 31 C 8.185532 11.716897 14.742042 8.515704 10.081143 32 H 2.767225 2.329096 6.072289 3.303053 4.099014 33 H 3.256698 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308002 6.344583 3.353684 2.058709 35 H 4.383502 4.939816 6.928042 2.532644 5.191266 36 H 4.786751 3.886276 5.438056 3.107208 5.164712 37 H 3.830545 4.584621 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324308 3.846036 40 H 6.933696 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843709 3.436313 6.098989 4.874895 2.130430 43 H 2.445228 6.812806 11.103297 6.168657 6.683601 44 H 7.988062 6.365396 7.067432 4.607548 3.129264 45 H 4.428414 8.666783 12.651794 7.013054 7.895176 46 H 4.905288 7.481571 10.171312 4.051966 6.173114 47 H 6.770904 10.836240 14.517115 8.492507 9.609356 48 H 7.114109 9.936762 12.434235 6.290373 8.272205 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738330 12.739457 0.000000 10 C 3.231799 2.969042 4.488289 10.393235 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589147 2.425797 3.605261 10.456615 1.545803 13 C 4.670000 3.409157 4.386776 11.831906 1.533403 14 C 3.018413 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296379 4.661410 12.931009 2.574527 17 C 5.495852 3.687966 4.700324 12.223322 2.546930 18 C 1.376571 5.989049 7.757364 6.861708 4.436285 19 C 6.849446 5.215235 5.204195 14.225852 3.864169 20 C 6.830503 4.712961 5.236656 13.575010 3.842029 21 C 6.061167 2.196960 1.323656 12.320784 3.595120 22 C 2.314019 6.459328 7.932026 7.769449 4.804760 23 C 7.391512 5.363712 5.451023 14.495594 4.329254 24 C 2.453373 6.717386 8.618592 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785584 4.116895 26 C 3.743710 7.842112 9.627318 4.830638 6.819123 27 C 2.828655 6.601430 8.685010 4.831126 5.640406 28 C 4.877713 8.717945 10.571798 3.509255 7.924683 29 C 4.213765 7.615925 9.717720 3.509376 6.931874 30 C 5.070246 8.620728 10.617605 2.590961 7.978386 31 C 6.464513 9.759847 11.764048 1.162684 9.297857 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731235 4.161859 9.485944 2.159913 34 H 4.070068 3.300896 3.916529 11.136672 2.193617 35 H 2.788829 5.287869 7.162271 9.302655 2.829140 36 H 4.056948 5.499281 6.959495 11.051013 2.764578 37 H 3.249709 6.381142 7.969547 10.117994 3.498893 38 H 3.790147 1.920710 4.050613 9.743710 1.932024 39 H 5.269198 3.536690 4.938841 11.522513 2.709380 40 H 7.581395 6.052062 5.759784 15.064891 4.726809 41 H 7.572043 5.288362 5.822231 13.983820 4.712078 42 H 6.412320 3.226026 2.152757 12.924709 4.004452 43 H 3.358086 7.318102 8.674027 7.740842 5.823869 44 H 7.107220 2.102387 2.149581 11.951716 4.950637 45 H 4.108536 8.202018 9.821738 5.631443 7.093170 46 H 2.446980 5.923024 8.084877 5.650215 4.884271 47 H 5.844445 9.635566 11.407881 3.492276 8.893197 48 H 4.842406 7.804196 9.969457 3.492706 7.274624 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431821 22 C 3.910831 4.571910 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581610 7.045899 5.325874 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679860 8.326089 6.620470 4.728341 27 C 5.219297 5.885509 7.081142 5.345109 4.121075 28 C 7.360712 7.820485 9.434408 7.690340 5.975668 29 C 6.581723 7.151305 8.351145 6.619087 5.506202 30 C 7.542750 8.031689 9.450559 7.694304 6.305570 31 C 8.916926 9.357429 10.751298 8.998532 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387467 5.616461 43 H 4.944737 5.449297 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979194 45 H 6.356940 6.818355 8.580511 6.945479 4.859429 46 H 4.566114 5.329007 6.253296 4.559592 3.714016 47 H 8.300353 8.701530 10.409948 8.675438 6.872128 48 H 7.044678 7.611781 8.613079 6.933241 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286138 6.827751 4.503042 4.967807 22 C 6.654629 7.289120 1.372965 8.007831 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797896 1.469648 9.267847 9.165727 25 C 4.878311 4.314082 7.253574 5.543563 5.039920 26 C 9.117094 9.143449 2.509658 10.483530 10.510185 27 C 8.136417 7.597797 2.481219 9.433197 8.964657 28 C 10.316844 10.141705 3.778426 11.674837 11.520457 29 C 9.457608 8.766797 3.760660 10.737435 10.123247 30 C 10.474948 9.978207 4.270776 11.795614 11.350216 31 C 11.821737 11.197372 5.699034 13.127688 12.559285 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487296 3.630458 5.466153 5.742717 34 H 2.891524 4.123422 4.789271 4.167404 5.117062 35 H 4.547006 3.839364 4.089927 5.565102 4.988112 36 H 3.345346 3.003217 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892896 4.929592 5.068692 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781835 7.101121 4.363321 5.343289 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764072 4.861776 7.957794 6.324347 5.492400 45 H 9.227906 9.524057 2.744105 10.599306 10.867111 46 H 7.388465 6.654111 2.669064 8.637375 8.005666 47 H 11.240168 11.164332 4.653813 12.608153 12.542952 48 H 9.807965 8.861110 4.628225 11.031378 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040139 8.845213 0.000000 24 C 7.831968 2.536957 9.801346 0.000000 25 C 2.089372 7.653750 5.590004 7.959536 0.000000 26 C 8.831352 3.022845 11.093192 1.402964 9.029162 27 C 8.055442 3.775694 9.774219 1.402382 7.837928 28 C 9.883816 4.406270 12.200368 2.424425 9.869621 29 C 9.194362 4.956927 11.009071 2.425332 8.787851 30 C 10.053246 5.215039 12.167424 2.801321 9.763671 31 C 11.286015 6.619654 13.438942 4.229598 10.848357 32 H 4.932053 4.210175 4.841779 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665773 3.870579 34 H 2.644133 4.597198 5.107105 6.059902 4.134403 35 H 6.395688 4.867239 5.722393 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390268 6.561047 37 H 6.992463 4.639010 5.928881 5.348559 7.579847 38 H 3.676107 5.656096 5.115234 5.628950 3.138568 39 H 4.673286 7.271874 3.372147 7.420734 4.257628 40 H 5.014881 8.509363 2.162193 9.983307 6.292920 41 H 5.752467 9.428397 2.144692 9.837588 5.504519 42 H 1.081204 6.933263 5.138543 8.219871 3.149161 43 H 7.602222 1.080621 9.816620 2.946991 8.460010 44 H 3.135160 8.472841 6.176516 8.523597 1.081474 45 H 8.938670 2.724623 11.328454 2.165072 9.361401 46 H 7.495583 4.041942 8.879661 2.146511 7.179599 47 H 10.709648 5.065159 13.184775 3.407462 10.753406 48 H 9.557992 5.899373 11.170690 3.408667 8.934379 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389080 33 H 5.701866 5.033382 6.817904 6.267637 7.067079 34 H 7.053700 6.561795 8.284141 7.868354 8.649505 35 H 6.246473 4.652208 7.182048 5.841641 7.013048 36 H 7.700597 6.336351 8.755508 7.577666 8.706246 37 H 6.539032 5.498963 7.627078 6.752598 7.724384 38 H 6.922291 5.333558 7.787588 6.409712 7.568152 39 H 8.795604 7.042556 9.686065 8.119210 9.389378 40 H 11.140718 10.255920 12.380699 11.587595 12.590593 41 H 11.208395 9.504678 12.145444 10.585497 11.866441 42 H 9.152771 8.599601 10.284856 9.794199 10.582149 43 H 2.913953 4.322643 4.250370 5.322036 5.296144 44 H 9.590766 8.255428 10.319902 9.086179 10.091735 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387774 3.255224 0.000000 34 H 10.014050 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263552 4.742529 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030414 2.473889 4.856454 4.871169 1.774211 38 H 8.739451 4.031682 2.596255 3.461022 3.486426 39 H 10.539923 4.317403 4.524858 4.582934 3.537711 40 H 13.949318 4.492492 6.144177 4.647854 6.435113 41 H 13.012474 5.803940 6.595761 6.117198 5.550281 42 H 11.860710 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377851 5.923693 44 H 11.080783 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852207 7.031690 6.730771 46 H 4.595074 5.568998 4.604083 6.095472 3.760324 47 H 2.674790 8.952426 7.677630 9.100710 8.212694 48 H 2.674674 8.044442 6.794741 8.420502 6.039851 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394261 7.166109 4.506689 5.344256 4.655062 43 H 6.816026 5.599304 6.650632 8.332469 9.349279 44 H 7.244551 8.325997 3.662062 4.639131 7.108607 45 H 8.028981 6.785787 7.414427 9.288271 11.167943 46 H 5.482086 4.845251 4.479080 6.044143 9.511456 47 H 9.751579 8.559804 8.797358 10.735288 13.276246 48 H 7.808026 7.138921 6.533475 8.108721 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473607 7.597072 0.000000 44 H 5.766179 4.166474 9.281398 0.000000 45 H 11.638129 9.138422 2.245581 10.004287 0.000000 46 H 8.497694 8.099054 4.796306 7.574038 4.297090 47 H 13.190336 11.064135 4.696867 11.209051 2.451696 48 H 10.539277 10.243575 6.345035 9.119299 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633588628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2140 1069. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1320 376. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000498 -0.000002923 -0.000001929 2 9 0.000000289 -0.000002223 -0.000000763 3 9 -0.000000128 0.000001189 -0.000000226 4 8 -0.000000136 0.000001364 0.000000546 5 7 -0.000000006 -0.000001069 0.000002741 6 7 0.000000204 -0.000000164 -0.000001340 7 7 -0.000000250 0.000000286 0.000003439 8 7 -0.000000105 -0.000001117 0.000004784 9 7 -0.000000266 0.000002464 0.000000007 10 6 -0.000000024 0.000000064 0.000000080 11 6 0.000000108 -0.000000384 -0.000001605 12 6 0.000000082 -0.000001293 0.000001208 13 6 -0.000000021 0.000000328 -0.000000006 14 6 0.000000034 0.000001020 -0.000002660 15 6 0.000000121 -0.000000969 -0.000001460 16 6 0.000000108 -0.000000826 -0.000000316 17 6 -0.000000249 0.000001788 0.000000255 18 6 0.000000189 -0.000001076 -0.000001252 19 6 0.000000076 -0.000000545 -0.000000496 20 6 -0.000000264 0.000002086 0.000000247 21 6 -0.000000010 -0.000001793 0.000003512 22 6 0.000000377 -0.000002541 -0.000001755 23 6 -0.000000077 0.000000920 -0.000000176 24 6 0.000000076 -0.000000337 -0.000001054 25 6 -0.000000312 0.000000177 0.000004813 26 6 0.000000183 -0.000001162 -0.000001141 27 6 -0.000000094 0.000001247 -0.000000673 28 6 0.000000102 -0.000000443 -0.000000892 29 6 -0.000000193 0.000001972 -0.000000399 30 6 -0.000000064 0.000001128 -0.000000520 31 6 -0.000000257 0.000001845 -0.000000194 32 1 0.000000253 -0.000001292 -0.000001978 33 1 0.000000108 -0.000001414 0.000001340 34 1 0.000000220 -0.000002388 0.000000805 35 1 -0.000000089 0.000001934 -0.000002265 36 1 -0.000000020 0.000001448 -0.000002708 37 1 0.000000136 0.000000680 -0.000003809 38 1 -0.000000264 0.000001401 0.000001693 39 1 -0.000000337 0.000002683 0.000000604 40 1 0.000000211 -0.000001465 -0.000000794 41 1 -0.000000393 0.000003221 0.000000490 42 1 0.000000149 -0.000002926 0.000003173 43 1 0.000000492 -0.000003489 -0.000001844 44 1 -0.000000430 0.000001015 0.000005643 45 1 0.000000352 -0.000002374 -0.000001440 46 1 -0.000000190 0.000001880 -0.000000624 47 1 0.000000177 -0.000001105 -0.000000940 48 1 -0.000000367 0.000003175 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 Search for a local minimum. Step number 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 115 DE= -3.09D-11 DEPred=-1.17D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 0 Eigenvalues --- 0.00062 0.00161 0.00269 0.00311 0.00483 Eigenvalues --- 0.00544 0.01029 0.01236 0.01456 0.01513 Eigenvalues --- 0.01815 0.01874 0.01918 0.02003 0.02067 Eigenvalues --- 0.02098 0.02139 0.02168 0.02171 0.02181 Eigenvalues --- 0.02193 0.02208 0.02215 0.02232 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02322 0.02476 Eigenvalues --- 0.02521 0.02907 0.03377 0.03918 0.04655 Eigenvalues --- 0.04894 0.05116 0.05383 0.05596 0.05675 Eigenvalues --- 0.05769 0.05891 0.06044 0.06784 0.07226 Eigenvalues --- 0.07542 0.08456 0.09024 0.09293 0.12079 Eigenvalues --- 0.12522 0.14008 0.14446 0.14987 0.15393 Eigenvalues --- 0.15951 0.15973 0.16002 0.16008 0.16030 Eigenvalues --- 0.16047 0.16055 0.16224 0.16327 0.16862 Eigenvalues --- 0.18763 0.18891 0.19980 0.21183 0.21365 Eigenvalues --- 0.21890 0.22382 0.22697 0.23373 0.23497 Eigenvalues --- 0.24038 0.24436 0.24545 0.24763 0.24988 Eigenvalues --- 0.25159 0.25759 0.25947 0.26934 0.27446 Eigenvalues --- 0.27970 0.28524 0.29980 0.30524 0.31066 Eigenvalues --- 0.32783 0.32875 0.33800 0.34452 0.34480 Eigenvalues --- 0.34506 0.34606 0.34771 0.35122 0.35224 Eigenvalues --- 0.35386 0.35422 0.35447 0.35516 0.35597 Eigenvalues --- 0.35738 0.35799 0.35975 0.36117 0.36186 Eigenvalues --- 0.37637 0.41077 0.42004 0.42525 0.42965 Eigenvalues --- 0.43457 0.43643 0.45067 0.45805 0.46251 Eigenvalues --- 0.46265 0.46470 0.47417 0.47738 0.47986 Eigenvalues --- 0.48287 0.49384 0.50195 0.51266 0.52176 Eigenvalues --- 0.53284 0.54938 0.55750 0.57452 0.60921 Eigenvalues --- 0.63716 0.64915 1.27228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.30958817D-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: 0.54020 0.45980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30122 0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 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3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.135077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699167 2.560516 2 9 0 -3.564204 -1.141153 1.726110 3 9 0 -6.997819 -1.095868 -1.446844 4 8 0 -0.865135 0.299119 -1.248609 5 7 0 -2.138698 2.031013 0.744915 6 7 0 1.551835 -1.018681 0.226076 7 7 0 -1.836917 2.740403 -0.362808 8 7 0 -3.519379 3.728111 0.763315 9 7 0 8.662046 0.908738 -1.677677 10 6 0 -1.555352 -0.206448 -0.134774 11 6 0 -0.883252 -1.559366 0.254231 12 6 0 -1.436233 0.798079 1.034090 13 6 0 -3.029948 -0.451153 -0.476844 14 6 0 -0.800254 -2.502896 -0.946773 15 6 0 0.480491 -1.380385 0.864382 16 6 0 -3.962137 -0.902177 0.458133 17 6 0 -3.507673 -0.230935 -1.770224 18 6 0 2.651610 -0.963615 1.052157 19 6 0 -5.296485 -1.126429 0.164169 20 6 0 -4.838464 -0.441985 -2.116412 21 6 0 -3.143269 2.630356 1.400134 22 6 0 2.402607 -1.301790 2.359317 23 6 0 -5.711746 -0.886725 -1.136802 24 6 0 3.948696 -0.565167 0.487648 25 6 0 -2.694778 3.745802 -0.308699 26 6 0 5.110006 -0.509796 1.272888 27 6 0 4.036731 -0.229567 -0.871137 28 6 0 6.322524 -0.131786 0.722076 29 6 0 5.244376 0.149929 -1.433833 30 6 0 6.396704 0.200957 -0.638277 31 6 0 7.645477 0.591153 -1.211244 32 1 0 -1.524008 -2.012513 1.016872 33 1 0 -0.379419 1.029949 1.189510 34 1 0 -1.852717 0.390275 1.955071 35 1 0 -0.145842 -2.084439 -1.712893 36 1 0 -1.791222 -2.664019 -1.378802 37 1 0 -0.399233 -3.470713 -0.634995 38 1 0 -1.068411 1.252718 -1.303721 39 1 0 -2.801782 0.108839 -2.519674 40 1 0 -5.983361 -1.475492 0.925880 41 1 0 -5.196840 -0.267888 -3.124669 42 1 0 -3.555751 2.243174 2.321520 43 1 0 3.085090 -1.341477 3.196206 44 1 0 -2.716527 4.514520 -1.069085 45 1 0 5.073550 -0.764591 2.326797 46 1 0 3.139920 -0.270875 -1.478765 47 1 0 7.214247 -0.092773 1.338421 48 1 0 5.301352 0.407551 -2.486096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595115 4.267119 6.292464 0.000000 5 N 5.055897 3.613508 6.179987 2.931819 0.000000 6 N 2.560021 5.332818 8.712129 3.122984 4.815585 7 N 5.912182 4.734297 6.521274 2.772882 1.349577 8 N 7.136038 4.963740 6.344692 4.780256 2.187867 9 N 9.345860 12.855698 15.789334 9.556302 11.125849 10 C 3.848757 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363680 2.390151 3.835066 12 C 3.653906 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078979 6.374921 2.818972 5.020914 15 C 1.746932 4.142386 7.832486 3.015986 4.302564 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254763 9.968649 4.388110 5.657671 19 C 6.530304 2.332525 2.343253 4.864668 4.503145 20 C 7.395836 4.108229 2.353443 4.133965 4.646681 21 C 5.937850 3.808900 6.070221 4.200048 1.340778 22 C 1.710429 6.002464 10.143829 5.124273 5.859805 23 C 7.489977 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636047 11.128795 5.189850 6.622893 25 C 7.053706 5.364576 6.576724 4.013807 2.088021 26 C 4.698071 8.708957 12.423358 6.535640 7.699232 27 C 4.973003 8.083990 11.083466 4.944723 6.771837 28 C 6.072587 9.988708 13.530159 7.465368 8.733298 29 C 6.289889 9.446862 12.305426 6.114138 7.924343 30 C 6.761256 10.325273 13.481424 7.288103 8.838293 31 C 8.185532 11.716905 14.742037 8.515702 10.081162 32 H 2.767227 2.329095 6.072293 3.303053 4.099013 33 H 3.256686 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344582 3.353684 2.058709 35 H 4.383506 4.939811 6.928033 2.532645 5.191266 36 H 4.786755 3.886266 5.438049 3.107213 5.164711 37 H 3.830553 4.584616 7.059768 3.847754 5.932864 38 H 5.192003 4.597768 6.379202 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933703 2.569917 2.608268 5.837285 5.206703 41 H 8.351583 5.192123 2.596954 4.754447 5.441586 42 H 5.843707 3.436314 6.098984 4.874894 2.130430 43 H 2.445228 6.812813 11.103301 6.168648 6.683598 44 H 7.988051 6.365399 7.067433 4.607547 3.129264 45 H 4.428415 8.666799 12.651800 7.013058 7.895205 46 H 4.905287 7.481569 10.171301 4.051953 6.173107 47 H 6.770904 10.836254 14.517118 8.492510 9.609386 48 H 7.114108 9.936762 12.434223 6.290365 8.272207 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966912 2.252643 0.000000 9 N 7.608832 10.738347 12.739482 0.000000 10 C 3.231802 2.969042 4.488288 10.393239 0.000000 11 C 2.494549 4.447272 5.930072 10.046716 1.559945 12 C 3.589157 2.425797 3.605261 10.456632 1.545803 13 C 4.670001 3.409158 4.386774 11.831906 1.533403 14 C 3.018408 5.376604 7.010243 10.085067 2.550135 15 C 1.298477 4.884390 6.488907 8.867919 2.553644 16 C 5.520082 4.296381 4.661410 12.931012 2.574527 17 C 5.495850 3.687966 4.700319 12.223317 2.546930 18 C 1.376571 5.989052 7.757372 6.861708 4.436286 19 C 6.849447 5.215237 5.204194 14.225852 3.864169 20 C 6.830501 4.712961 5.236651 13.575003 3.842030 21 C 6.061178 2.196960 1.323656 12.320809 3.595119 22 C 2.314019 6.459323 7.932027 7.769449 4.804758 23 C 7.391512 5.363713 5.451021 14.495589 4.329254 24 C 2.453373 6.717394 8.618607 5.392281 5.550733 25 C 6.404686 1.322755 1.352588 11.785604 4.116895 26 C 3.743709 7.842131 9.627346 4.830637 6.819129 27 C 2.828655 6.601429 8.685013 4.831126 5.640405 28 C 4.877712 8.717965 10.571829 3.509255 7.924689 29 C 4.213764 7.615928 9.717729 3.509375 6.931873 30 C 5.070245 8.620742 10.617626 2.590961 7.978390 31 C 6.464513 9.759862 11.764072 1.162684 9.297860 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975706 2.731235 4.161860 9.485965 2.159913 34 H 4.070080 3.300896 3.916529 11.136691 2.193617 35 H 2.788825 5.287870 7.162270 9.302646 2.829140 36 H 4.056944 5.499282 6.959492 11.051005 2.764579 37 H 3.249702 6.381142 7.969545 10.117981 3.498893 38 H 3.790148 1.920709 4.050612 9.743714 1.932024 39 H 5.269195 3.536688 4.938835 11.522506 2.709380 40 H 7.581397 6.052065 5.759785 15.064893 4.726809 41 H 7.572040 5.288362 5.822225 13.983810 4.712078 42 H 6.412333 3.226026 2.152757 12.924738 4.004451 43 H 3.358086 7.318093 8.674025 7.740842 5.823867 44 H 7.107226 2.102387 2.149581 11.951734 4.950637 45 H 4.108536 8.202043 9.821776 5.631443 7.093179 46 H 2.446980 5.923011 8.084867 5.650215 4.884265 47 H 5.844445 9.635592 11.407920 3.492276 8.893205 48 H 4.842406 7.804193 9.969458 3.492705 7.274621 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906603 3.871116 2.486085 0.000000 16 C 3.154838 3.098837 1.395199 3.812291 4.486720 17 C 3.570817 3.635094 1.396263 3.629049 4.916079 18 C 3.672444 4.451331 5.905976 4.275566 2.218719 19 C 4.435333 4.400232 2.450324 4.831661 5.824795 20 C 4.744702 4.799854 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431824 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174058 6.526272 24 C 4.938687 5.581622 7.045900 5.325869 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142983 26 C 6.169148 6.679880 8.326094 6.620461 4.728341 27 C 5.219296 5.885515 7.081138 5.345107 4.121074 28 C 7.360711 7.820506 9.434412 7.690331 5.975667 29 C 6.581722 7.151313 8.351141 6.619083 5.506201 30 C 7.542749 8.031704 9.450560 7.694296 6.305570 31 C 8.916925 9.357445 10.751299 8.998524 7.715711 32 H 1.094319 2.812016 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125492 35 H 2.165422 4.185683 3.537444 1.091009 2.744145 36 H 2.170591 4.234878 2.691606 1.092990 3.440969 37 H 2.162925 4.699340 4.007918 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746065 39 H 3.762740 3.868981 2.130448 3.647094 4.943980 40 H 5.144829 5.084999 3.426304 5.605979 6.464845 41 H 5.629558 5.707340 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616465 43 H 4.944738 5.449295 7.188718 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818379 8.580519 6.945468 4.859429 46 H 4.566113 5.329003 6.253288 4.559594 3.714016 47 H 8.300353 8.701554 10.409954 8.675427 6.872127 48 H 7.044677 7.611785 8.613073 6.933239 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814647 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149425 2.424726 0.000000 21 C 3.746558 4.286134 6.827762 4.503041 4.967802 22 C 6.654634 7.289118 1.372965 8.007836 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918063 7.797893 1.469647 9.267849 9.165723 25 C 4.878313 4.314080 7.253578 5.543565 5.039918 26 C 9.117102 9.143450 2.509658 10.483536 10.510186 27 C 8.136415 7.597789 2.481219 9.433194 8.964649 28 C 10.316851 10.141704 3.778426 11.674842 11.520456 29 C 9.457607 8.766789 3.760660 10.737432 10.123238 30 C 10.474951 9.978203 4.270776 11.795616 11.350210 31 C 11.821740 11.197367 5.699034 13.127689 12.559279 32 H 2.736696 3.857052 4.305487 3.967850 4.823863 33 H 4.135685 4.487296 3.630468 5.466153 5.742717 34 H 2.891524 4.123421 4.789283 4.167404 5.117061 35 H 4.546999 3.839359 4.089924 5.565094 4.988105 36 H 3.345338 3.003217 5.342255 4.126962 3.842810 37 H 4.526211 4.631123 4.294142 5.487933 5.574456 38 H 4.015140 2.892896 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678396 4.781829 7.101134 4.363318 5.343283 43 H 7.573205 8.328461 2.219827 8.915733 9.582052 44 H 5.764074 4.861774 7.957796 6.324350 5.492400 45 H 9.227917 9.524062 2.744105 10.599316 10.867115 46 H 7.388458 6.654099 2.669064 8.637368 8.005653 47 H 11.240178 11.164333 4.653813 12.608161 12.542953 48 H 9.807961 8.861098 4.628225 11.031371 10.182055 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040136 8.845216 0.000000 24 C 7.831984 2.536957 9.801345 0.000000 25 C 2.089372 7.653746 5.590005 7.959546 0.000000 26 C 8.831381 3.022845 11.093195 1.402964 9.029185 27 C 8.055448 3.775693 9.774213 1.402382 7.837928 28 C 9.883847 4.406270 12.200369 2.424425 9.869646 29 C 9.194372 4.956927 11.009064 2.425332 8.787855 30 C 10.053268 5.215039 12.167421 2.801321 9.763688 31 C 11.286039 6.619654 13.438938 4.229597 10.848376 32 H 4.932051 4.210177 4.841783 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665789 3.870578 34 H 2.644134 4.597203 5.107104 6.059917 4.134403 35 H 6.395686 4.867240 5.722385 4.890379 6.516176 36 H 6.130328 5.780779 4.311362 6.390264 6.561047 37 H 6.992462 4.639012 5.928878 5.348551 7.579847 38 H 3.676106 5.656087 5.115235 5.628950 3.138567 39 H 4.673281 7.271870 3.372147 7.420729 4.257623 40 H 5.014881 8.509370 2.162193 9.983311 6.292923 41 H 5.752461 9.428395 2.144692 9.837582 5.504517 42 H 1.081204 6.933270 5.138538 8.219890 3.149161 43 H 7.602223 1.080621 9.816623 2.946992 8.460003 44 H 3.135160 8.472835 6.176517 8.523605 1.081474 45 H 8.938707 2.724624 11.328461 2.165072 9.361432 46 H 7.495576 4.041942 8.879650 2.146511 7.179585 47 H 10.709686 5.065159 13.184779 3.407462 10.753439 48 H 9.557995 5.899373 11.170679 3.408667 8.934376 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516191 8.389079 33 H 5.701889 5.033391 6.817929 6.267649 7.067098 34 H 7.053723 6.561803 8.284165 7.868365 8.649523 35 H 6.246464 4.652206 7.182039 5.841637 7.013041 36 H 7.700589 6.336349 8.755499 7.577663 8.706239 37 H 6.539018 5.498960 7.627063 6.752593 7.724372 38 H 6.922297 5.333552 7.787595 6.409708 7.568155 39 H 8.795602 7.042546 9.686062 8.119199 9.389371 40 H 11.140726 10.255918 12.380707 11.587594 12.590596 41 H 11.208393 9.504667 12.145440 10.585485 11.866433 42 H 9.152803 8.599610 10.284890 9.794212 10.582174 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590787 8.255425 10.319925 9.086180 10.091749 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387795 3.255221 0.000000 34 H 10.014069 2.600319 1.779291 0.000000 35 H 8.253186 3.058780 4.263557 4.742531 0.000000 36 H 9.983762 2.497022 4.715381 4.521859 1.776177 37 H 9.030402 2.473890 4.856456 4.871169 1.774211 38 H 8.739454 4.031682 2.596255 3.461022 3.486427 39 H 10.539916 4.317407 4.524857 4.582933 3.537709 40 H 13.949321 4.492494 6.144177 4.647854 6.435105 41 H 13.012464 5.803945 6.595761 6.117197 5.550275 42 H 11.860737 4.892950 3.583636 2.543196 6.828778 43 H 6.630067 5.142331 4.653312 5.377855 5.923695 44 H 11.080800 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852235 7.031718 6.730761 46 H 4.595074 5.568997 4.604083 6.095472 3.760327 47 H 2.674790 8.952424 7.677659 9.100738 8.212683 48 H 2.674674 8.044441 6.794749 8.420509 6.039849 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983581 4.817239 0.000000 39 H 3.164105 4.705045 2.406569 0.000000 40 H 4.929320 6.131862 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394255 7.166107 4.506688 5.344251 4.655060 43 H 6.816028 5.599308 6.650622 8.332465 9.349286 44 H 7.244552 8.325997 3.662061 4.639127 7.108610 45 H 8.028971 6.785768 7.414437 9.288272 11.167955 46 H 5.482088 4.845256 4.479065 6.044128 9.511450 47 H 9.751568 8.559785 8.797368 10.735287 13.276256 48 H 7.808024 7.138919 6.533468 8.108707 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217683 0.000000 43 H 10.473606 7.597077 0.000000 44 H 5.766178 4.166474 9.281388 0.000000 45 H 11.638131 9.138463 2.245582 10.004315 0.000000 46 H 8.497680 8.099050 4.796306 7.574022 4.297090 47 H 13.190334 11.064176 4.696868 11.209081 2.451696 48 H 10.539261 10.243581 6.345035 9.119292 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632624154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1270 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2716 1891. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000400 -0.000002930 -0.000001922 2 9 0.000000304 -0.000002225 -0.000000714 3 9 -0.000000098 0.000001191 -0.000000220 4 8 -0.000000263 0.000001334 0.000000552 5 7 -0.000000024 -0.000001024 0.000002702 6 7 0.000000041 -0.000000146 -0.000001189 7 7 -0.000000214 0.000000267 0.000003495 8 7 -0.000000150 -0.000001121 0.000004876 9 7 -0.000000317 0.000002459 0.000000027 10 6 0.000000031 0.000000010 0.000000085 11 6 0.000000130 -0.000000359 -0.000001558 12 6 0.000000051 -0.000001298 0.000001229 13 6 -0.000000041 0.000000336 -0.000000002 14 6 0.000000037 0.000000989 -0.000002649 15 6 0.000000262 -0.000000994 -0.000001581 16 6 0.000000130 -0.000000786 -0.000000444 17 6 -0.000000217 0.000001768 0.000000318 18 6 0.000000210 -0.000001060 -0.000001400 19 6 0.000000112 -0.000000546 -0.000000473 20 6 -0.000000229 0.000002099 0.000000232 21 6 0.000000016 -0.000001787 0.000003543 22 6 0.000000393 -0.000002588 -0.000001701 23 6 -0.000000146 0.000000918 -0.000000168 24 6 0.000000112 -0.000000325 -0.000001060 25 6 -0.000000301 0.000000145 0.000004750 26 6 0.000000141 -0.000001151 -0.000001152 27 6 -0.000000130 0.000001210 -0.000000684 28 6 0.000000088 -0.000000469 -0.000000755 29 6 -0.000000312 0.000001939 -0.000000453 30 6 -0.000000165 0.000001119 -0.000000477 31 6 0.000000026 0.000001912 -0.000000314 32 1 0.000000255 -0.000001282 -0.000002007 33 1 0.000000067 -0.000001401 0.000001327 34 1 0.000000233 -0.000002373 0.000000794 35 1 -0.000000095 0.000001938 -0.000002252 36 1 -0.000000009 0.000001443 -0.000002706 37 1 0.000000136 0.000000680 -0.000003818 38 1 -0.000000244 0.000001405 0.000001679 39 1 -0.000000330 0.000002680 0.000000594 40 1 0.000000211 -0.000001462 -0.000000795 41 1 -0.000000400 0.000003223 0.000000479 42 1 0.000000168 -0.000002897 0.000003137 43 1 0.000000501 -0.000003489 -0.000001840 44 1 -0.000000438 0.000001028 0.000005633 45 1 0.000000362 -0.000002347 -0.000001443 46 1 -0.000000158 0.000001869 -0.000000592 47 1 0.000000202 -0.000001070 -0.000000944 48 1 -0.000000338 0.000003171 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001527 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 0.000000027 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 116 DE= 7.28D-12 DEPred=-1.14D-12 R=-6.41D+00 Trust test=-6.41D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 0 Eigenvalues --- 0.00061 0.00161 0.00271 0.00309 0.00492 Eigenvalues --- 0.00545 0.01027 0.01234 0.01461 0.01516 Eigenvalues --- 0.01813 0.01872 0.01926 0.02004 0.02067 Eigenvalues --- 0.02096 0.02138 0.02168 0.02172 0.02183 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02321 0.02476 Eigenvalues --- 0.02521 0.02912 0.03378 0.03932 0.04641 Eigenvalues --- 0.04892 0.05114 0.05387 0.05598 0.05675 Eigenvalues --- 0.05780 0.05905 0.06090 0.06770 0.07230 Eigenvalues --- 0.07523 0.08457 0.08997 0.09290 0.12007 Eigenvalues --- 0.12472 0.14005 0.14416 0.15031 0.15391 Eigenvalues --- 0.15949 0.15972 0.16002 0.16008 0.16030 Eigenvalues --- 0.16046 0.16056 0.16214 0.16317 0.16860 Eigenvalues --- 0.18752 0.18906 0.20064 0.21205 0.21384 Eigenvalues --- 0.21884 0.22379 0.22692 0.23367 0.23511 Eigenvalues --- 0.24033 0.24453 0.24553 0.24768 0.24986 Eigenvalues --- 0.25158 0.25759 0.25947 0.26962 0.27443 Eigenvalues --- 0.27934 0.28515 0.29976 0.30487 0.31026 Eigenvalues --- 0.32771 0.32879 0.33832 0.34453 0.34481 Eigenvalues --- 0.34506 0.34624 0.34769 0.35133 0.35225 Eigenvalues --- 0.35388 0.35423 0.35452 0.35518 0.35597 Eigenvalues --- 0.35729 0.35803 0.35988 0.36111 0.36226 Eigenvalues --- 0.37695 0.41121 0.42010 0.42528 0.42956 Eigenvalues --- 0.43453 0.43635 0.45054 0.45815 0.46206 Eigenvalues --- 0.46288 0.46441 0.47417 0.47739 0.48029 Eigenvalues --- 0.48288 0.49353 0.50253 0.51198 0.52170 Eigenvalues --- 0.53267 0.54983 0.55738 0.57446 0.60902 Eigenvalues --- 0.63679 0.64923 1.27263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.19993698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61295 0.38705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 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1.92677 A55 2.14387 -0.00000 -0.00000 0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 0.00000 2.11046 A73 2.07377 -0.00000 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-0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 -0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 -0.00000 0.00000 0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 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0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04931 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91644 0.00000 0.00000 0.00002 0.00002 1.91646 D64 -1.25247 0.00000 0.00000 0.00002 0.00002 -1.25245 D65 -2.18635 0.00000 0.00000 0.00002 0.00002 -2.18633 D66 0.92792 0.00000 0.00000 0.00002 0.00002 0.92794 D67 -0.12143 0.00000 0.00000 0.00002 0.00002 -0.12141 D68 2.99285 0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 -0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D87 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12423 -0.00000 -0.00001 -0.00001 -0.00001 -3.12425 D90 0.01754 -0.00000 -0.00001 -0.00000 -0.00001 0.01753 D91 0.01574 -0.00000 -0.00001 -0.00000 -0.00001 0.01573 D92 -3.12567 -0.00000 -0.00001 -0.00000 -0.00001 -3.12568 D93 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D102 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.152275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699216 2.560503 2 9 0 -3.564196 -1.141134 1.726120 3 9 0 -6.997832 -1.095847 -1.446811 4 8 0 -0.865138 0.299097 -1.248628 5 7 0 -2.138674 2.031011 0.744898 6 7 0 1.551829 -1.018686 0.226074 7 7 0 -1.836898 2.740392 -0.362833 8 7 0 -3.519340 3.728122 0.763302 9 7 0 8.662030 0.908800 -1.677650 10 6 0 -1.555350 -0.206459 -0.134784 11 6 0 -0.883256 -1.559379 0.254223 12 6 0 -1.436215 0.798074 1.034073 13 6 0 -3.029950 -0.451156 -0.476843 14 6 0 -0.800263 -2.502912 -0.946779 15 6 0 0.480487 -1.380405 0.864374 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507682 -0.230944 -1.770221 18 6 0 2.651605 -0.963633 1.052154 19 6 0 -5.296488 -1.126409 0.164191 20 6 0 -4.838477 -0.441987 -2.116399 21 6 0 -3.143233 2.630367 1.400124 22 6 0 2.402604 -1.301833 2.359309 23 6 0 -5.711756 -0.886712 -1.136779 24 6 0 3.948689 -0.565170 0.487651 25 6 0 -2.694751 3.745799 -0.308721 26 6 0 5.109996 -0.509793 1.272894 27 6 0 4.036724 -0.229557 -0.871131 28 6 0 6.322512 -0.131768 0.722089 29 6 0 5.244367 0.149955 -1.433820 30 6 0 6.396693 0.200987 -0.638261 31 6 0 7.645463 0.591200 -1.211222 32 1 0 -1.524016 -2.012521 1.016865 33 1 0 -0.379398 1.029937 1.189484 34 1 0 -1.852695 0.390277 1.955060 35 1 0 -0.145847 -2.084461 -1.712899 36 1 0 -1.791232 -2.664029 -1.378810 37 1 0 -0.399249 -3.470731 -0.634999 38 1 0 -1.068409 1.252698 -1.303744 39 1 0 -2.801793 0.108819 -2.519679 40 1 0 -5.983362 -1.475461 0.925910 41 1 0 -5.196858 -0.267895 -3.124655 42 1 0 -3.555708 2.243195 2.321517 43 1 0 3.085089 -1.341534 3.196196 44 1 0 -2.716501 4.514512 -1.069111 45 1 0 5.073540 -0.764597 2.326802 46 1 0 3.139914 -0.270868 -1.478761 47 1 0 7.214234 -0.092751 1.338436 48 1 0 5.301343 0.407586 -2.486081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595133 4.267119 6.292462 0.000000 5 N 5.055919 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712130 3.122984 4.815563 7 N 5.912208 4.734293 6.521272 2.772882 1.349577 8 N 7.136059 4.963737 6.344697 4.780257 2.187867 9 N 9.345860 12.855679 15.789337 9.556293 11.125794 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961040 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078989 6.374930 2.818968 5.020914 15 C 1.746932 4.142380 7.832484 3.015993 4.302562 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254751 9.968648 4.388117 5.657656 19 C 6.530298 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646684 21 C 5.937868 3.808898 6.070227 4.200050 1.340778 22 C 1.710429 6.002454 10.143825 5.124288 5.859810 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636032 11.128796 5.189852 6.622863 25 C 7.053731 5.364571 6.576724 4.013808 2.088021 26 C 4.698071 8.708939 12.423356 6.535642 7.699200 27 C 4.973003 8.083976 11.083470 4.944718 6.771799 28 C 6.072588 9.988689 13.530157 7.465366 8.733259 29 C 6.289889 9.446847 12.305431 6.114131 7.924297 30 C 6.761257 10.325255 13.481426 7.288098 8.838247 31 C 8.185532 11.716885 14.742039 8.515695 10.081111 32 H 2.767223 2.329097 6.072286 3.303053 4.099015 33 H 3.256715 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939820 6.928049 2.532642 5.191265 36 H 4.786746 3.886283 5.438061 3.107204 5.164712 37 H 3.830534 4.584625 7.059774 3.847752 5.932864 38 H 5.192025 4.597767 6.379200 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933694 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441589 42 H 5.843720 3.436314 6.098993 4.874896 2.130430 43 H 2.445228 6.812802 11.103296 6.168665 6.683609 44 H 7.988078 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666780 12.651795 7.013062 7.895180 46 H 4.905287 7.481558 10.171308 4.051946 6.173071 47 H 6.770904 10.836234 14.517115 8.492509 9.609347 48 H 7.114108 9.936748 12.434231 6.290354 8.272157 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966890 2.252643 0.000000 9 N 7.608832 10.738294 12.739411 0.000000 10 C 3.231794 2.969041 4.488289 10.393223 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589135 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409157 4.386778 11.831897 1.533403 14 C 3.018418 5.376602 7.010246 10.085085 2.550135 15 C 1.298477 4.884392 6.488904 8.867919 2.553645 16 C 5.520076 4.296378 4.661411 12.931000 2.574527 17 C 5.495851 3.687967 4.700328 12.223317 2.546930 18 C 1.376571 5.989044 7.757355 6.861708 4.436283 19 C 6.849443 5.215234 5.204196 14.225845 3.864169 20 C 6.830503 4.712962 5.236660 13.575007 3.842030 21 C 6.061154 2.196960 1.323656 12.320743 3.595121 22 C 2.314018 6.459336 7.932030 7.769449 4.804763 23 C 7.391512 5.363711 5.451026 14.495589 4.329254 24 C 2.453373 6.717372 8.618573 5.392281 5.550725 25 C 6.404667 1.322755 1.352588 11.785541 4.116895 26 C 3.743710 7.842108 9.627308 4.830638 6.819121 27 C 2.828655 6.601395 8.684970 4.831126 5.640393 28 C 4.877712 8.717932 10.571779 3.509255 7.924679 29 C 4.213764 7.615885 9.717674 3.509376 6.931860 30 C 5.070245 8.620700 10.617569 2.590961 7.978377 31 C 6.464513 9.759814 11.764007 1.162684 9.297846 32 H 3.327743 4.958997 6.082812 10.933894 2.142228 33 H 2.975677 2.731236 4.161859 9.485913 2.159913 34 H 4.070056 3.300896 3.916529 11.136646 2.193617 35 H 2.788833 5.287867 7.162272 9.302663 2.829141 36 H 4.056952 5.499278 6.959497 11.051022 2.764578 37 H 3.249719 6.381141 7.969548 10.118013 3.498893 38 H 3.790142 1.920709 4.050613 9.743691 1.932024 39 H 5.269198 3.536692 4.938845 11.522509 2.709380 40 H 7.581392 6.052060 5.759784 15.064884 4.726809 41 H 7.572043 5.288363 5.822236 13.983819 4.712078 42 H 6.412307 3.226026 2.152757 12.924668 4.004453 43 H 3.358086 7.318112 8.674034 7.740842 5.823874 44 H 7.107210 2.102387 2.149581 11.951671 4.950637 45 H 4.108536 8.202027 9.821743 5.631443 7.093173 46 H 2.446979 5.922977 8.084828 5.650215 4.884253 47 H 5.844445 9.635560 11.407868 3.492276 8.893195 48 H 4.842406 7.804144 9.969398 3.492706 7.274606 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812301 4.486717 17 C 3.570815 3.635096 1.396263 3.629051 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400231 2.450323 4.831672 5.824792 20 C 4.744700 4.799855 2.441106 4.682157 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431819 22 C 3.910830 4.571913 6.187087 4.757223 2.436296 23 C 5.069692 5.082455 2.795945 5.174066 6.526271 24 C 4.938688 5.581595 7.045896 5.325879 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679853 8.326088 6.620471 4.728341 27 C 5.219296 5.885482 7.081133 5.345120 4.121074 28 C 7.360712 7.820473 9.434405 7.690343 5.975668 29 C 6.581723 7.151275 8.351135 6.619098 5.506201 30 C 7.542750 8.031666 9.450552 7.694312 6.305570 31 C 8.916926 9.357405 10.751291 8.998541 7.715712 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125484 35 H 2.165421 4.185680 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868983 2.130447 3.647091 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464840 41 H 5.629556 5.707341 3.426366 5.391520 7.027252 42 H 5.086774 2.870215 3.920046 6.387469 5.616458 43 H 4.944737 5.449302 7.188719 5.797327 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979194 45 H 6.356940 6.818357 8.580513 6.945476 4.859429 46 H 4.566113 5.328971 6.253284 4.559608 3.714015 47 H 8.300353 8.701521 10.409947 8.675440 6.872128 48 H 7.044678 7.611745 8.613066 6.933256 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814650 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286142 6.827741 4.503044 4.967811 22 C 6.654628 7.289122 1.372965 8.007829 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918054 7.797895 1.469648 9.267843 9.165726 25 C 4.878311 4.314084 7.253567 5.543563 5.039922 26 C 9.117091 9.143451 2.509658 10.483527 10.510187 27 C 8.136408 7.597791 2.481219 9.433190 8.964654 28 C 10.316839 10.141705 3.778426 11.674833 11.520457 29 C 9.457599 8.766790 3.760660 10.737428 10.123243 30 C 10.474941 9.978204 4.270776 11.795609 11.350214 31 C 11.821729 11.197368 5.699034 13.127682 12.559283 32 H 2.736693 3.857045 4.305487 3.967845 4.823855 33 H 4.135685 4.487297 3.630448 5.466152 5.742717 34 H 2.891523 4.123423 4.789262 4.167404 5.117063 35 H 4.547011 3.839368 4.089928 5.565108 4.988117 36 H 3.345353 3.003216 5.342259 4.126978 3.842813 37 H 4.526218 4.631123 4.294151 5.487941 5.574458 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917856 3.400511 1.084124 42 H 3.678401 4.781839 7.101109 4.363324 5.343294 43 H 7.573200 8.328466 2.219827 8.915726 9.582053 44 H 5.764071 4.861777 7.957788 6.324346 5.492402 45 H 9.227906 9.524062 2.744105 10.599305 10.867115 46 H 7.388454 6.654103 2.669063 8.637368 8.005660 47 H 11.240165 11.164333 4.653813 12.608151 12.542954 48 H 9.807953 8.861100 4.628225 11.031369 10.182062 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831948 2.536957 9.801345 0.000000 25 C 2.089372 7.653757 5.590005 7.959519 0.000000 26 C 8.831341 3.022845 11.093192 1.402964 9.029155 27 C 8.055405 3.775694 9.774215 1.402382 7.837890 28 C 9.883797 4.406271 12.200366 2.424425 9.869606 29 C 9.194320 4.956927 11.009066 2.425332 8.787806 30 C 10.053213 5.215040 12.167421 2.801321 9.763638 31 C 11.285977 6.619655 13.438938 4.229598 10.848319 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200707 3.813814 6.125282 4.665755 3.870579 34 H 2.644134 4.597197 5.107105 6.059886 4.134403 35 H 6.395689 4.867235 5.722400 4.890388 6.516176 36 H 6.130335 5.780775 4.311374 6.390272 6.561046 37 H 6.992464 4.639006 5.928884 5.348569 7.579847 38 H 3.676107 5.656104 5.115234 5.628944 3.138568 39 H 4.673290 7.271878 3.372147 7.420735 4.257631 40 H 5.014881 8.509360 2.162193 9.983303 6.292919 41 H 5.752471 9.428399 2.144692 9.837589 5.504522 42 H 1.081204 6.933262 5.138547 8.219851 3.149161 43 H 7.602228 1.080621 9.816619 2.946992 8.460020 44 H 3.135160 8.472849 6.176516 8.523581 1.081474 45 H 8.938672 2.724624 11.328456 2.165072 9.361409 46 H 7.495537 4.041942 8.879655 2.146510 7.179549 47 H 10.709635 5.065160 13.184774 3.407462 10.753398 48 H 9.557939 5.899373 11.170683 3.408667 8.934320 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701857 5.033348 6.817890 6.267601 7.067052 34 H 7.053690 6.561769 8.284127 7.868326 8.649483 35 H 6.246473 4.652219 7.182050 5.841652 7.013055 36 H 7.700598 6.336360 8.755511 7.577676 8.706253 37 H 6.539036 5.498984 7.627086 6.752620 7.724400 38 H 6.922292 5.333537 7.787584 6.409688 7.568138 39 H 8.795607 7.042551 9.686067 8.119204 9.389376 40 H 11.140714 10.255913 12.380695 11.587588 12.590586 41 H 11.208398 9.504677 12.145446 10.585495 11.866441 42 H 9.152758 8.599565 10.284836 9.794158 10.582116 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590761 8.255389 10.319888 9.086132 10.091702 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387745 3.255226 0.000000 34 H 10.014026 2.600323 1.779291 0.000000 35 H 8.253202 3.058780 4.263548 4.742529 0.000000 36 H 9.983777 2.497023 4.715378 4.521863 1.776177 37 H 9.030432 2.473889 4.856453 4.871169 1.774211 38 H 8.739434 4.031682 2.596255 3.461022 3.486425 39 H 10.539920 4.317400 4.524858 4.582935 3.537714 40 H 13.949311 4.492491 6.144176 4.647853 6.435120 41 H 13.012474 5.803936 6.595762 6.117198 5.550286 42 H 11.860672 4.892955 3.583635 2.543196 6.828782 43 H 6.630068 5.142329 4.653326 5.377853 5.923689 44 H 11.080743 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852211 7.031689 6.730767 46 H 4.595074 5.568998 4.604040 6.095440 3.760341 47 H 2.674790 8.952426 7.677621 9.100700 8.212694 48 H 2.674674 8.044443 6.794698 8.420469 6.039866 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164095 4.705041 2.406570 0.000000 40 H 4.929339 6.131872 6.047393 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394266 7.166111 4.506690 5.344260 4.655064 43 H 6.816023 5.599298 6.650642 8.332474 9.349275 44 H 7.244549 8.325996 3.662061 4.639134 7.108605 45 H 8.028978 6.785782 7.414437 9.288277 11.167941 46 H 5.482099 4.845279 4.479048 6.044134 9.511448 47 H 9.751580 8.559808 8.797359 10.735291 13.276242 48 H 7.808040 7.138949 6.533443 8.108712 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473610 7.597074 0.000000 44 H 5.766182 4.166474 9.281410 0.000000 45 H 11.638134 9.138422 2.245582 10.004297 0.000000 46 H 8.497691 8.099011 4.796306 7.573987 4.297090 47 H 13.190340 11.064119 4.696868 11.209043 2.451696 48 H 10.539273 10.243525 6.345035 9.119236 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637186474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3387 481. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000490 -0.000002882 -0.000001936 2 9 0.000000296 -0.000002239 -0.000000705 3 9 -0.000000148 0.000001184 -0.000000239 4 8 -0.000000124 0.000001374 0.000000566 5 7 -0.000000102 -0.000000967 0.000002785 6 7 0.000000136 -0.000000224 -0.000001330 7 7 -0.000000218 0.000000293 0.000003443 8 7 -0.000000135 -0.000001156 0.000004857 9 7 -0.000000300 0.000002432 0.000000024 10 6 -0.000000060 0.000000045 0.000000097 11 6 0.000000127 -0.000000369 -0.000001571 12 6 0.000000117 -0.000001333 0.000001204 13 6 -0.000000011 0.000000335 -0.000000023 14 6 0.000000030 0.000001052 -0.000002655 15 6 0.000000144 -0.000000982 -0.000001511 16 6 0.000000088 -0.000000798 -0.000000433 17 6 -0.000000216 0.000001789 0.000000305 18 6 0.000000206 -0.000001041 -0.000001286 19 6 0.000000045 -0.000000558 -0.000000521 20 6 -0.000000262 0.000002092 0.000000242 21 6 -0.000000001 -0.000001865 0.000003522 22 6 0.000000385 -0.000002558 -0.000001712 23 6 -0.000000046 0.000000902 -0.000000100 24 6 0.000000071 -0.000000323 -0.000001059 25 6 -0.000000254 0.000000162 0.000004735 26 6 0.000000224 -0.000001156 -0.000001149 27 6 -0.000000099 0.000001247 -0.000000648 28 6 0.000000093 -0.000000436 -0.000000888 29 6 -0.000000196 0.000001965 -0.000000425 30 6 -0.000000103 0.000001101 -0.000000473 31 6 -0.000000195 0.000001883 -0.000000239 32 1 0.000000266 -0.000001287 -0.000001994 33 1 0.000000102 -0.000001412 0.000001347 34 1 0.000000235 -0.000002374 0.000000785 35 1 -0.000000098 0.000001919 -0.000002264 36 1 -0.000000019 0.000001440 -0.000002714 37 1 0.000000139 0.000000675 -0.000003814 38 1 -0.000000267 0.000001411 0.000001688 39 1 -0.000000357 0.000002689 0.000000602 40 1 0.000000219 -0.000001469 -0.000000800 41 1 -0.000000395 0.000003226 0.000000481 42 1 0.000000161 -0.000002915 0.000003133 43 1 0.000000496 -0.000003482 -0.000001832 44 1 -0.000000431 0.000001036 0.000005636 45 1 0.000000340 -0.000002369 -0.000001426 46 1 -0.000000185 0.000001877 -0.000000637 47 1 0.000000172 -0.000001103 -0.000000946 48 1 -0.000000358 0.000003167 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000018 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 117 DE= -2.73D-12 DEPred=-5.15D-12 R= 5.30D-01 Trust test= 5.30D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 0 Eigenvalues --- 0.00061 0.00159 0.00276 0.00308 0.00489 Eigenvalues --- 0.00543 0.01026 0.01234 0.01457 0.01517 Eigenvalues --- 0.01815 0.01876 0.01926 0.02008 0.02069 Eigenvalues --- 0.02097 0.02138 0.02169 0.02171 0.02182 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02320 0.02476 Eigenvalues --- 0.02521 0.02908 0.03368 0.03935 0.04630 Eigenvalues --- 0.04887 0.05116 0.05386 0.05598 0.05674 Eigenvalues --- 0.05771 0.05893 0.06093 0.06775 0.07218 Eigenvalues --- 0.07537 0.08453 0.08968 0.09291 0.12052 Eigenvalues --- 0.12464 0.14033 0.14427 0.15028 0.15396 Eigenvalues --- 0.15950 0.15974 0.16002 0.16008 0.16031 Eigenvalues --- 0.16047 0.16057 0.16220 0.16321 0.16876 Eigenvalues --- 0.18760 0.18890 0.20023 0.21234 0.21369 Eigenvalues --- 0.21883 0.22378 0.22698 0.23370 0.23511 Eigenvalues --- 0.24029 0.24463 0.24559 0.24788 0.24987 Eigenvalues --- 0.25158 0.25759 0.25943 0.26958 0.27449 Eigenvalues --- 0.27959 0.28508 0.29961 0.30508 0.31015 Eigenvalues --- 0.32758 0.32906 0.33826 0.34454 0.34484 Eigenvalues --- 0.34506 0.34628 0.34769 0.35138 0.35227 Eigenvalues --- 0.35393 0.35426 0.35453 0.35519 0.35598 Eigenvalues --- 0.35732 0.35806 0.36000 0.36106 0.36221 Eigenvalues --- 0.37734 0.41131 0.42017 0.42528 0.42960 Eigenvalues --- 0.43452 0.43635 0.45073 0.45821 0.46259 Eigenvalues --- 0.46313 0.46433 0.47415 0.47738 0.48034 Eigenvalues --- 0.48300 0.49362 0.50285 0.51143 0.52152 Eigenvalues --- 0.53269 0.55013 0.55759 0.57437 0.60941 Eigenvalues --- 0.63656 0.64945 1.27296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-6.63411126D-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= 6.12133382D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 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-0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000024 0.000004 NO Predicted change in Energy=-4.417378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699168 2.560516 2 9 0 -3.564203 -1.141149 1.726111 3 9 0 -6.997820 -1.095868 -1.446841 4 8 0 -0.865135 0.299116 -1.248611 5 7 0 -2.138697 2.031013 0.744912 6 7 0 1.551834 -1.018682 0.226076 7 7 0 -1.836916 2.740402 -0.362813 8 7 0 -3.519377 3.728112 0.763311 9 7 0 8.662044 0.908743 -1.677675 10 6 0 -1.555352 -0.206449 -0.134775 11 6 0 -0.883252 -1.559367 0.254231 12 6 0 -1.436231 0.798080 1.034088 13 6 0 -3.029948 -0.451154 -0.476844 14 6 0 -0.800254 -2.502898 -0.946772 15 6 0 0.480491 -1.380386 0.864382 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507674 -0.230937 -1.770224 18 6 0 2.651609 -0.963616 1.052157 19 6 0 -5.296485 -1.126427 0.164171 20 6 0 -4.838465 -0.441987 -2.116411 21 6 0 -3.143266 2.630357 1.400131 22 6 0 2.402606 -1.301791 2.359317 23 6 0 -5.711746 -0.886725 -1.136799 24 6 0 3.948696 -0.565168 0.487649 25 6 0 -2.694777 3.745801 -0.308704 26 6 0 5.110007 -0.509805 1.272886 27 6 0 4.036729 -0.229557 -0.871134 28 6 0 6.322525 -0.131794 0.722075 29 6 0 5.244373 0.149941 -1.433829 30 6 0 6.396704 0.200960 -0.638275 31 6 0 7.645475 0.591157 -1.211242 32 1 0 -1.524008 -2.012513 1.016873 33 1 0 -0.379417 1.029949 1.189506 34 1 0 -1.852715 0.390277 1.955070 35 1 0 -0.145841 -2.084442 -1.712892 36 1 0 -1.791222 -2.664020 -1.378802 37 1 0 -0.399234 -3.470714 -0.634993 38 1 0 -1.068411 1.252716 -1.303724 39 1 0 -2.801783 0.108835 -2.519675 40 1 0 -5.983361 -1.475489 0.925884 41 1 0 -5.196841 -0.267892 -3.124668 42 1 0 -3.555747 2.243177 2.321518 43 1 0 3.085090 -1.341478 3.196207 44 1 0 -2.716526 4.514518 -1.069091 45 1 0 5.073553 -0.764610 2.326794 46 1 0 3.139916 -0.270858 -1.478760 47 1 0 7.214250 -0.092788 1.338418 48 1 0 5.301348 0.407571 -2.486091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595117 4.267119 6.292464 0.000000 5 N 5.055898 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712129 3.122985 4.815584 7 N 5.912184 4.734296 6.521273 2.772882 1.349577 8 N 7.136039 4.963739 6.344692 4.780256 2.187867 9 N 9.345860 12.855697 15.789335 9.556301 11.125845 10 C 3.848757 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363679 2.390151 3.835066 12 C 3.653908 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078980 6.374921 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015987 4.302564 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254762 9.968649 4.388111 5.657670 19 C 6.530303 2.332525 2.343253 4.864668 4.503145 20 C 7.395835 4.108229 2.353443 4.133965 4.646681 21 C 5.937851 3.808899 6.070221 4.200048 1.340778 22 C 1.710429 6.002463 10.143828 5.124274 5.859806 23 C 7.489976 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636045 11.128796 5.189851 6.622891 25 C 7.053708 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708956 12.423359 6.535643 7.699235 27 C 4.973002 8.083987 11.083465 4.944720 6.771828 28 C 6.072587 9.988707 13.530160 7.465370 8.733300 29 C 6.289889 9.446859 12.305426 6.114135 7.924334 30 C 6.761256 10.325272 13.481424 7.288103 8.838289 31 C 8.185532 11.716903 14.742037 8.515702 10.081158 32 H 2.767226 2.329096 6.072292 3.303053 4.099013 33 H 3.256689 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939812 6.928035 2.532645 5.191266 36 H 4.786754 3.886268 5.438050 3.107212 5.164711 37 H 3.830552 4.584617 7.059768 3.847754 5.932864 38 H 5.192005 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933702 2.569917 2.608268 5.837285 5.206702 41 H 8.351582 5.192123 2.596954 4.754447 5.441586 42 H 5.843707 3.436313 6.098984 4.874894 2.130430 43 H 2.445228 6.812812 11.103300 6.168649 6.683598 44 H 7.988053 6.365397 7.067432 4.607547 3.129264 45 H 4.428415 8.666800 12.651802 7.013063 7.895214 46 H 4.905287 7.481565 10.171300 4.051946 6.173093 47 H 6.770904 10.836255 14.517120 8.492513 9.609391 48 H 7.114108 9.936758 12.434222 6.290360 8.272194 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608832 10.738343 12.739477 0.000000 10 C 3.231802 2.969042 4.488288 10.393237 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589156 2.425797 3.605261 10.456628 1.545803 13 C 4.670001 3.409157 4.386774 11.831906 1.533403 14 C 3.018409 5.376604 7.010243 10.085069 2.550135 15 C 1.298477 4.884391 6.488907 8.867919 2.553644 16 C 5.520081 4.296380 4.661409 12.931011 2.574527 17 C 5.495851 3.687966 4.700320 12.223317 2.546930 18 C 1.376571 5.989052 7.757372 6.861708 4.436286 19 C 6.849447 5.215236 5.204193 14.225852 3.864169 20 C 6.830502 4.712961 5.236652 13.575004 3.842030 21 C 6.061177 2.196960 1.323656 12.320804 3.595119 22 C 2.314019 6.459324 7.932027 7.769449 4.804758 23 C 7.391512 5.363713 5.451021 14.495589 4.329254 24 C 2.453373 6.717393 8.618605 5.392281 5.550732 25 C 6.404685 1.322755 1.352588 11.785600 4.116895 26 C 3.743709 7.842136 9.627350 4.830638 6.819131 27 C 2.828655 6.601420 8.685004 4.831126 5.640401 28 C 4.877712 8.717968 10.571831 3.509255 7.924690 29 C 4.213764 7.615919 9.717718 3.509376 6.931870 30 C 5.070245 8.620739 10.617622 2.590961 7.978388 31 C 6.464513 9.759858 11.764067 1.162684 9.297859 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975704 2.731235 4.161860 9.485960 2.159913 34 H 4.070078 3.300896 3.916529 11.136687 2.193617 35 H 2.788826 5.287870 7.162270 9.302648 2.829140 36 H 4.056945 5.499282 6.959492 11.051007 2.764578 37 H 3.249704 6.381142 7.969545 10.117984 3.498893 38 H 3.790148 1.920709 4.050612 9.743712 1.932024 39 H 5.269196 3.536689 4.938837 11.522506 2.709381 40 H 7.581397 6.052064 5.759784 15.064893 4.726809 41 H 7.572040 5.288362 5.822226 13.983811 4.712078 42 H 6.412331 3.226026 2.152757 12.924732 4.004451 43 H 3.358086 7.318094 8.674024 7.740842 5.823867 44 H 7.107226 2.102387 2.149581 11.951730 4.950637 45 H 4.108536 8.202053 9.821785 5.631443 7.093183 46 H 2.446980 5.922996 8.084852 5.650215 4.884259 47 H 5.844445 9.635599 11.407926 3.492276 8.893207 48 H 4.842406 7.804179 9.969443 3.492706 7.274616 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906602 3.871116 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812292 4.486720 17 C 3.570816 3.635095 1.396263 3.629049 4.916079 18 C 3.672445 4.451330 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831662 5.824795 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174059 6.526272 24 C 4.938687 5.581620 7.045900 5.325870 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679882 8.326095 6.620460 4.728341 27 C 5.219296 5.885507 7.081136 5.345110 4.121074 28 C 7.360711 7.820506 9.434413 7.690330 5.975667 29 C 6.581722 7.151306 8.351139 6.619086 5.506201 30 C 7.542749 8.031701 9.450559 7.694298 6.305570 31 C 8.916925 9.357442 10.751298 8.998526 7.715711 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125491 35 H 2.165422 4.185683 3.537445 1.091009 2.744145 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007918 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868982 2.130448 3.647093 4.943980 40 H 5.144830 5.084999 3.426304 5.605980 6.464844 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616465 43 H 4.944738 5.449294 7.188717 5.797333 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818385 8.580522 6.945465 4.859429 46 H 4.566113 5.328992 6.253284 4.559600 3.714015 47 H 8.300353 8.701557 10.409956 8.675425 6.872127 48 H 7.044677 7.611775 8.613069 6.933244 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814647 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286135 6.827761 4.503040 4.967803 22 C 6.654633 7.289118 1.372965 8.007835 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797893 1.469647 9.267848 9.165724 25 C 4.878312 4.314080 7.253578 5.543564 5.039918 26 C 9.117103 9.143452 2.509658 10.483537 10.510187 27 C 8.136413 7.597787 2.481219 9.433192 8.964648 28 C 10.316851 10.141706 3.778426 11.674843 11.520457 29 C 9.457605 8.766787 3.760660 10.737430 10.123237 30 C 10.474950 9.978203 4.270776 11.795615 11.350211 31 C 11.821739 11.197367 5.699034 13.127688 12.559279 32 H 2.736696 3.857051 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630466 5.466153 5.742717 34 H 2.891524 4.123422 4.789281 4.167404 5.117062 35 H 4.547001 3.839360 4.089924 5.565096 4.988106 36 H 3.345340 3.003216 5.342255 4.126963 3.842810 37 H 4.526211 4.631123 4.294143 5.487934 5.574456 38 H 4.015140 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678396 4.781830 7.101132 4.363318 5.343284 43 H 7.573204 8.328461 2.219827 8.915732 9.582051 44 H 5.764072 4.861774 7.957796 6.324348 5.492399 45 H 9.227919 9.524065 2.744105 10.599318 10.867118 46 H 7.388455 6.654096 2.669064 8.637365 8.005651 47 H 11.240179 11.164336 4.653813 12.608162 12.542955 48 H 9.807957 8.861096 4.628225 11.031369 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831981 2.536957 9.801345 0.000000 25 C 2.089372 7.653747 5.590004 7.959545 0.000000 26 C 8.831383 3.022845 11.093196 1.402964 9.029189 27 C 8.055438 3.775693 9.774212 1.402382 7.837919 28 C 9.883848 4.406271 12.200370 2.424425 9.869650 29 C 9.194362 4.956927 11.009063 2.425332 8.787845 30 C 10.053263 5.215039 12.167421 2.801321 9.763684 31 C 11.286034 6.619654 13.438938 4.229598 10.848372 32 H 4.932051 4.210176 4.841782 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665786 3.870579 34 H 2.644134 4.597202 5.107104 6.059914 4.134403 35 H 6.395687 4.867239 5.722387 4.890379 6.516176 36 H 6.130328 5.780779 4.311363 6.390264 6.561046 37 H 6.992462 4.639012 5.928878 5.348553 7.579847 38 H 3.676106 5.656089 5.115235 5.628950 3.138567 39 H 4.673282 7.271870 3.372147 7.420730 4.257625 40 H 5.014880 8.509369 2.162193 9.983311 6.292922 41 H 5.752462 9.428395 2.144692 9.837583 5.504517 42 H 1.081204 6.933268 5.138539 8.219887 3.149161 43 H 7.602222 1.080621 9.816622 2.946992 8.460004 44 H 3.135160 8.472836 6.176516 8.523604 1.081474 45 H 8.938715 2.724624 11.328463 2.165072 9.361442 46 H 7.495562 4.041941 8.879648 2.146511 7.179570 47 H 10.709691 5.065160 13.184780 3.407462 10.753446 48 H 9.557981 5.899373 11.170677 3.408667 8.934361 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516192 8.389079 33 H 5.701892 5.033382 6.817930 6.267641 7.067094 34 H 7.053723 6.561796 8.284164 7.868358 8.649519 35 H 6.246463 4.652209 7.182038 5.841640 7.013042 36 H 7.700588 6.336352 8.755499 7.577665 8.706240 37 H 6.539016 5.498966 7.627062 6.752598 7.724375 38 H 6.922301 5.333547 7.787597 6.409703 7.568154 39 H 8.795604 7.042545 9.686064 8.119198 9.389372 40 H 11.140726 10.255917 12.380707 11.587592 12.590595 41 H 11.208395 9.504667 12.145442 10.585484 11.866434 42 H 9.152805 8.599601 10.284891 9.794202 10.582169 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590792 8.255416 10.319929 9.086170 10.091746 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387790 3.255222 0.000000 34 H 10.014065 2.600319 1.779291 0.000000 35 H 8.253187 3.058780 4.263556 4.742530 0.000000 36 H 9.983763 2.497022 4.715380 4.521859 1.776177 37 H 9.030405 2.473890 4.856456 4.871169 1.774211 38 H 8.739453 4.031682 2.596255 3.461022 3.486427 39 H 10.539916 4.317406 4.524858 4.582934 3.537709 40 H 13.949320 4.492494 6.144177 4.647854 6.435107 41 H 13.012465 5.803943 6.595761 6.117197 5.550276 42 H 11.860732 4.892950 3.583636 2.543196 6.828778 43 H 6.630068 5.142331 4.653313 5.377853 5.923695 44 H 11.080796 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841123 5.852243 7.031723 6.730758 46 H 4.595074 5.568998 4.604069 6.095461 3.760333 47 H 2.674790 8.952424 7.677662 9.100740 8.212681 48 H 2.674674 8.044442 6.794737 8.420499 6.039854 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164103 4.705044 2.406569 0.000000 40 H 4.929322 6.131863 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394255 7.166107 4.506688 5.344252 4.655060 43 H 6.816028 5.599308 6.650623 8.332465 9.349285 44 H 7.244551 8.325997 3.662061 4.639128 7.108609 45 H 8.028969 6.785763 7.414444 9.288276 11.167956 46 H 5.482093 4.845266 4.479055 6.044125 9.511447 47 H 9.751567 8.559783 8.797373 10.735290 13.276257 48 H 7.808028 7.138928 6.533459 8.108705 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473606 7.597075 0.000000 44 H 5.766178 4.166474 9.281390 0.000000 45 H 11.638134 9.138470 2.245583 10.004327 0.000000 46 H 8.497678 8.099037 4.796306 7.574006 4.297090 47 H 13.190337 11.064179 4.696868 11.209089 2.451696 48 H 10.539260 10.243568 6.345035 9.119276 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633205332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000315 -0.000002925 -0.000001927 2 9 0.000000285 -0.000002209 -0.000000786 3 9 -0.000000097 0.000001193 -0.000000220 4 8 -0.000000272 0.000001337 0.000000567 5 7 0.000000100 -0.000001078 0.000002580 6 7 -0.000000066 -0.000000136 -0.000001085 7 7 -0.000000276 0.000000307 0.000003551 8 7 -0.000000152 -0.000001031 0.000004807 9 7 -0.000000232 0.000002503 -0.000000013 10 6 0.000000095 0.000000027 0.000000028 11 6 0.000000171 -0.000000383 -0.000001487 12 6 0.000000048 -0.000001283 0.000001238 13 6 -0.000000057 0.000000321 0.000000038 14 6 0.000000042 0.000000979 -0.000002650 15 6 0.000000354 -0.000000974 -0.000001681 16 6 0.000000162 -0.000000812 -0.000000318 17 6 -0.000000254 0.000001773 0.000000258 18 6 0.000000175 -0.000001045 -0.000001545 19 6 0.000000128 -0.000000541 -0.000000459 20 6 -0.000000236 0.000002097 0.000000226 21 6 -0.000000014 -0.000001760 0.000003570 22 6 0.000000420 -0.000002619 -0.000001654 23 6 -0.000000160 0.000000929 -0.000000224 24 6 0.000000128 -0.000000326 -0.000001058 25 6 -0.000000287 0.000000073 0.000004774 26 6 0.000000201 -0.000001151 -0.000001152 27 6 -0.000000092 0.000001232 -0.000000723 28 6 0.000000115 -0.000000426 -0.000000941 29 6 -0.000000136 0.000001951 -0.000000343 30 6 -0.000000054 0.000001166 -0.000000562 31 6 -0.000000380 0.000001766 -0.000000120 32 1 0.000000240 -0.000001275 -0.000002007 33 1 0.000000058 -0.000001404 0.000001321 34 1 0.000000217 -0.000002388 0.000000820 35 1 -0.000000095 0.000001941 -0.000002256 36 1 -0.000000011 0.000001442 -0.000002708 37 1 0.000000131 0.000000690 -0.000003824 38 1 -0.000000242 0.000001384 0.000001681 39 1 -0.000000316 0.000002683 0.000000597 40 1 0.000000208 -0.000001462 -0.000000785 41 1 -0.000000395 0.000003221 0.000000492 42 1 0.000000144 -0.000002919 0.000003192 43 1 0.000000544 -0.000003495 -0.000001797 44 1 -0.000000444 0.000001021 0.000005648 45 1 0.000000350 -0.000002352 -0.000001431 46 1 -0.000000174 0.000001872 -0.000000592 47 1 0.000000172 -0.000001079 -0.000000942 48 1 -0.000000364 0.000003167 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 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 0.000000035 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 118 DE= -1.50D-11 DEPred=-4.42D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 -1 Eigenvalues --- 0.00061 0.00165 0.00269 0.00312 0.00488 Eigenvalues --- 0.00543 0.01026 0.01235 0.01460 0.01516 Eigenvalues --- 0.01813 0.01869 0.01925 0.02010 0.02066 Eigenvalues --- 0.02095 0.02138 0.02169 0.02171 0.02184 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02320 0.02477 Eigenvalues --- 0.02521 0.02911 0.03374 0.03948 0.04666 Eigenvalues --- 0.04892 0.05116 0.05384 0.05599 0.05674 Eigenvalues --- 0.05779 0.05896 0.06132 0.06757 0.07233 Eigenvalues --- 0.07529 0.08457 0.08943 0.09291 0.11989 Eigenvalues --- 0.12441 0.14032 0.14432 0.15010 0.15395 Eigenvalues --- 0.15949 0.15972 0.16002 0.16008 0.16031 Eigenvalues --- 0.16046 0.16056 0.16221 0.16315 0.16865 Eigenvalues --- 0.18749 0.18884 0.20011 0.21248 0.21382 Eigenvalues --- 0.21888 0.22379 0.22698 0.23365 0.23514 Eigenvalues --- 0.24035 0.24474 0.24554 0.24785 0.24986 Eigenvalues --- 0.25157 0.25760 0.25935 0.26953 0.27451 Eigenvalues --- 0.27931 0.28503 0.29957 0.30491 0.31007 Eigenvalues --- 0.32764 0.32879 0.33826 0.34454 0.34484 Eigenvalues --- 0.34506 0.34626 0.34768 0.35139 0.35231 Eigenvalues --- 0.35393 0.35423 0.35453 0.35518 0.35598 Eigenvalues --- 0.35733 0.35800 0.35999 0.36103 0.36216 Eigenvalues --- 0.37762 0.41103 0.42012 0.42527 0.42971 Eigenvalues --- 0.43449 0.43627 0.45114 0.45823 0.46219 Eigenvalues --- 0.46320 0.46446 0.47415 0.47741 0.48034 Eigenvalues --- 0.48291 0.49371 0.50303 0.51185 0.52164 Eigenvalues --- 0.53249 0.55030 0.55751 0.57448 0.60971 Eigenvalues --- 0.63674 0.64932 1.27318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.00472477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.11018217D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89637 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 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2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 0.00000 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-0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.135399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699251 2.560497 2 9 0 -3.564192 -1.141120 1.726128 3 9 0 -6.997841 -1.095833 -1.446790 4 8 0 -0.865139 0.299079 -1.248640 5 7 0 -2.138656 2.031011 0.744882 6 7 0 1.551824 -1.018691 0.226075 7 7 0 -1.836881 2.740384 -0.362854 8 7 0 -3.519311 3.728131 0.763284 9 7 0 8.662012 0.908852 -1.677633 10 6 0 -1.555349 -0.206468 -0.134790 11 6 0 -0.883260 -1.559389 0.254222 12 6 0 -1.436203 0.798071 1.034061 13 6 0 -3.029951 -0.451159 -0.476841 14 6 0 -0.800271 -2.502927 -0.946777 15 6 0 0.480483 -1.380419 0.864374 16 6 0 -3.962136 -0.902157 0.458152 17 6 0 -3.507687 -0.230953 -1.770219 18 6 0 2.651601 -0.963646 1.052155 19 6 0 -5.296490 -1.126394 0.164205 20 6 0 -4.838484 -0.441990 -2.116390 21 6 0 -3.143207 2.630377 1.400110 22 6 0 2.402603 -1.301862 2.359305 23 6 0 -5.711762 -0.886703 -1.136765 24 6 0 3.948683 -0.565172 0.487655 25 6 0 -2.694727 3.745796 -0.308744 26 6 0 5.109993 -0.509811 1.272894 27 6 0 4.036713 -0.229532 -0.871121 28 6 0 6.322507 -0.131772 0.722092 29 6 0 5.244353 0.149994 -1.433807 30 6 0 6.396682 0.201012 -0.638251 31 6 0 7.645448 0.591239 -1.211208 32 1 0 -1.524022 -2.012526 1.016866 33 1 0 -0.379384 1.029928 1.189466 34 1 0 -1.852682 0.390282 1.955052 35 1 0 -0.145851 -2.084482 -1.712896 36 1 0 -1.791240 -2.664039 -1.378808 37 1 0 -0.399263 -3.470747 -0.634992 38 1 0 -1.068404 1.252680 -1.303760 39 1 0 -2.801798 0.108801 -2.519682 40 1 0 -5.983363 -1.475437 0.925929 41 1 0 -5.196868 -0.267903 -3.124646 42 1 0 -3.555680 2.243213 2.321507 43 1 0 3.085089 -1.341572 3.196191 44 1 0 -2.716476 4.514505 -1.069138 45 1 0 5.073542 -0.764637 2.326797 46 1 0 3.139900 -0.270831 -1.478748 47 1 0 7.214231 -0.092766 1.338437 48 1 0 5.301324 0.407648 -2.486063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744707 4.675404 0.000000 4 O 4.595145 4.267119 6.292462 0.000000 5 N 5.055937 3.613503 6.179988 2.931819 0.000000 6 N 2.560021 5.332801 8.712129 3.122981 4.815546 7 N 5.912228 4.734292 6.521271 2.772881 1.349577 8 N 7.136077 4.963737 6.344700 4.780258 2.187867 9 N 9.345860 12.855662 15.789333 9.556279 11.125748 10 C 3.848777 2.893448 5.668601 1.404503 2.473940 11 C 2.830174 3.086884 6.363680 2.390151 3.835066 12 C 3.653943 2.961040 6.377563 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906575 14 C 3.918404 4.078995 6.374935 2.818965 5.020914 15 C 1.746932 4.142377 7.832483 3.015997 4.302560 16 C 5.222129 1.350269 3.589125 3.734634 3.465655 17 C 6.248921 3.613314 3.610235 2.745184 3.649172 18 C 2.535307 6.254744 9.968647 4.388119 5.657645 19 C 6.530297 2.332525 2.343253 4.864666 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937885 3.808898 6.070229 4.200050 1.340778 22 C 1.710430 6.002449 10.143823 5.124297 5.859816 23 C 7.489972 3.587887 1.339347 4.990826 4.982041 24 C 3.975775 7.636022 11.128794 5.189849 6.622841 25 C 7.053751 5.364571 6.576725 4.013808 2.088021 26 C 4.698072 8.708930 12.423355 6.535644 7.699187 27 C 4.973003 8.083963 11.083467 4.944704 6.771757 28 C 6.072588 9.988678 13.530156 7.465365 8.733237 29 C 6.289889 9.446832 12.305428 6.114115 7.924249 30 C 6.761257 10.325242 13.481423 7.288088 8.838209 31 C 8.185532 11.716870 14.742036 8.515683 10.081068 32 H 2.767221 2.329098 6.072283 3.303053 4.099017 33 H 3.256737 3.891588 7.434560 2.591228 2.072404 34 H 3.393059 2.308000 6.344582 3.353685 2.058709 35 H 4.383489 4.939826 6.928059 2.532641 5.191264 36 H 4.786740 3.886293 5.438068 3.107197 5.164712 37 H 3.830520 4.584629 7.059777 3.847751 5.932864 38 H 5.192041 4.597766 6.379200 0.976581 2.438887 39 H 6.457629 4.491152 4.495443 2.324307 3.846040 40 H 6.933692 2.569917 2.608267 5.837284 5.206700 41 H 8.351585 5.192124 2.596954 4.754445 5.441591 42 H 5.843736 3.436314 6.098996 4.874897 2.130430 43 H 2.445228 6.812798 11.103294 6.168676 6.683618 44 H 7.988098 6.365393 7.067433 4.607547 3.129264 45 H 4.428416 8.666775 12.651795 7.013071 7.895182 46 H 4.905286 7.481543 10.171305 4.051924 6.173019 47 H 6.770905 10.836224 14.517114 8.492510 9.609330 48 H 7.114108 9.936730 12.434227 6.290331 8.272099 6 7 8 9 10 6 N 0.000000 7 N 5.095174 0.000000 8 N 6.966873 2.252643 0.000000 9 N 7.608831 10.738246 12.739350 0.000000 10 C 3.231787 2.969041 4.488290 10.393208 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589119 2.425797 3.605261 10.456554 1.545803 13 C 4.669994 3.409157 4.386780 11.831886 1.533403 14 C 3.018424 5.376601 7.010247 10.085098 2.550135 15 C 1.298477 4.884392 6.488902 8.867919 2.553645 16 C 5.520071 4.296377 4.661412 12.930988 2.574527 17 C 5.495850 3.687968 4.700331 12.223310 2.546930 18 C 1.376571 5.989036 7.757343 6.861708 4.436280 19 C 6.849440 5.215233 5.204197 14.225835 3.864169 20 C 6.830503 4.712963 5.236664 13.575003 3.842030 21 C 6.061136 2.196960 1.323656 12.320688 3.595122 22 C 2.314018 6.459344 7.932035 7.769449 4.804767 23 C 7.391510 5.363711 5.451029 14.495583 4.329254 24 C 2.453373 6.717352 8.618547 5.392281 5.550718 25 C 6.404652 1.322755 1.352588 11.785484 4.116896 26 C 3.743709 7.842098 9.627291 4.830638 6.819118 27 C 2.828655 6.601351 8.684922 4.831126 5.640378 28 C 4.877712 8.717912 10.571751 3.509255 7.924672 29 C 4.213764 7.615834 9.717617 3.509375 6.931843 30 C 5.070245 8.620662 10.617522 2.590961 7.978364 31 C 6.464512 9.759769 11.763951 1.162684 9.297832 32 H 3.327744 4.958998 6.082814 10.933895 2.142228 33 H 2.975656 2.731237 4.161859 9.485872 2.159913 34 H 4.070040 3.300896 3.916529 11.136612 2.193617 35 H 2.788839 5.287866 7.162274 9.302675 2.829141 36 H 4.056956 5.499276 6.959499 11.051033 2.764576 37 H 3.249731 6.381140 7.969549 10.118039 3.498893 38 H 3.790134 1.920709 4.050613 9.743665 1.932024 39 H 5.269198 3.536693 4.938850 11.522503 2.709380 40 H 7.581389 6.052059 5.759785 15.064873 4.726809 41 H 7.572044 5.288364 5.822240 13.983818 4.712078 42 H 6.412289 3.226026 2.152757 12.924615 4.004455 43 H 3.358086 7.318126 8.674044 7.740843 5.823879 44 H 7.107195 2.102387 2.149581 11.951611 4.950637 45 H 4.108536 8.202032 9.821744 5.631443 7.093176 46 H 2.446979 5.922920 8.084769 5.650215 4.884232 47 H 5.844445 9.635546 11.407847 3.492276 8.893191 48 H 4.842405 7.804079 9.969326 3.492705 7.274584 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066279 0.000000 15 C 1.504697 2.906596 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812306 4.486715 17 C 3.570815 3.635096 1.396263 3.629053 4.916081 18 C 3.672445 4.451305 5.905971 4.275574 2.218719 19 C 4.435334 4.400231 2.450323 4.831678 5.824791 20 C 4.744700 4.799856 2.441106 4.682160 6.169037 21 C 4.896382 2.530849 3.609936 6.111304 5.431817 22 C 3.910830 4.571917 6.187088 4.757219 2.436296 23 C 5.069692 5.082455 2.795945 5.174072 6.526271 24 C 4.938688 5.581576 7.045891 5.325885 3.582590 25 C 5.634122 3.475067 4.213676 6.560685 6.142983 26 C 6.169149 6.679842 8.326085 6.620474 4.728341 27 C 5.219296 5.885448 7.081123 5.345134 4.121074 28 C 7.360711 7.820455 9.434400 7.690349 5.975667 29 C 6.581722 7.151238 8.351123 6.619113 5.506201 30 C 7.542750 8.031637 9.450543 7.694322 6.305569 31 C 8.916925 9.357372 10.751280 8.998553 7.715711 32 H 1.094319 2.812021 2.633790 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762936 1.089940 2.829856 4.230701 3.125479 35 H 2.165421 4.185678 3.537458 1.091009 2.744143 36 H 2.170591 4.234879 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782052 3.746073 39 H 3.762736 3.868983 2.130447 3.647090 4.943984 40 H 5.144831 5.084998 3.426304 5.605998 6.464838 41 H 5.629555 5.707342 3.426366 5.391522 7.027253 42 H 5.086775 2.870215 3.920049 6.387472 5.616455 43 H 4.944737 5.449309 7.188721 5.797323 3.496120 44 H 6.481061 4.458074 5.010679 7.275381 6.979194 45 H 6.356940 6.818358 8.580515 6.945474 4.859429 46 H 4.566113 5.328929 6.253271 4.559626 3.714014 47 H 8.300353 8.701508 10.409944 8.675443 6.872128 48 H 7.044677 7.611700 8.613052 6.933275 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640642 6.814650 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758262 1.391184 8.149428 2.424726 0.000000 21 C 3.746562 4.286145 6.827728 4.503045 4.967814 22 C 6.654626 7.289125 1.372965 8.007827 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918048 7.797894 1.469648 9.267838 9.165726 25 C 4.878311 4.314087 7.253558 5.543563 5.039924 26 C 9.117086 9.143452 2.509658 10.483523 10.510188 27 C 8.136398 7.597785 2.481219 9.433183 8.964650 28 C 10.316832 10.141704 3.778426 11.674828 11.520458 29 C 9.457587 8.766783 3.760659 10.737419 10.123239 30 C 10.474931 9.978199 4.270776 11.795601 11.350211 31 C 11.821717 11.197362 5.699034 13.127673 12.559279 32 H 2.736692 3.857042 4.305487 3.967843 4.823851 33 H 4.135684 4.487297 3.630436 5.466152 5.742718 34 H 2.891522 4.123423 4.789249 4.167403 5.117063 35 H 4.547018 3.839374 4.089929 5.565117 4.988125 36 H 3.345361 3.003215 5.342261 4.126987 3.842815 37 H 4.526221 4.631123 4.294158 5.487945 5.574459 38 H 4.015138 2.892896 4.929591 5.068690 4.212574 39 H 3.352001 1.084161 6.606642 3.866839 2.148047 40 H 2.152401 3.866126 8.651039 1.083443 3.410934 41 H 3.842302 2.165449 8.917858 3.400511 1.084124 42 H 3.678403 4.781843 7.101094 4.363326 5.343298 43 H 7.573198 8.328469 2.219827 8.915723 9.582056 44 H 5.764071 4.861780 7.957781 6.324346 5.492404 45 H 9.227904 9.524066 2.744105 10.599303 10.867119 46 H 7.388441 6.654093 2.669063 8.637359 8.005654 47 H 11.240159 11.164334 4.653813 12.608146 12.542955 48 H 9.807939 8.861090 4.628224 11.031358 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040145 8.845212 0.000000 24 C 7.831923 2.536957 9.801342 0.000000 25 C 2.089372 7.653765 5.590006 7.959497 0.000000 26 C 8.831324 3.022846 11.093191 1.402964 9.029143 27 C 8.055360 3.775694 9.774211 1.402382 7.837842 28 C 9.883770 4.406271 12.200364 2.424425 9.869582 29 C 9.194267 4.956927 11.009061 2.425332 8.787749 30 C 10.053169 5.215040 12.167417 2.801321 9.763594 31 C 11.285927 6.619655 13.438933 4.229597 10.848266 32 H 4.932057 4.210174 4.841773 5.685543 6.023791 33 H 3.200707 3.813820 6.125282 4.665732 3.870579 34 H 2.644134 4.597197 5.107104 6.059867 4.134403 35 H 6.395690 4.867231 5.722409 4.890393 6.516176 36 H 6.130338 5.780773 4.311380 6.390277 6.561045 37 H 6.992466 4.639001 5.928886 5.348583 7.579847 38 H 3.676108 5.656114 5.115234 5.628936 3.138568 39 H 4.673294 7.271883 3.372147 7.420735 4.257634 40 H 5.014882 8.509355 2.162193 9.983297 6.292919 41 H 5.752475 9.428401 2.144692 9.837591 5.504526 42 H 1.081204 6.933263 5.138551 8.219824 3.149161 43 H 7.602234 1.080621 9.816619 2.946992 8.460033 44 H 3.135160 8.472858 6.176517 8.523560 1.081474 45 H 8.938671 2.724625 11.328456 2.165072 9.361414 46 H 7.495483 4.041941 8.879649 2.146510 7.179490 47 H 10.709614 5.065160 13.184773 3.407462 10.753381 48 H 9.557875 5.899373 11.170676 3.408667 8.934248 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806898 6.137208 8.074165 7.516194 8.389082 33 H 5.701844 5.033306 6.817868 6.267556 7.067016 34 H 7.053677 6.561737 8.284108 7.868291 8.649453 35 H 6.246474 4.652232 7.182054 5.841667 7.013065 36 H 7.700600 6.336372 8.755515 7.577689 8.706262 37 H 6.539043 5.499010 7.627098 6.752649 7.724421 38 H 6.922291 5.333512 7.787577 6.409659 7.568118 39 H 8.795610 7.042546 9.686068 8.119197 9.389372 40 H 11.140708 10.255905 12.380688 11.587579 12.590578 41 H 11.208402 9.504676 12.145449 10.585493 11.866441 42 H 9.152739 8.599522 10.284807 9.794107 10.582073 43 H 2.913955 4.322644 4.250371 5.322036 5.296145 44 H 9.590750 8.255341 10.319865 9.086074 10.091656 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392626 1.084061 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387707 3.255229 0.000000 34 H 10.013993 2.600326 1.779291 0.000000 35 H 8.253213 3.058780 4.263543 4.742528 0.000000 36 H 9.983787 2.497024 4.715375 4.521866 1.776177 37 H 9.030456 2.473888 4.856451 4.871170 1.774211 38 H 8.739410 4.031682 2.596256 3.461022 3.486423 39 H 10.539915 4.317396 4.524859 4.582935 3.537717 40 H 13.949302 4.492490 6.144175 4.647852 6.435129 41 H 13.012473 5.803932 6.595763 6.117198 5.550294 42 H 11.860623 4.892958 3.583634 2.543196 6.828784 43 H 6.630068 5.142328 4.653336 5.377856 5.923684 44 H 11.080689 6.955250 4.765036 5.186626 7.111200 45 H 4.579365 6.841125 5.852212 7.031686 6.730763 46 H 4.595074 5.568999 4.603988 6.095402 3.760361 47 H 2.674790 8.952426 7.677605 9.100684 8.212696 48 H 2.674674 8.044445 6.794645 8.420428 6.039885 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817236 0.000000 39 H 3.164089 4.705039 2.406570 0.000000 40 H 4.929350 6.131877 6.047393 4.950192 0.000000 41 H 4.515276 6.282802 4.761514 2.498849 4.299288 42 H 6.394271 7.166114 4.506690 5.344264 4.655066 43 H 6.816019 5.599291 6.650655 8.332480 9.349270 44 H 7.244547 8.325996 3.662061 4.639137 7.108605 45 H 8.028976 6.785780 7.414446 9.288284 11.167937 46 H 5.482114 4.845313 4.479010 6.044125 9.511440 47 H 9.751582 8.559817 8.797356 10.735294 13.276236 48 H 7.808056 7.138985 6.533403 8.108701 11.938671 41 42 43 44 45 41 H 0.000000 42 H 6.217699 0.000000 43 H 10.473613 7.597077 0.000000 44 H 5.766185 4.166474 9.281424 0.000000 45 H 11.638139 9.138417 2.245583 10.004303 0.000000 46 H 8.497687 8.098960 4.796306 7.573927 4.297090 47 H 13.190343 11.064096 4.696869 11.209028 2.451696 48 H 10.539269 10.243464 6.345036 9.119159 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642121277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2185 1064. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 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 0.000000586 -0.000002807 -0.000001945 2 9 0.000000299 -0.000002255 -0.000000646 3 9 -0.000000204 0.000001174 -0.000000261 4 8 -0.000000075 0.000001380 0.000000614 5 7 -0.000000264 -0.000000858 0.000002901 6 7 0.000000220 -0.000000239 -0.000001446 7 7 -0.000000163 0.000000263 0.000003430 8 7 -0.000000133 -0.000001228 0.000004954 9 7 -0.000000326 0.000002403 0.000000043 10 6 -0.000000136 0.000000044 0.000000071 11 6 0.000000088 -0.000000347 -0.000001582 12 6 0.000000153 -0.000001370 0.000001196 13 6 -0.000000017 0.000000325 -0.000000019 14 6 0.000000005 0.000001079 -0.000002651 15 6 0.000000035 -0.000001051 -0.000001463 16 6 0.000000088 -0.000000762 -0.000000574 17 6 -0.000000180 0.000001789 0.000000362 18 6 0.000000249 -0.000001011 -0.000001111 19 6 -0.000000018 -0.000000571 -0.000000569 20 6 -0.000000252 0.000002100 0.000000234 21 6 0.000000036 -0.000001930 0.000003485 22 6 0.000000357 -0.000002601 -0.000001724 23 6 0.000000031 0.000000884 0.000000018 24 6 0.000000010 -0.000000317 -0.000001077 25 6 -0.000000237 0.000000191 0.000004648 26 6 0.000000316 -0.000001156 -0.000001115 27 6 -0.000000124 0.000001247 -0.000000610 28 6 0.000000070 -0.000000440 -0.000000852 29 6 -0.000000207 0.000001976 -0.000000480 30 6 -0.000000112 0.000001081 -0.000000445 31 6 -0.000000115 0.000001928 -0.000000303 32 1 0.000000285 -0.000001277 -0.000002003 33 1 0.000000127 -0.000001411 0.000001359 34 1 0.000000254 -0.000002360 0.000000758 35 1 -0.000000097 0.000001909 -0.000002273 36 1 -0.000000017 0.000001431 -0.000002719 37 1 0.000000153 0.000000664 -0.000003816 38 1 -0.000000277 0.000001434 0.000001687 39 1 -0.000000390 0.000002688 0.000000598 40 1 0.000000227 -0.000001469 -0.000000802 41 1 -0.000000397 0.000003231 0.000000471 42 1 0.000000187 -0.000002903 0.000003078 43 1 0.000000465 -0.000003469 -0.000001878 44 1 -0.000000432 0.000001052 0.000005631 45 1 0.000000311 -0.000002370 -0.000001426 46 1 -0.000000188 0.000001875 -0.000000667 47 1 0.000000164 -0.000001108 -0.000000944 48 1 -0.000000355 0.000003159 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001529 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 0.000000043 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 119 DE= 4.87D-11 DEPred=-1.14D-11 R=-4.29D+00 Trust test=-4.29D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 1 Eigenvalues --- 0.00061 0.00160 0.00278 0.00307 0.00491 Eigenvalues --- 0.00542 0.01025 0.01233 0.01459 0.01518 Eigenvalues --- 0.01816 0.01879 0.01927 0.02011 0.02069 Eigenvalues --- 0.02096 0.02138 0.02170 0.02171 0.02182 Eigenvalues --- 0.02194 0.02208 0.02217 0.02232 0.02241 Eigenvalues --- 0.02268 0.02271 0.02280 0.02319 0.02477 Eigenvalues --- 0.02521 0.02908 0.03371 0.03942 0.04600 Eigenvalues --- 0.04882 0.05118 0.05391 0.05599 0.05673 Eigenvalues --- 0.05768 0.05895 0.06111 0.06782 0.07214 Eigenvalues --- 0.07543 0.08452 0.08926 0.09290 0.12008 Eigenvalues --- 0.12428 0.14051 0.14435 0.15036 0.15390 Eigenvalues --- 0.15950 0.15971 0.16002 0.16008 0.16032 Eigenvalues --- 0.16045 0.16057 0.16217 0.16318 0.16888 Eigenvalues --- 0.18753 0.18880 0.20022 0.21243 0.21373 Eigenvalues --- 0.21886 0.22377 0.22699 0.23369 0.23514 Eigenvalues --- 0.24032 0.24466 0.24563 0.24789 0.24987 Eigenvalues --- 0.25158 0.25761 0.25941 0.26963 0.27444 Eigenvalues --- 0.27931 0.28497 0.29952 0.30488 0.31000 Eigenvalues --- 0.32746 0.32912 0.33835 0.34455 0.34486 Eigenvalues --- 0.34506 0.34631 0.34767 0.35138 0.35228 Eigenvalues --- 0.35396 0.35429 0.35453 0.35520 0.35598 Eigenvalues --- 0.35732 0.35810 0.36012 0.36098 0.36234 Eigenvalues --- 0.37777 0.41080 0.42013 0.42531 0.42969 Eigenvalues --- 0.43455 0.43631 0.45084 0.45822 0.46232 Eigenvalues --- 0.46334 0.46448 0.47418 0.47738 0.48049 Eigenvalues --- 0.48313 0.49366 0.50340 0.51133 0.52146 Eigenvalues --- 0.53253 0.55033 0.55750 0.57448 0.60979 Eigenvalues --- 0.63656 0.64943 1.27347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.19229143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.12820543D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89637 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81115 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 -0.00000 1.39007 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10212 D12 -3.12183 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11273 -0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00000 -0.00000 -2.08401 D15 -0.02478 -0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04302 0.00000 0.00000 0.00000 0.00000 0.04302 D20 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12417 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13786 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92487 -0.00000 0.00000 -0.00002 -0.00002 -0.92489 D31 1.24385 -0.00000 0.00000 -0.00002 -0.00002 1.24383 D32 -2.99116 -0.00000 0.00000 -0.00002 -0.00002 -2.99118 D33 -2.99538 -0.00000 0.00000 -0.00002 -0.00002 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00002 -0.00002 -0.82667 D35 1.22152 -0.00000 0.00000 -0.00002 -0.00002 1.22150 D36 1.17175 -0.00000 0.00000 -0.00002 -0.00002 1.17173 D37 -2.94271 -0.00000 0.00000 -0.00002 -0.00002 -2.94273 D38 -0.89454 -0.00000 0.00000 -0.00002 -0.00002 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01914 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 -0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 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-2.18631 -0.00000 0.00000 -0.00006 -0.00006 -2.18637 D66 0.92796 -0.00000 0.00000 -0.00006 -0.00006 0.92790 D67 -0.12139 -0.00000 0.00000 -0.00006 -0.00006 -0.12145 D68 2.99288 -0.00000 0.00000 -0.00005 -0.00005 2.99283 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 0.00000 0.00000 -0.00001 -0.00001 -3.12425 D90 0.01753 0.00000 0.00000 -0.00002 -0.00002 0.01752 D91 0.01574 0.00000 0.00000 -0.00002 -0.00002 0.01572 D92 -3.12567 -0.00000 0.00000 -0.00002 -0.00002 -3.12570 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14047 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.097314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699135 2.560518 2 9 0 -3.564206 -1.141171 1.726100 3 9 0 -6.997813 -1.095877 -1.446863 4 8 0 -0.865135 0.299138 -1.248598 5 7 0 -2.138716 2.031011 0.744933 6 7 0 1.551840 -1.018679 0.226071 7 7 0 -1.836936 2.740410 -0.362785 8 7 0 -3.519404 3.728104 0.763342 9 7 0 8.662064 0.908687 -1.677690 10 6 0 -1.555355 -0.206441 -0.134769 11 6 0 -0.883248 -1.559357 0.254228 12 6 0 -1.436245 0.798080 1.034102 13 6 0 -3.029947 -0.451151 -0.476846 14 6 0 -0.800246 -2.502880 -0.946782 15 6 0 0.480494 -1.380374 0.864379 16 6 0 -3.962137 -0.902187 0.458124 17 6 0 -3.507670 -0.230924 -1.770225 18 6 0 2.651613 -0.963603 1.052154 19 6 0 -5.296483 -1.126443 0.164155 20 6 0 -4.838460 -0.441978 -2.116419 21 6 0 -3.143290 2.630346 1.400154 22 6 0 2.402606 -1.301760 2.359318 23 6 0 -5.711741 -0.886730 -1.136815 24 6 0 3.948702 -0.565166 0.487643 25 6 0 -2.694801 3.745805 -0.308671 26 6 0 5.110004 -0.509762 1.272891 27 6 0 4.036747 -0.229610 -0.871152 28 6 0 6.322526 -0.131765 0.722078 29 6 0 5.244395 0.149873 -1.433850 30 6 0 6.396717 0.200932 -0.638285 31 6 0 7.645492 0.591114 -1.211255 32 1 0 -1.524002 -2.012512 1.016867 33 1 0 -0.379432 1.029955 1.189527 34 1 0 -1.852730 0.390267 1.955079 35 1 0 -0.145836 -2.084417 -1.712899 36 1 0 -1.791214 -2.664004 -1.378811 37 1 0 -0.399222 -3.470697 -0.635009 38 1 0 -1.068418 1.252736 -1.303705 39 1 0 -2.801779 0.108860 -2.519671 40 1 0 -5.983360 -1.475517 0.925861 41 1 0 -5.196833 -0.267874 -3.124675 42 1 0 -3.555772 2.243156 2.321537 43 1 0 3.085088 -1.341439 3.196209 44 1 0 -2.716552 4.514528 -1.069052 45 1 0 5.073540 -0.764521 2.326809 46 1 0 3.139941 -0.270942 -1.478787 47 1 0 7.214243 -0.092727 1.338429 48 1 0 5.301379 0.407460 -2.486121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595102 4.267119 6.292464 0.000000 5 N 5.055877 3.613510 6.179985 2.931819 0.000000 6 N 2.560021 5.332824 8.712131 3.122989 4.815603 7 N 5.912162 4.734298 6.521271 2.772881 1.349577 8 N 7.136016 4.963744 6.344693 4.780257 2.187867 9 N 9.345860 12.855714 15.789341 9.556317 11.125896 10 C 3.848747 2.893448 5.668601 1.404503 2.473940 11 C 2.830176 3.086880 6.363680 2.390150 3.835067 12 C 3.653888 2.961043 6.377562 2.405375 1.448173 13 C 5.007997 2.369501 4.135282 2.417632 2.906573 14 C 3.918432 4.078973 6.374917 2.818973 5.020914 15 C 1.746932 4.142388 7.832487 3.015983 4.302566 16 C 5.222128 1.350269 3.589125 3.734636 3.465657 17 C 6.248909 3.613314 3.610235 2.745187 3.649165 18 C 2.535307 6.254769 9.968650 4.388108 5.657680 19 C 6.530304 2.332525 2.343253 4.864668 4.503145 20 C 7.395833 4.108229 2.353443 4.133966 4.646679 21 C 5.937829 3.808904 6.070221 4.200049 1.340778 22 C 1.710429 6.002466 10.143830 5.124263 5.859797 23 C 7.489976 3.587887 1.339347 4.990829 4.982038 24 C 3.975775 7.636055 11.128798 5.189854 6.622914 25 C 7.053685 5.364578 6.576722 4.013808 2.088021 26 C 4.698070 8.708960 12.423358 6.535634 7.699234 27 C 4.973003 8.084006 11.083473 4.944744 6.771889 28 C 6.072586 9.988715 13.530160 7.465367 8.733312 29 C 6.289889 9.446880 12.305435 6.114161 7.924400 30 C 6.761256 10.325286 13.481429 7.288115 8.838331 31 C 8.185532 11.716919 14.742043 8.515716 10.081205 32 H 2.767229 2.329094 6.072297 3.303054 4.099012 33 H 3.256662 3.891591 7.434559 2.591227 2.072404 34 H 3.393015 2.308004 6.344581 3.353684 2.058709 35 H 4.383514 4.939806 6.928028 2.532647 5.191268 36 H 4.786763 3.886257 5.438044 3.107216 5.164709 37 H 3.830570 4.584610 7.059764 3.847756 5.932864 38 H 5.191987 4.597768 6.379201 0.976581 2.438887 39 H 6.457611 4.491152 4.495443 2.324311 3.846032 40 H 6.933704 2.569918 2.608267 5.837285 5.206704 41 H 8.351580 5.192123 2.596954 4.754448 5.441583 42 H 5.843688 3.436319 6.098986 4.874895 2.130430 43 H 2.445227 6.812814 11.103301 6.168636 6.683585 44 H 7.988029 6.365401 7.067431 4.607548 3.129264 45 H 4.428413 8.666797 12.651796 7.013043 7.895186 46 H 4.905289 7.481590 10.171312 4.051989 6.173180 47 H 6.770902 10.836258 14.517117 8.492504 9.609389 48 H 7.114109 9.936784 12.434235 6.290397 8.272282 6 7 8 9 10 6 N 0.000000 7 N 5.095223 0.000000 8 N 6.966930 2.252643 0.000000 9 N 7.608833 10.738398 12.739541 0.000000 10 C 3.231809 2.969042 4.488289 10.393256 0.000000 11 C 2.494549 4.447272 5.930073 10.046717 1.559945 12 C 3.589174 2.425797 3.605261 10.456667 1.545803 13 C 4.670006 3.409156 4.386776 11.831919 1.533402 14 C 3.018401 5.376604 7.010243 10.085055 2.550135 15 C 1.298477 4.884391 6.488909 8.867920 2.553644 16 C 5.520086 4.296380 4.661413 12.931025 2.574526 17 C 5.495853 3.687962 4.700319 12.223327 2.546930 18 C 1.376571 5.989059 7.757382 6.861708 4.436288 19 C 6.849450 5.215236 5.204197 14.225863 3.864169 20 C 6.830503 4.712957 5.236651 13.575011 3.842030 21 C 6.061196 2.196960 1.323656 12.320861 3.595120 22 C 2.314019 6.459312 7.932016 7.769448 4.804753 23 C 7.391514 5.363710 5.451022 14.495598 4.329254 24 C 2.453373 6.717415 8.618630 5.392281 5.550740 25 C 6.404703 1.322755 1.352588 11.785662 4.116895 26 C 3.743710 7.842132 9.627348 4.830638 6.819129 27 C 2.828656 6.601485 8.685073 4.831126 5.640426 28 C 4.877713 8.717978 10.571843 3.509255 7.924693 29 C 4.213765 7.615991 9.717796 3.509376 6.931895 30 C 5.070246 8.620782 10.617671 2.590961 7.978403 31 C 6.464514 9.759909 11.764125 1.162684 9.297876 32 H 3.327741 4.958995 6.082810 10.933891 2.142228 33 H 2.975728 2.731236 4.161858 9.486005 2.159914 34 H 4.070097 3.300896 3.916528 11.136726 2.193617 35 H 2.788818 5.287871 7.162272 9.302635 2.829140 36 H 4.056939 5.499281 6.959491 11.050994 2.764578 37 H 3.249691 6.381142 7.969546 10.117959 3.498893 38 H 3.790157 1.920709 4.050613 9.743742 1.932024 39 H 5.269197 3.536684 4.938835 11.522515 2.709381 40 H 7.581401 6.052064 5.759789 15.064905 4.726809 41 H 7.572040 5.288357 5.822224 13.983815 4.712078 42 H 6.412350 3.226026 2.152757 12.924788 4.004452 43 H 3.358087 7.318077 8.674008 7.740841 5.823860 44 H 7.107242 2.102387 2.149581 11.951796 4.950637 45 H 4.108536 8.202020 9.821751 5.631443 7.093170 46 H 2.446981 5.923091 8.084949 5.650215 4.884296 47 H 5.844445 9.635592 11.407921 3.492276 8.893205 48 H 4.842407 7.804278 9.969549 3.492706 7.274650 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066268 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812287 4.486722 17 C 3.570818 3.635093 1.396262 3.629048 4.916079 18 C 3.672445 4.451340 5.905978 4.275565 2.218719 19 C 4.435333 4.400232 2.450324 4.831656 5.824797 20 C 4.744703 4.799853 2.441106 4.682151 6.169037 21 C 4.896382 2.530849 3.609930 6.111299 5.431826 22 C 3.910831 4.571904 6.187084 4.757232 2.436296 23 C 5.069692 5.082454 2.795945 5.174054 6.526273 24 C 4.938687 5.581640 7.045905 5.325863 3.582591 25 C 5.634122 3.475067 4.213673 6.560686 6.142984 26 C 6.169148 6.679883 8.326093 6.620463 4.728341 27 C 5.219297 5.885557 7.081153 5.345090 4.121076 28 C 7.360711 7.820517 9.434414 7.690329 5.975668 29 C 6.581723 7.151357 8.351158 6.619066 5.506202 30 C 7.542750 8.031734 9.450570 7.694287 6.305570 31 C 8.916926 9.357478 10.751310 8.998513 7.715712 32 H 1.094319 2.812014 2.633799 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149919 2.579705 34 H 2.762938 1.089940 2.829856 4.230700 3.125496 35 H 2.165422 4.185685 3.537441 1.091009 2.744145 36 H 2.170591 4.234877 2.691602 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718735 38 H 3.220142 2.409844 2.726632 3.782059 3.746063 39 H 3.762742 3.868981 2.130448 3.647095 4.943979 40 H 5.144829 5.084999 3.426304 5.605973 6.464847 41 H 5.629559 5.707338 3.426366 5.391516 7.027251 42 H 5.086773 2.870214 3.920042 6.387464 5.616469 43 H 4.944738 5.449284 7.188714 5.797339 3.496120 44 H 6.481062 4.458075 5.010678 7.275383 6.979192 45 H 6.356939 6.818365 8.580512 6.945477 4.859428 46 H 4.566115 5.329062 6.253310 4.559568 3.714018 47 H 8.300353 8.701557 10.409953 8.675429 6.872127 48 H 7.044678 7.611841 8.613095 6.933216 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640657 6.814647 0.000000 19 C 1.384626 2.782738 7.999205 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746561 4.286134 6.827772 4.503043 4.967802 22 C 6.654634 7.289115 1.372965 8.007837 8.555962 23 C 2.367528 2.385209 8.645414 1.386515 1.385659 24 C 7.918069 7.797895 1.469647 9.267854 9.165725 25 C 4.878314 4.314078 7.253586 5.543565 5.039916 26 C 9.117104 9.143447 2.509658 10.483538 10.510183 27 C 8.136429 7.597800 2.481219 9.433205 8.964658 28 C 10.316855 10.141704 3.778426 11.674846 11.520455 29 C 9.457623 8.766802 3.760660 10.737445 10.123248 30 C 10.474962 9.978210 4.270776 11.795624 11.350216 31 C 11.821752 11.197376 5.699034 13.127699 12.559285 32 H 2.736698 3.857056 4.305486 3.967852 4.823866 33 H 4.135685 4.487296 3.630479 5.466153 5.742716 34 H 2.891524 4.123420 4.789294 4.167404 5.117060 35 H 4.546995 3.839356 4.089922 5.565089 4.988101 36 H 3.345331 3.003216 5.342253 4.126954 3.842808 37 H 4.526206 4.631123 4.294139 5.487928 5.574455 38 H 4.015140 2.892895 4.929590 5.068692 4.212573 39 H 3.352001 1.084161 6.606632 3.866839 2.148046 40 H 2.152401 3.866126 8.651056 1.083443 3.410934 41 H 3.842302 2.165449 8.917850 3.400511 1.084124 42 H 3.678400 4.781830 7.101145 4.363321 5.343284 43 H 7.573205 8.328456 2.219827 8.915734 9.582049 44 H 5.764074 4.861772 7.957803 6.324350 5.492397 45 H 9.227913 9.524053 2.744104 10.599313 10.867108 46 H 7.388478 6.654118 2.669065 8.637384 8.005667 47 H 11.240179 11.164330 4.653813 12.608162 12.542950 48 H 9.807981 8.861117 4.628225 11.031387 10.182070 21 22 23 24 25 21 C 0.000000 22 C 6.865743 0.000000 23 C 5.040137 8.845216 0.000000 24 C 7.832006 2.536957 9.801348 0.000000 25 C 2.089372 7.653734 5.590003 7.959568 0.000000 26 C 8.831384 3.022844 11.093194 1.402964 9.029185 27 C 8.055502 3.775694 9.774222 1.402382 7.837988 28 C 9.883861 4.406269 12.200370 2.424425 9.869659 29 C 9.194433 4.956927 11.009074 2.425332 8.787923 30 C 10.053309 5.215039 12.167428 2.801321 9.763732 31 C 11.286086 6.619653 13.438945 4.229598 10.848428 32 H 4.932051 4.210177 4.841786 5.685540 6.023789 33 H 3.200707 3.813797 6.125281 4.665811 3.870578 34 H 2.644133 4.597201 5.107103 6.059936 4.134403 35 H 6.395688 4.867244 5.722380 4.890373 6.516178 36 H 6.130326 5.780783 4.311357 6.390259 6.561046 37 H 6.992462 4.639022 5.928875 5.348542 7.579847 38 H 3.676107 5.656076 5.115235 5.628959 3.138568 39 H 4.673281 7.271864 3.372147 7.420730 4.257621 40 H 5.014884 8.509373 2.162193 9.983317 6.292924 41 H 5.752460 9.428392 2.144692 9.837583 5.504513 42 H 1.081204 6.933263 5.138540 8.219912 3.149161 43 H 7.602209 1.080621 9.816622 2.946991 8.459986 44 H 3.135160 8.472822 6.176516 8.523626 1.081474 45 H 8.938686 2.724622 11.328456 2.165072 9.361406 46 H 7.495650 4.041943 8.879664 2.146511 7.179669 47 H 10.709689 5.065158 13.184777 3.407462 10.753438 48 H 9.558075 5.899373 11.170693 3.408667 8.934469 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137205 8.074162 7.516190 8.389079 33 H 5.701893 5.033443 6.817943 6.267702 7.067133 34 H 7.053729 6.561842 8.284178 7.868406 8.649552 35 H 6.246466 4.652188 7.182038 5.841619 7.013032 36 H 7.700591 6.336334 8.755498 7.577647 8.706231 37 H 6.539020 5.498930 7.627060 6.752562 7.724355 38 H 6.922293 5.333588 7.787598 6.409747 7.568177 39 H 8.795597 7.042558 9.686061 8.119213 9.389377 40 H 11.140729 10.255930 12.380711 11.587606 12.590605 41 H 11.208389 9.504674 12.145438 10.585493 11.866436 42 H 9.152808 8.599662 10.284905 9.794269 10.582214 43 H 2.913953 4.322644 4.250369 5.322035 5.296144 44 H 9.590786 8.255487 10.319938 9.086252 10.091795 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387833 3.255219 0.000000 34 H 10.014101 2.600317 1.779290 0.000000 35 H 8.253176 3.058780 4.263562 4.742532 0.000000 36 H 9.983751 2.497022 4.715382 4.521856 1.776177 37 H 9.030381 2.473889 4.856459 4.871169 1.774211 38 H 8.739480 4.031682 2.596255 3.461022 3.486430 39 H 10.539924 4.317411 4.524857 4.582933 3.537708 40 H 13.949331 4.492496 6.144177 4.647854 6.435099 41 H 13.012469 5.803949 6.595760 6.117195 5.550271 42 H 11.860783 4.892951 3.583634 2.543195 6.828780 43 H 6.630066 5.142332 4.653298 5.377849 5.923701 44 H 11.080855 6.955249 4.765035 5.186625 7.111203 45 H 4.579365 6.841124 5.852218 7.031709 6.730769 46 H 4.595074 5.568996 4.604153 6.095523 3.760297 47 H 2.674790 8.952424 7.677662 9.100744 8.212685 48 H 2.674674 8.044440 6.794815 8.420560 6.039824 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983583 4.817240 0.000000 39 H 3.164108 4.705046 2.406568 0.000000 40 H 4.929311 6.131856 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498848 4.299288 42 H 6.394253 7.166107 4.506688 5.344251 4.655064 43 H 6.816034 5.599320 6.650608 8.332458 9.349289 44 H 7.244552 8.325998 3.662062 4.639125 7.108611 45 H 8.028979 6.785785 7.414419 9.288262 11.167954 46 H 5.482065 4.845211 4.479122 6.044148 9.511465 47 H 9.751570 8.559789 8.797364 10.735282 13.276259 48 H 7.808003 7.138877 6.533522 8.108727 11.938700 41 42 43 44 45 41 H 0.000000 42 H 6.217683 0.000000 43 H 10.473602 7.597065 0.000000 44 H 5.766174 4.166474 9.281370 0.000000 45 H 11.638123 9.138445 2.245580 10.004287 0.000000 46 H 8.497692 8.099119 4.796307 7.574109 4.297091 47 H 13.190329 11.064180 4.696866 11.209079 2.451696 48 H 10.539273 10.243656 6.345035 9.119392 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760697 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626956764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3340. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3340. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000336 -0.000002831 -0.000001875 2 9 0.000000292 -0.000002216 -0.000000739 3 9 -0.000000052 0.000001196 -0.000000218 4 8 -0.000000370 0.000001302 0.000000601 5 7 0.000000182 -0.000001230 0.000002526 6 7 -0.000000000 -0.000000006 -0.000001123 7 7 -0.000000200 0.000000293 0.000003646 8 7 -0.000000161 -0.000001019 0.000004762 9 7 -0.000000254 0.000002533 -0.000000012 10 6 0.000000207 0.000000091 -0.000000092 11 6 0.000000107 -0.000000445 -0.000001495 12 6 -0.000000025 -0.000001205 0.000001237 13 6 -0.000000098 0.000000289 0.000000150 14 6 0.000000020 0.000000890 -0.000002654 15 6 0.000000365 -0.000001032 -0.000001679 16 6 0.000000180 -0.000000779 -0.000000409 17 6 -0.000000295 0.000001763 0.000000217 18 6 0.000000160 -0.000001068 -0.000001417 19 6 0.000000168 -0.000000541 -0.000000435 20 6 -0.000000196 0.000002100 0.000000230 21 6 0.000000013 -0.000001642 0.000003534 22 6 0.000000341 -0.000002732 -0.000001671 23 6 -0.000000223 0.000000930 -0.000000268 24 6 0.000000149 -0.000000325 -0.000001084 25 6 -0.000000404 0.000000090 0.000004808 26 6 0.000000262 -0.000001145 -0.000001173 27 6 -0.000000147 0.000001219 -0.000000734 28 6 0.000000065 -0.000000489 -0.000000876 29 6 -0.000000123 0.000001972 -0.000000333 30 6 -0.000000114 0.000001181 -0.000000576 31 6 -0.000000267 0.000001746 -0.000000150 32 1 0.000000212 -0.000001269 -0.000001978 33 1 0.000000070 -0.000001415 0.000001287 34 1 0.000000204 -0.000002407 0.000000851 35 1 -0.000000069 0.000001977 -0.000002264 36 1 0.000000010 0.000001444 -0.000002694 37 1 0.000000140 0.000000702 -0.000003823 38 1 -0.000000230 0.000001387 0.000001671 39 1 -0.000000292 0.000002690 0.000000602 40 1 0.000000216 -0.000001458 -0.000000773 41 1 -0.000000399 0.000003218 0.000000501 42 1 0.000000133 -0.000002925 0.000003212 43 1 0.000000522 -0.000003495 -0.000001869 44 1 -0.000000444 0.000001003 0.000005664 45 1 0.000000344 -0.000002354 -0.000001454 46 1 -0.000000175 0.000001903 -0.000000567 47 1 0.000000193 -0.000001079 -0.000000960 48 1 -0.000000353 0.000003190 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001529 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 0.000000051 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 120 DE= -4.00D-11 DEPred=-2.10D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 0 Eigenvalues --- 0.00063 0.00172 0.00269 0.00312 0.00487 Eigenvalues --- 0.00543 0.01025 0.01233 0.01456 0.01513 Eigenvalues --- 0.01813 0.01869 0.01922 0.02014 0.02063 Eigenvalues --- 0.02093 0.02138 0.02170 0.02171 0.02183 Eigenvalues --- 0.02193 0.02208 0.02216 0.02231 0.02240 Eigenvalues --- 0.02268 0.02271 0.02281 0.02318 0.02477 Eigenvalues --- 0.02521 0.02907 0.03367 0.03949 0.04701 Eigenvalues --- 0.04891 0.05121 0.05387 0.05600 0.05672 Eigenvalues --- 0.05771 0.05902 0.06139 0.06746 0.07229 Eigenvalues --- 0.07509 0.08453 0.08897 0.09290 0.11941 Eigenvalues --- 0.12412 0.14013 0.14436 0.14981 0.15395 Eigenvalues --- 0.15950 0.15971 0.16001 0.16007 0.16031 Eigenvalues --- 0.16042 0.16056 0.16225 0.16317 0.16875 Eigenvalues --- 0.18742 0.18841 0.19964 0.21261 0.21363 Eigenvalues --- 0.21886 0.22380 0.22692 0.23366 0.23518 Eigenvalues --- 0.24029 0.24444 0.24538 0.24766 0.24987 Eigenvalues --- 0.25157 0.25759 0.25922 0.26936 0.27453 Eigenvalues --- 0.27939 0.28494 0.29936 0.30457 0.30995 Eigenvalues --- 0.32742 0.32888 0.33822 0.34454 0.34485 Eigenvalues --- 0.34506 0.34624 0.34768 0.35133 0.35230 Eigenvalues --- 0.35393 0.35424 0.35454 0.35518 0.35599 Eigenvalues --- 0.35732 0.35802 0.36002 0.36090 0.36200 Eigenvalues --- 0.37778 0.41028 0.41994 0.42530 0.42982 Eigenvalues --- 0.43449 0.43590 0.45115 0.45818 0.46225 Eigenvalues --- 0.46324 0.46444 0.47415 0.47738 0.48027 Eigenvalues --- 0.48287 0.49384 0.50302 0.51097 0.52149 Eigenvalues --- 0.53216 0.55037 0.55737 0.57428 0.60935 Eigenvalues --- 0.63611 0.64945 1.27358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.08019844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24962 0.75038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 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3.14048 D116 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.260060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699177 2.560516 2 9 0 -3.564202 -1.141142 1.726115 3 9 0 -6.997822 -1.095865 -1.446834 4 8 0 -0.865135 0.299110 -1.248615 5 7 0 -2.138691 2.031013 0.744906 6 7 0 1.551833 -1.018683 0.226078 7 7 0 -1.836911 2.740399 -0.362821 8 7 0 -3.519369 3.728115 0.763302 9 7 0 8.662038 0.908760 -1.677670 10 6 0 -1.555351 -0.206452 -0.134776 11 6 0 -0.883253 -1.559369 0.254232 12 6 0 -1.436227 0.798080 1.034083 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800257 -2.502903 -0.946769 15 6 0 0.480490 -1.380390 0.864383 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507675 -0.230942 -1.770223 18 6 0 2.651608 -0.963620 1.052158 19 6 0 -5.296486 -1.126422 0.164176 20 6 0 -4.838467 -0.441991 -2.116408 21 6 0 -3.143259 2.630361 1.400125 22 6 0 2.402606 -1.301800 2.359317 23 6 0 -5.711748 -0.886724 -1.136795 24 6 0 3.948694 -0.565168 0.487650 25 6 0 -2.694770 3.745800 -0.308714 26 6 0 5.110008 -0.509820 1.272885 27 6 0 4.036723 -0.229539 -0.871128 28 6 0 6.322526 -0.131804 0.722074 29 6 0 5.244367 0.149963 -1.433822 30 6 0 6.396700 0.200968 -0.638272 31 6 0 7.645471 0.591169 -1.211238 32 1 0 -1.524010 -2.012513 1.016875 33 1 0 -0.379412 1.029948 1.189500 34 1 0 -1.852710 0.390280 1.955067 35 1 0 -0.145843 -2.084450 -1.712890 36 1 0 -1.791225 -2.664025 -1.378798 37 1 0 -0.399238 -3.470719 -0.634988 38 1 0 -1.068410 1.252709 -1.303730 39 1 0 -2.801783 0.108826 -2.519677 40 1 0 -5.983362 -1.475480 0.925891 41 1 0 -5.196843 -0.267899 -3.124666 42 1 0 -3.555739 2.243184 2.321513 43 1 0 3.085090 -1.341488 3.196206 44 1 0 -2.716520 4.514514 -1.069103 45 1 0 5.073558 -0.764640 2.326788 46 1 0 3.139908 -0.270830 -1.478752 47 1 0 7.214253 -0.092809 1.338414 48 1 0 5.301338 0.407607 -2.486081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055904 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332816 8.712129 3.122984 4.815579 7 N 5.912191 4.734294 6.521273 2.772882 1.349577 8 N 7.136045 4.963736 6.344693 4.780256 2.187867 9 N 9.345860 12.855692 15.789333 9.556296 11.125830 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653913 2.961041 6.377564 2.405375 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918419 4.078983 6.374922 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015988 4.302564 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254761 9.968649 4.388112 5.657667 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937856 3.808897 6.070222 4.200048 1.340778 22 C 1.710429 6.002463 10.143828 5.124278 5.859808 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636043 11.128795 5.189850 6.622884 25 C 7.053715 5.364572 6.576723 4.013807 2.088021 26 C 4.698071 8.708956 12.423360 6.535646 7.699236 27 C 4.973002 8.083981 11.083462 4.944712 6.771810 28 C 6.072588 9.988706 13.530160 7.465371 8.733298 29 C 6.289889 9.446853 12.305423 6.114127 7.924314 30 C 6.761257 10.325268 13.481423 7.288099 8.838277 31 C 8.185532 11.716898 14.742035 8.515697 10.081144 32 H 2.767226 2.329097 6.072291 3.303053 4.099013 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308003 6.344583 3.353684 2.058709 35 H 4.383503 4.939814 6.928037 2.532644 5.191266 36 H 4.786752 3.886272 5.438051 3.107211 5.164711 37 H 3.830547 4.584620 7.059769 3.847754 5.932864 38 H 5.192010 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933701 2.569917 2.608268 5.837285 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843712 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812811 11.103300 6.168653 6.683601 44 H 7.988060 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666802 12.651804 7.013069 7.895224 46 H 4.905287 7.481557 10.171296 4.051933 6.173066 47 H 6.770905 10.836254 14.517121 8.492516 9.609393 48 H 7.114108 9.936750 12.434218 6.290348 8.272167 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608831 10.738327 12.739458 0.000000 10 C 3.231800 2.969042 4.488287 10.393232 0.000000 11 C 2.494550 4.447271 5.930071 10.046716 1.559945 12 C 3.589151 2.425797 3.605261 10.456616 1.545803 13 C 4.670000 3.409157 4.386774 11.831901 1.533403 14 C 3.018411 5.376603 7.010243 10.085073 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296379 4.661408 12.931007 2.574527 17 C 5.495850 3.687967 4.700321 12.223314 2.546930 18 C 1.376571 5.989051 7.757369 6.861708 4.436285 19 C 6.849446 5.215235 5.204193 14.225848 3.864169 20 C 6.830501 4.712962 5.236653 13.575001 3.842030 21 C 6.061171 2.196960 1.323656 12.320787 3.595119 22 C 2.314019 6.459328 7.932030 7.769449 4.804760 23 C 7.391511 5.363712 5.451021 14.495587 4.329254 24 C 2.453373 6.717388 8.618597 5.392281 5.550730 25 C 6.404681 1.322755 1.352588 11.785582 4.116895 26 C 3.743709 7.842139 9.627352 4.830638 6.819132 27 C 2.828655 6.601400 8.684982 4.831126 5.640394 28 C 4.877712 8.717967 10.571828 3.509255 7.924690 29 C 4.213764 7.615898 9.717695 3.509375 6.931862 30 C 5.070245 8.620727 10.617608 2.590961 7.978384 31 C 6.464512 9.759844 11.764050 1.162684 9.297854 32 H 3.327743 4.958996 6.082809 10.933892 2.142228 33 H 2.975698 2.731235 4.161860 9.485946 2.159913 34 H 4.070073 3.300896 3.916529 11.136675 2.193617 35 H 2.788828 5.287869 7.162270 9.302652 2.829140 36 H 4.056947 5.499281 6.959492 11.051011 2.764579 37 H 3.249707 6.381142 7.969545 10.117991 3.498893 38 H 3.790146 1.920709 4.050612 9.743703 1.932024 39 H 5.269195 3.536690 4.938839 11.522503 2.709380 40 H 7.581396 6.052063 5.759782 15.064889 4.726809 41 H 7.572040 5.288363 5.822228 13.983809 4.712078 42 H 6.412325 3.226026 2.152757 12.924714 4.004451 43 H 3.358086 7.318099 8.674028 7.740843 5.823869 44 H 7.107222 2.102387 2.149581 11.951712 4.950636 45 H 4.108536 8.202065 9.821798 5.631443 7.093187 46 H 2.446980 5.922966 8.084821 5.650215 4.884247 47 H 5.844445 9.635603 11.407929 3.492276 8.893209 48 H 4.842406 7.804149 9.969409 3.492706 7.274605 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570816 3.635095 1.396263 3.629049 4.916079 18 C 3.672445 4.451327 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571912 6.187087 4.757225 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581614 7.045898 5.325872 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679882 8.326096 6.620459 4.728341 27 C 5.219296 5.885492 7.081130 5.345117 4.121074 28 C 7.360711 7.820504 9.434413 7.690330 5.975667 29 C 6.581722 7.151290 8.351133 6.619093 5.506201 30 C 7.542749 8.031691 9.450556 7.694301 6.305569 31 C 8.916924 9.357431 10.751294 8.998530 7.715711 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746067 39 H 3.762739 3.868982 2.130448 3.647092 4.943980 40 H 5.144830 5.084999 3.426304 5.605982 6.464844 41 H 5.629556 5.707341 3.426366 5.391516 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616463 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818392 8.580525 6.945461 4.859429 46 H 4.566113 5.328970 6.253275 4.559611 3.714015 47 H 8.300352 8.701558 10.409957 8.675424 6.872127 48 H 7.044677 7.611754 8.613061 6.933253 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286136 6.827757 4.503040 4.967805 22 C 6.654633 7.289119 1.372965 8.007835 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918060 7.797893 1.469647 9.267847 9.165723 25 C 4.878311 4.314081 7.253576 5.543563 5.039919 26 C 9.117103 9.143453 2.509658 10.483537 10.510189 27 C 8.136408 7.597783 2.481219 9.433188 8.964645 28 C 10.316850 10.141706 3.778426 11.674842 11.520458 29 C 9.457600 8.766783 3.760660 10.737426 10.123234 30 C 10.474947 9.978201 4.270776 11.795612 11.350209 31 C 11.821735 11.197365 5.699034 13.127685 12.559277 32 H 2.736696 3.857050 4.305487 3.967849 4.823860 33 H 4.135685 4.487297 3.630463 5.466153 5.742717 34 H 2.891524 4.123423 4.789277 4.167405 5.117063 35 H 4.547002 3.839360 4.089925 5.565098 4.988107 36 H 3.345342 3.003216 5.342256 4.126966 3.842810 37 H 4.526213 4.631122 4.294144 5.487935 5.574456 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781832 7.101128 4.363318 5.343286 43 H 7.573204 8.328462 2.219827 8.915732 9.582052 44 H 5.764071 4.861775 7.957795 6.324347 5.492400 45 H 9.227922 9.524068 2.744105 10.599319 10.867121 46 H 7.388448 6.654089 2.669063 8.637360 8.005645 47 H 11.240179 11.164338 4.653813 12.608163 12.542957 48 H 9.807950 8.861089 4.628225 11.031363 10.182048 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831974 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590004 7.959539 0.000000 26 C 8.831384 3.022846 11.093197 1.402964 9.029193 27 C 8.055418 3.775693 9.774209 1.402382 7.837897 28 C 9.883845 4.406271 12.200370 2.424425 9.869649 29 C 9.194340 4.956927 11.009059 2.425332 8.787822 30 C 10.053250 5.215040 12.167420 2.801321 9.763671 31 C 11.286018 6.619654 13.438936 4.229597 10.848356 32 H 4.932051 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665779 3.870579 34 H 2.644134 4.597202 5.107105 6.059907 4.134403 35 H 6.395686 4.867239 5.722388 4.890382 6.516176 36 H 6.130329 5.780777 4.311365 6.390266 6.561046 37 H 6.992462 4.639009 5.928879 5.348556 7.579846 38 H 3.676106 5.656093 5.115235 5.628948 3.138567 39 H 4.673284 7.271872 3.372147 7.420730 4.257626 40 H 5.014879 8.509368 2.162193 9.983309 6.292920 41 H 5.752465 9.428396 2.144692 9.837583 5.504519 42 H 1.081204 6.933269 5.138540 8.219879 3.149161 43 H 7.602225 1.080621 9.816622 2.946992 8.460009 44 H 3.135160 8.472841 6.176516 8.523599 1.081474 45 H 8.938725 2.724625 11.328465 2.165072 9.361456 46 H 7.495534 4.041941 8.879643 2.146511 7.179538 47 H 10.709693 5.065160 13.184781 3.407462 10.753450 48 H 9.557952 5.899373 11.170672 3.408667 8.934327 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701892 5.033363 6.817927 6.267622 7.067082 34 H 7.053722 6.561781 8.284161 7.868343 8.649509 35 H 6.246462 4.652217 7.182038 5.841647 7.013046 36 H 7.700587 6.336358 8.755499 7.577672 8.706244 37 H 6.539014 5.498978 7.627062 6.752610 7.724381 38 H 6.922305 5.333534 7.787598 6.409690 7.568148 39 H 8.795607 7.042540 9.686066 8.119194 9.389370 40 H 11.140726 10.255913 12.380706 11.587588 12.590592 41 H 11.208397 9.504664 12.145443 10.585482 11.866433 42 H 9.152804 8.599581 10.284886 9.794181 10.582155 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590797 8.255394 10.319929 9.086146 10.091733 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387777 3.255223 0.000000 34 H 10.014054 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983767 2.497022 4.715380 4.521860 1.776177 37 H 9.030412 2.473890 4.856455 4.871169 1.774211 38 H 8.739445 4.031682 2.596254 3.461022 3.486427 39 H 10.539914 4.317404 4.524858 4.582934 3.537708 40 H 13.949316 4.492494 6.144177 4.647854 6.435109 41 H 13.012464 5.803942 6.595762 6.117198 5.550276 42 H 11.860716 4.892950 3.583636 2.543196 6.828778 43 H 6.630068 5.142331 4.653316 5.377854 5.923694 44 H 11.080780 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852251 7.031728 6.730754 46 H 4.595074 5.568998 4.604042 6.095442 3.760345 47 H 2.674790 8.952424 7.677663 9.100739 8.212680 48 H 2.674674 8.044442 6.794712 8.420480 6.039864 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817238 0.000000 39 H 3.164101 4.705042 2.406570 0.000000 40 H 4.929325 6.131865 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394257 7.166107 4.506688 5.344254 4.655059 43 H 6.816027 5.599305 6.650628 8.332467 9.349284 44 H 7.244551 8.325996 3.662061 4.639130 7.108607 45 H 8.028965 6.785755 7.414454 9.288281 11.167957 46 H 5.482102 4.845284 4.479033 6.044118 9.511442 47 H 9.751565 8.559780 8.797378 10.735293 13.276257 48 H 7.808037 7.138944 6.533440 8.108697 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597076 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638137 9.138479 2.245584 10.004342 0.000000 46 H 8.497673 8.099010 4.796306 7.573974 4.297090 47 H 13.190339 11.064180 4.696869 11.209095 2.451696 48 H 10.539255 10.243540 6.345035 9.119241 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635111292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2824 2644. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000390 -0.000002921 -0.000001918 2 9 0.000000325 -0.000002239 -0.000000652 3 9 -0.000000065 0.000001194 -0.000000213 4 8 -0.000000243 0.000001313 0.000000544 5 7 -0.000000078 -0.000001042 0.000002768 6 7 0.000000080 -0.000000141 -0.000001224 7 7 -0.000000157 0.000000291 0.000003450 8 7 -0.000000161 -0.000001201 0.000004932 9 7 -0.000000282 0.000002459 0.000000005 10 6 0.000000032 0.000000005 0.000000124 11 6 0.000000109 -0.000000358 -0.000001601 12 6 0.000000079 -0.000001318 0.000001209 13 6 -0.000000009 0.000000342 -0.000000033 14 6 0.000000047 0.000000986 -0.000002656 15 6 0.000000247 -0.000000987 -0.000001543 16 6 0.000000074 -0.000000789 -0.000000492 17 6 -0.000000225 0.000001780 0.000000309 18 6 0.000000180 -0.000001089 -0.000001409 19 6 0.000000113 -0.000000551 -0.000000466 20 6 -0.000000243 0.000002092 0.000000249 21 6 0.000000001 -0.000001753 0.000003525 22 6 0.000000380 -0.000002563 -0.000001688 23 6 -0.000000163 0.000000913 -0.000000193 24 6 0.000000133 -0.000000321 -0.000001069 25 6 -0.000000300 0.000000183 0.000004728 26 6 0.000000144 -0.000001145 -0.000001147 27 6 -0.000000104 0.000001224 -0.000000717 28 6 0.000000112 -0.000000439 -0.000000854 29 6 -0.000000243 0.000001927 -0.000000397 30 6 -0.000000106 0.000001131 -0.000000509 31 6 -0.000000165 0.000001859 -0.000000215 32 1 0.000000255 -0.000001286 -0.000001988 33 1 0.000000065 -0.000001400 0.000001329 34 1 0.000000225 -0.000002378 0.000000807 35 1 -0.000000097 0.000001939 -0.000002252 36 1 -0.000000004 0.000001448 -0.000002702 37 1 0.000000131 0.000000687 -0.000003818 38 1 -0.000000248 0.000001420 0.000001678 39 1 -0.000000332 0.000002691 0.000000605 40 1 0.000000219 -0.000001468 -0.000000799 41 1 -0.000000401 0.000003228 0.000000481 42 1 0.000000169 -0.000002893 0.000003114 43 1 0.000000515 -0.000003484 -0.000001827 44 1 -0.000000434 0.000001038 0.000005625 45 1 0.000000362 -0.000002344 -0.000001439 46 1 -0.000000169 0.000001869 -0.000000594 47 1 0.000000190 -0.000001075 -0.000000941 48 1 -0.000000351 0.000003164 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 121 DE= 4.41D-11 DEPred=-3.26D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 -1 Eigenvalues --- 0.00062 0.00158 0.00275 0.00303 0.00486 Eigenvalues --- 0.00543 0.01023 0.01229 0.01462 0.01520 Eigenvalues --- 0.01815 0.01876 0.01928 0.02015 0.02066 Eigenvalues --- 0.02094 0.02138 0.02170 0.02172 0.02184 Eigenvalues --- 0.02194 0.02208 0.02218 0.02231 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02317 0.02477 Eigenvalues --- 0.02521 0.02907 0.03373 0.03952 0.04614 Eigenvalues --- 0.04880 0.05121 0.05394 0.05600 0.05672 Eigenvalues --- 0.05774 0.05898 0.06117 0.06779 0.07224 Eigenvalues --- 0.07528 0.08451 0.08870 0.09288 0.11897 Eigenvalues --- 0.12395 0.14018 0.14434 0.15035 0.15386 Eigenvalues --- 0.15949 0.15969 0.16001 0.16007 0.16030 Eigenvalues --- 0.16041 0.16056 0.16212 0.16314 0.16887 Eigenvalues --- 0.18728 0.18873 0.20056 0.21231 0.21392 Eigenvalues --- 0.21883 0.22377 0.22691 0.23361 0.23511 Eigenvalues --- 0.24034 0.24438 0.24555 0.24772 0.24988 Eigenvalues --- 0.25158 0.25764 0.25920 0.26967 0.27428 Eigenvalues --- 0.27896 0.28487 0.29948 0.30452 0.30960 Eigenvalues --- 0.32732 0.32906 0.33842 0.34454 0.34485 Eigenvalues --- 0.34506 0.34623 0.34767 0.35130 0.35228 Eigenvalues --- 0.35393 0.35424 0.35453 0.35518 0.35598 Eigenvalues --- 0.35728 0.35807 0.35999 0.36087 0.36215 Eigenvalues --- 0.37763 0.41034 0.41999 0.42529 0.42977 Eigenvalues --- 0.43441 0.43580 0.45060 0.45827 0.46176 Eigenvalues --- 0.46325 0.46440 0.47414 0.47736 0.48012 Eigenvalues --- 0.48303 0.49359 0.50331 0.51057 0.52115 Eigenvalues --- 0.53216 0.55042 0.55710 0.57431 0.60910 Eigenvalues --- 0.63620 0.64936 1.27370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.50975455D-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: 0.65566 0.34434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 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D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.335811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699203 2.560506 2 9 0 -3.564198 -1.141139 1.726117 3 9 0 -6.997828 -1.095853 -1.446820 4 8 0 -0.865138 0.299103 -1.248623 5 7 0 -2.138681 2.031011 0.744903 6 7 0 1.551830 -1.018684 0.226075 7 7 0 -1.836903 2.740396 -0.362825 8 7 0 -3.519352 3.728118 0.763305 9 7 0 8.662034 0.908783 -1.677658 10 6 0 -1.555351 -0.206456 -0.134781 11 6 0 -0.883255 -1.559375 0.254225 12 6 0 -1.436220 0.798076 1.034078 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502908 -0.946778 15 6 0 0.480488 -1.380399 0.864377 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507680 -0.230941 -1.770221 18 6 0 2.651606 -0.963628 1.052155 19 6 0 -5.296487 -1.126414 0.164185 20 6 0 -4.838474 -0.441986 -2.116402 21 6 0 -3.143244 2.630363 1.400126 22 6 0 2.402605 -1.301822 2.359311 23 6 0 -5.711753 -0.886715 -1.136785 24 6 0 3.948691 -0.565169 0.487650 25 6 0 -2.694758 3.745800 -0.308715 26 6 0 5.109999 -0.509793 1.272893 27 6 0 4.036726 -0.229561 -0.871133 28 6 0 6.322515 -0.131772 0.722086 29 6 0 5.244369 0.149947 -1.433824 30 6 0 6.396696 0.200979 -0.638266 31 6 0 7.645466 0.591187 -1.211228 32 1 0 -1.524013 -2.012519 1.016867 33 1 0 -0.379403 1.029940 1.189491 34 1 0 -1.852701 0.390277 1.955063 35 1 0 -0.145845 -2.084455 -1.712897 36 1 0 -1.791229 -2.664026 -1.378808 37 1 0 -0.399245 -3.470725 -0.634998 38 1 0 -1.068409 1.252704 -1.303737 39 1 0 -2.801790 0.108825 -2.519677 40 1 0 -5.983362 -1.475469 0.925902 41 1 0 -5.196853 -0.267893 -3.124658 42 1 0 -3.555722 2.243187 2.321516 43 1 0 3.085090 -1.341520 3.196198 44 1 0 -2.716508 4.514515 -1.069103 45 1 0 5.073542 -0.764594 2.326801 46 1 0 3.139916 -0.270871 -1.478762 47 1 0 7.214237 -0.092756 1.338432 48 1 0 5.301345 0.407575 -2.486086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595128 4.267119 6.292462 0.000000 5 N 5.055913 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332811 8.712129 3.122984 4.815568 7 N 5.912201 4.734294 6.521273 2.772882 1.349577 8 N 7.136054 4.963736 6.344694 4.780256 2.187867 9 N 9.345860 12.855684 15.789336 9.556295 11.125809 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906574 14 C 3.918415 4.078987 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254755 9.968648 4.388115 5.657660 19 C 6.530300 2.332526 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646683 21 C 5.937864 3.808897 6.070223 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124284 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636036 11.128795 5.189851 6.622871 25 C 7.053725 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708943 12.423356 6.535641 7.699209 27 C 4.973003 8.083980 11.083468 4.944720 6.771810 28 C 6.072588 9.988694 13.530158 7.465367 8.733269 29 C 6.289889 9.446851 12.305430 6.114133 7.924310 30 C 6.761257 10.325260 13.481425 7.288099 8.838260 31 C 8.185532 11.716891 14.742038 8.515697 10.081125 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256708 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939818 6.928045 2.532643 5.191265 36 H 4.786748 3.886279 5.438058 3.107206 5.164712 37 H 3.830539 4.584623 7.059772 3.847753 5.932864 38 H 5.192019 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441588 42 H 5.843717 3.436311 6.098987 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168661 6.683606 44 H 7.988071 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666785 12.651796 7.013061 7.895187 46 H 4.905287 7.481561 10.171306 4.051948 6.173081 47 H 6.770904 10.836239 14.517116 8.492509 9.609357 48 H 7.114108 9.936751 12.434229 6.290357 8.272171 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608832 10.738308 12.739432 0.000000 10 C 3.231796 2.969042 4.488288 10.393227 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589141 2.425797 3.605261 10.456600 1.545803 13 C 4.669998 3.409158 4.386776 11.831900 1.533403 14 C 3.018415 5.376603 7.010244 10.085079 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661409 12.931003 2.574527 17 C 5.495851 3.687968 4.700323 12.223316 2.546930 18 C 1.376571 5.989046 7.757360 6.861708 4.436284 19 C 6.849444 5.215235 5.204193 14.225847 3.864169 20 C 6.830502 4.712962 5.236655 13.575005 3.842029 21 C 6.061160 2.196960 1.323656 12.320762 3.595120 22 C 2.314019 6.459332 7.932030 7.769449 4.804762 23 C 7.391511 5.363713 5.451022 14.495589 4.329254 24 C 2.453373 6.717377 8.618583 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785559 4.116895 26 C 3.743709 7.842113 9.627319 4.830638 6.819123 27 C 2.828655 6.601404 8.684983 4.831126 5.640396 28 C 4.877712 8.717940 10.571793 3.509255 7.924681 29 C 4.213764 7.615896 9.717690 3.509375 6.931863 30 C 5.070245 8.620711 10.617586 2.590961 7.978380 31 C 6.464513 9.759826 11.764026 1.162684 9.297850 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975684 2.731235 4.161860 9.485927 2.159913 34 H 4.070062 3.300896 3.916529 11.136658 2.193617 35 H 2.788831 5.287868 7.162271 9.302658 2.829140 36 H 4.056949 5.499280 6.959494 11.051017 2.764578 37 H 3.249714 6.381141 7.969546 10.118004 3.498893 38 H 3.790143 1.920710 4.050612 9.743696 1.932024 39 H 5.269197 3.536691 4.938841 11.522508 2.709380 40 H 7.581393 6.052062 5.759783 15.064886 4.726809 41 H 7.572042 5.288364 5.822230 13.983816 4.712078 42 H 6.412314 3.226026 2.152757 12.924689 4.004452 43 H 3.358086 7.318107 8.674033 7.740842 5.823872 44 H 7.107214 2.102387 2.149581 11.951688 4.950637 45 H 4.108536 8.202030 9.821752 5.631443 7.093175 46 H 2.446979 5.922986 8.084839 5.650215 4.884256 47 H 5.844445 9.635567 11.407883 3.492276 8.893198 48 H 4.842406 7.804157 9.969416 3.492706 7.274610 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400231 2.450323 4.831669 5.824793 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609930 6.111301 5.431820 22 C 3.910831 4.571913 6.187087 4.757223 2.436296 23 C 5.069692 5.082455 2.795945 5.174064 6.526271 24 C 4.938687 5.581602 7.045897 5.325876 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679860 8.326089 6.620468 4.728341 27 C 5.219296 5.885491 7.081135 5.345116 4.121074 28 C 7.360711 7.820481 9.434406 7.690340 5.975667 29 C 6.581723 7.151285 8.351137 6.619094 5.506201 30 C 7.542750 8.031677 9.450554 7.694307 6.305570 31 C 8.916925 9.357416 10.751293 8.998536 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165421 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943982 40 H 5.144830 5.084998 3.426304 5.605988 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920042 6.387467 5.616460 43 H 4.944737 5.449300 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818363 8.580515 6.945474 4.859429 46 H 4.566113 5.328980 6.253285 4.559603 3.714015 47 H 8.300353 8.701530 10.409948 8.675436 6.872128 48 H 7.044677 7.611756 8.613068 6.933251 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286138 6.827748 4.503041 4.967806 22 C 6.654630 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797894 1.469648 9.267844 9.165725 25 C 4.878311 4.314083 7.253570 5.543563 5.039920 26 C 9.117094 9.143450 2.509658 10.483530 10.510186 27 C 8.136410 7.597791 2.481219 9.433191 8.964652 28 C 10.316842 10.141704 3.778426 11.674835 11.520457 29 C 9.457601 8.766790 3.760660 10.737429 10.123242 30 C 10.474943 9.978203 4.270776 11.795610 11.350213 31 C 11.821731 11.197367 5.699034 13.127683 12.559281 32 H 2.736694 3.857047 4.305487 3.967846 4.823857 33 H 4.135685 4.487296 3.630454 5.466153 5.742717 34 H 2.891524 4.123422 4.789267 4.167404 5.117063 35 H 4.547008 3.839366 4.089926 5.565105 4.988114 36 H 3.345349 3.003216 5.342257 4.126974 3.842813 37 H 4.526216 4.631123 4.294148 5.487939 5.574458 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781834 7.101117 4.363319 5.343288 43 H 7.573201 8.328464 2.219827 8.915728 9.582053 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227909 9.524061 2.744105 10.599308 10.867115 46 H 7.388455 6.654101 2.669063 8.637367 8.005658 47 H 11.240168 11.164333 4.653813 12.608153 12.542954 48 H 9.807955 8.861100 4.628225 11.031369 10.182060 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831959 2.536957 9.801345 0.000000 25 C 2.089372 7.653754 5.590004 7.959527 0.000000 26 C 8.831352 3.022845 11.093193 1.402964 9.029163 27 C 8.055417 3.775694 9.774214 1.402382 7.837901 28 C 9.883811 4.406271 12.200367 2.424425 9.869617 29 C 9.194335 4.956927 11.009065 2.425332 8.787820 30 C 10.053228 5.215040 12.167421 2.801321 9.763652 31 C 11.285995 6.619654 13.438938 4.229598 10.848334 32 H 4.932053 4.210175 4.841778 5.685542 6.023790 33 H 3.200708 3.813812 6.125282 4.665764 3.870579 34 H 2.644134 4.597199 5.107105 6.059894 4.134403 35 H 6.395687 4.867236 5.722396 4.890385 6.516176 36 H 6.130332 5.780776 4.311371 6.390269 6.561046 37 H 6.992463 4.639007 5.928882 5.348564 7.579847 38 H 3.676107 5.656099 5.115235 5.628945 3.138568 39 H 4.673286 7.271875 3.372147 7.420733 4.257628 40 H 5.014879 8.509362 2.162193 9.983305 6.292920 41 H 5.752466 9.428398 2.144692 9.837587 5.504520 42 H 1.081204 6.933266 5.138541 8.219862 3.149161 43 H 7.602228 1.080621 9.816620 2.946992 8.460017 44 H 3.135160 8.472845 6.176516 8.523588 1.081474 45 H 8.938682 2.724624 11.328457 2.165072 9.361415 46 H 7.495549 4.041942 8.879654 2.146510 7.179560 47 H 10.709650 5.065160 13.184775 3.407462 10.753409 48 H 9.557955 5.899373 11.170682 3.408667 8.934336 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701866 5.033360 6.817900 6.267614 7.067064 34 H 7.053698 6.561778 8.284137 7.868336 8.649493 35 H 6.246470 4.652215 7.182047 5.841648 7.013051 36 H 7.700596 6.336357 8.755507 7.577672 8.706249 37 H 6.539031 5.498977 7.627079 6.752612 7.724392 38 H 6.922293 5.333541 7.787586 6.409693 7.568142 39 H 8.795605 7.042550 9.686065 8.119202 9.389374 40 H 11.140717 10.255915 12.380698 11.587589 12.590589 41 H 11.208397 9.504674 12.145444 10.585492 11.866439 42 H 9.152771 8.599579 10.284852 9.794174 10.582133 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590768 8.255399 10.319898 9.086146 10.091715 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387758 3.255225 0.000000 34 H 10.014037 2.600322 1.779291 0.000000 35 H 8.253197 3.058780 4.263550 4.742529 0.000000 36 H 9.983772 2.497023 4.715378 4.521862 1.776177 37 H 9.030423 2.473889 4.856454 4.871169 1.774211 38 H 8.739439 4.031682 2.596254 3.461022 3.486425 39 H 10.539918 4.317401 4.524857 4.582934 3.537712 40 H 13.949313 4.492492 6.144177 4.647854 6.435116 41 H 13.012471 5.803939 6.595762 6.117198 5.550283 42 H 11.860691 4.892952 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653323 5.377854 5.923691 44 H 11.080759 6.955249 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852217 7.031697 6.730765 46 H 4.595074 5.568998 4.604052 6.095448 3.760336 47 H 2.674790 8.952425 7.677631 9.100710 8.212691 48 H 2.674674 8.044443 6.794712 8.420479 6.039861 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164098 4.705042 2.406570 0.000000 40 H 4.929334 6.131869 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394261 7.166109 4.506689 5.344256 4.655060 43 H 6.816024 5.599300 6.650637 8.332471 9.349278 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028976 6.785779 7.414436 9.288276 11.167945 46 H 5.482095 4.845272 4.479053 6.044132 9.511449 47 H 9.751576 8.559802 8.797361 10.735289 13.276246 48 H 7.808035 7.138940 6.533449 8.108710 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473609 7.597077 0.000000 44 H 5.766180 4.166474 9.281405 0.000000 45 H 11.638133 9.138434 2.245582 10.004301 0.000000 46 H 8.497688 8.099022 4.796306 7.573997 4.297090 47 H 13.190338 11.064136 4.696868 11.209053 2.451696 48 H 10.539269 10.243541 6.345035 9.119252 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636408396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1443 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000481 -0.000002907 -0.000001965 2 9 0.000000282 -0.000002222 -0.000000777 3 9 -0.000000162 0.000001181 -0.000000238 4 8 -0.000000121 0.000001386 0.000000583 5 7 -0.000000024 -0.000000927 0.000002650 6 7 0.000000134 -0.000000244 -0.000001295 7 7 -0.000000293 0.000000281 0.000003508 8 7 -0.000000160 -0.000001057 0.000004800 9 7 -0.000000333 0.000002431 0.000000040 10 6 -0.000000049 0.000000042 0.000000057 11 6 0.000000136 -0.000000361 -0.000001552 12 6 0.000000099 -0.000001287 0.000001216 13 6 -0.000000036 0.000000327 -0.000000008 14 6 0.000000031 0.000001038 -0.000002653 15 6 0.000000145 -0.000000970 -0.000001501 16 6 0.000000122 -0.000000817 -0.000000341 17 6 -0.000000219 0.000001791 0.000000295 18 6 0.000000224 -0.000001026 -0.000001315 19 6 0.000000062 -0.000000554 -0.000000500 20 6 -0.000000268 0.000002092 0.000000229 21 6 0.000000016 -0.000001923 0.000003574 22 6 0.000000395 -0.000002547 -0.000001718 23 6 -0.000000047 0.000000910 -0.000000134 24 6 0.000000079 -0.000000328 -0.000001040 25 6 -0.000000207 0.000000105 0.000004744 26 6 0.000000169 -0.000001171 -0.000001157 27 6 -0.000000128 0.000001228 -0.000000602 28 6 0.000000079 -0.000000486 -0.000000728 29 6 -0.000000319 0.000001977 -0.000000516 30 6 -0.000000195 0.000001076 -0.000000440 31 6 0.000000059 0.000001956 -0.000000355 32 1 0.000000268 -0.000001284 -0.000002005 33 1 0.000000095 -0.000001413 0.000001354 34 1 0.000000230 -0.000002387 0.000000795 35 1 -0.000000099 0.000001920 -0.000002264 36 1 -0.000000024 0.000001439 -0.000002717 37 1 0.000000139 0.000000677 -0.000003814 38 1 -0.000000267 0.000001395 0.000001690 39 1 -0.000000358 0.000002682 0.000000597 40 1 0.000000210 -0.000001469 -0.000000796 41 1 -0.000000391 0.000003225 0.000000488 42 1 0.000000140 -0.000002929 0.000003178 43 1 0.000000495 -0.000003474 -0.000001833 44 1 -0.000000434 0.000001031 0.000005641 45 1 0.000000355 -0.000002381 -0.000001450 46 1 -0.000000172 0.000001894 -0.000000631 47 1 0.000000203 -0.000001110 -0.000000952 48 1 -0.000000341 0.000003190 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000033 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 24 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 122 DE= -1.59D-11 DEPred=-4.34D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 0 Eigenvalues --- 0.00062 0.00166 0.00275 0.00307 0.00484 Eigenvalues --- 0.00543 0.01022 0.01235 0.01457 0.01517 Eigenvalues --- 0.01816 0.01878 0.01919 0.02015 0.02068 Eigenvalues --- 0.02096 0.02139 0.02171 0.02171 0.02182 Eigenvalues --- 0.02194 0.02208 0.02216 0.02232 0.02240 Eigenvalues --- 0.02268 0.02271 0.02280 0.02317 0.02477 Eigenvalues --- 0.02521 0.02903 0.03367 0.03945 0.04669 Eigenvalues --- 0.04879 0.05122 0.05397 0.05600 0.05671 Eigenvalues --- 0.05764 0.05912 0.06115 0.06774 0.07220 Eigenvalues --- 0.07537 0.08449 0.08848 0.09290 0.11983 Eigenvalues --- 0.12392 0.14066 0.14448 0.15003 0.15398 Eigenvalues --- 0.15950 0.15976 0.16002 0.16007 0.16033 Eigenvalues --- 0.16041 0.16054 0.16228 0.16320 0.16893 Eigenvalues --- 0.18754 0.18825 0.19985 0.21263 0.21366 Eigenvalues --- 0.21901 0.22378 0.22712 0.23368 0.23518 Eigenvalues --- 0.24028 0.24465 0.24545 0.24795 0.24988 Eigenvalues --- 0.25158 0.25763 0.25918 0.26971 0.27444 Eigenvalues --- 0.27919 0.28468 0.29923 0.30471 0.30983 Eigenvalues --- 0.32723 0.32925 0.33820 0.34454 0.34485 Eigenvalues --- 0.34510 0.34622 0.34767 0.35126 0.35243 Eigenvalues --- 0.35402 0.35434 0.35458 0.35520 0.35599 Eigenvalues --- 0.35731 0.35809 0.36014 0.36078 0.36215 Eigenvalues --- 0.37763 0.41089 0.42009 0.42528 0.42966 Eigenvalues --- 0.43455 0.43561 0.45217 0.45825 0.46226 Eigenvalues --- 0.46329 0.46469 0.47414 0.47740 0.48011 Eigenvalues --- 0.48312 0.49400 0.50278 0.51190 0.52128 Eigenvalues --- 0.53193 0.55053 0.55741 0.57465 0.61073 Eigenvalues --- 0.63557 0.64976 1.27392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.71948294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42384 0.57616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 -0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 0.00000 -0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 -0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 -0.00000 0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10211 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 -0.00000 0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 0.00000 0.04303 D20 -0.00817 0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13978 0.00000 -0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 0.00000 0.00002 0.00000 0.00002 -3.12422 D90 0.01753 0.00000 0.00002 0.00000 0.00002 0.01755 D91 0.01573 0.00000 0.00002 0.00000 0.00002 0.01575 D92 -3.12568 0.00000 0.00002 0.00000 0.00002 -3.12566 D93 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-5.773662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699174 2.560515 2 9 0 -3.564202 -1.141146 1.726113 3 9 0 -6.997821 -1.095866 -1.446837 4 8 0 -0.865136 0.299113 -1.248614 5 7 0 -2.138694 2.031013 0.744909 6 7 0 1.551834 -1.018682 0.226076 7 7 0 -1.836914 2.740400 -0.362816 8 7 0 -3.519372 3.728113 0.763309 9 7 0 8.662042 0.908751 -1.677672 10 6 0 -1.555352 -0.206451 -0.134776 11 6 0 -0.883252 -1.559368 0.254230 12 6 0 -1.436229 0.798080 1.034085 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800255 -2.502900 -0.946773 15 6 0 0.480490 -1.380388 0.864381 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507675 -0.230939 -1.770223 18 6 0 2.651609 -0.963618 1.052157 19 6 0 -5.296485 -1.126424 0.164174 20 6 0 -4.838467 -0.441988 -2.116409 21 6 0 -3.143262 2.630359 1.400129 22 6 0 2.402606 -1.301797 2.359317 23 6 0 -5.711748 -0.886724 -1.136796 24 6 0 3.948695 -0.565168 0.487649 25 6 0 -2.694774 3.745801 -0.308708 26 6 0 5.110006 -0.509807 1.272887 27 6 0 4.036727 -0.229553 -0.871133 28 6 0 6.322524 -0.131794 0.722077 29 6 0 5.244372 0.149946 -1.433827 30 6 0 6.396702 0.200964 -0.638273 31 6 0 7.645474 0.591163 -1.211239 32 1 0 -1.524010 -2.012514 1.016872 33 1 0 -0.379414 1.029948 1.189502 34 1 0 -1.852712 0.390278 1.955068 35 1 0 -0.145842 -2.084445 -1.712892 36 1 0 -1.791224 -2.664022 -1.378802 37 1 0 -0.399236 -3.470717 -0.634993 38 1 0 -1.068411 1.252713 -1.303728 39 1 0 -2.801784 0.108832 -2.519676 40 1 0 -5.983361 -1.475485 0.925888 41 1 0 -5.196843 -0.267894 -3.124666 42 1 0 -3.555742 2.243180 2.321517 43 1 0 3.085090 -1.341485 3.196206 44 1 0 -2.716523 4.514517 -1.069095 45 1 0 5.073553 -0.764615 2.326793 46 1 0 3.139914 -0.270853 -1.478759 47 1 0 7.214249 -0.092789 1.338419 48 1 0 5.301345 0.407580 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595119 4.267119 6.292463 0.000000 5 N 5.055901 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332816 8.712129 3.122985 4.815581 7 N 5.912188 4.734295 6.521273 2.772882 1.349577 8 N 7.136042 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855694 15.789335 9.556300 11.125838 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653910 2.961042 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374922 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015988 4.302564 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254761 9.968649 4.388112 5.657668 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808898 6.070222 4.200048 1.340778 22 C 1.710429 6.002462 10.143828 5.124277 5.859806 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636043 11.128795 5.189851 6.622887 25 C 7.053711 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708955 12.423359 6.535644 7.699232 27 C 4.973003 8.083985 11.083465 4.944718 6.771822 28 C 6.072587 9.988705 13.530160 7.465370 8.733296 29 C 6.289889 9.446857 12.305426 6.114134 7.924327 30 C 6.761257 10.325269 13.481424 7.288102 8.838283 31 C 8.185532 11.716900 14.742037 8.515701 10.081151 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344583 3.353684 2.058709 35 H 4.383504 4.939813 6.928037 2.532644 5.191266 36 H 4.786753 3.886271 5.438051 3.107211 5.164711 37 H 3.830549 4.584619 7.059769 3.847754 5.932864 38 H 5.192008 4.597767 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933701 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436312 6.098985 4.874894 2.130430 43 H 2.445228 6.812810 11.103299 6.168652 6.683600 44 H 7.988057 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666798 12.651801 7.013064 7.895213 46 H 4.905287 7.481563 10.171300 4.051944 6.173085 47 H 6.770904 10.836253 14.517120 8.492514 9.609388 48 H 7.114108 9.936756 12.434222 6.290357 8.272186 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966908 2.252643 0.000000 9 N 7.608832 10.738336 12.739468 0.000000 10 C 3.231801 2.969042 4.488288 10.393235 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589153 2.425797 3.605261 10.456622 1.545803 13 C 4.670000 3.409157 4.386775 11.831904 1.533403 14 C 3.018410 5.376604 7.010243 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661409 12.931009 2.574527 17 C 5.495851 3.687966 4.700321 12.223317 2.546930 18 C 1.376571 5.989051 7.757370 6.861708 4.436286 19 C 6.849446 5.215236 5.204193 14.225851 3.864169 20 C 6.830501 4.712962 5.236653 13.575004 3.842030 21 C 6.061173 2.196960 1.323656 12.320795 3.595119 22 C 2.314019 6.459326 7.932028 7.769449 4.804759 23 C 7.391512 5.363713 5.451021 14.495589 4.329254 24 C 2.453373 6.717391 8.618601 5.392281 5.550731 25 C 6.404683 1.322755 1.352588 11.785592 4.116895 26 C 3.743709 7.842134 9.627347 4.830638 6.819130 27 C 2.828655 6.601414 8.684997 4.831126 5.640399 28 C 4.877712 8.717965 10.571826 3.509255 7.924689 29 C 4.213764 7.615912 9.717710 3.509376 6.931868 30 C 5.070245 8.620733 10.617615 2.590961 7.978387 31 C 6.464513 9.759852 11.764059 1.162684 9.297857 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975700 2.731235 4.161859 9.485953 2.159913 34 H 4.070075 3.300896 3.916529 11.136681 2.193617 35 H 2.788827 5.287869 7.162270 9.302650 2.829140 36 H 4.056946 5.499282 6.959492 11.051009 2.764578 37 H 3.249705 6.381142 7.969545 10.117988 3.498893 38 H 3.790147 1.920710 4.050612 9.743709 1.932024 39 H 5.269196 3.536689 4.938838 11.522506 2.709380 40 H 7.581396 6.052064 5.759784 15.064891 4.726809 41 H 7.572040 5.288362 5.822227 13.983812 4.712078 42 H 6.412328 3.226026 2.152757 12.924723 4.004451 43 H 3.358086 7.318097 8.674026 7.740842 5.823868 44 H 7.107224 2.102387 2.149581 11.951722 4.950637 45 H 4.108536 8.202053 9.821785 5.631443 7.093183 46 H 2.446980 5.922988 8.084843 5.650215 4.884256 47 H 5.844445 9.635596 11.407922 3.492276 8.893207 48 H 4.842406 7.804170 9.969432 3.492706 7.274613 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570816 3.635095 1.396263 3.629049 4.916079 18 C 3.672445 4.451328 5.905975 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581616 7.045899 5.325871 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679879 8.326094 6.620461 4.728341 27 C 5.219296 5.885502 7.081135 5.345113 4.121074 28 C 7.360711 7.820503 9.434412 7.690331 5.975667 29 C 6.581722 7.151300 8.351138 6.619088 5.506201 30 C 7.542749 8.031696 9.450558 7.694300 6.305570 31 C 8.916925 9.357436 10.751297 8.998528 7.715711 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744145 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762739 3.868982 2.130448 3.647092 4.943980 40 H 5.144830 5.084999 3.426304 5.605981 6.464844 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616464 43 H 4.944738 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818384 8.580522 6.945465 4.859429 46 H 4.566113 5.328985 6.253282 4.559603 3.714015 47 H 8.300353 8.701554 10.409956 8.675426 6.872127 48 H 7.044677 7.611768 8.613067 6.933247 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286135 6.827758 4.503040 4.967804 22 C 6.654632 7.289119 1.372965 8.007834 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918061 7.797893 1.469647 9.267848 9.165724 25 C 4.878312 4.314081 7.253577 5.543563 5.039918 26 C 9.117102 9.143452 2.509658 10.483536 10.510187 27 C 8.136411 7.597787 2.481219 9.433191 8.964648 28 C 10.316850 10.141706 3.778426 11.674842 11.520457 29 C 9.457604 8.766787 3.760660 10.737430 10.123237 30 C 10.474949 9.978203 4.270776 11.795614 11.350211 31 C 11.821737 11.197367 5.699034 13.127687 12.559279 32 H 2.736696 3.857050 4.305487 3.967849 4.823860 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123422 4.789278 4.167405 5.117062 35 H 4.547002 3.839361 4.089925 5.565097 4.988107 36 H 3.345342 3.003216 5.342256 4.126965 3.842810 37 H 4.526213 4.631123 4.294144 5.487935 5.574456 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781831 7.101129 4.363318 5.343285 43 H 7.573204 8.328461 2.219827 8.915731 9.582052 44 H 5.764072 4.861775 7.957796 6.324348 5.492400 45 H 9.227918 9.524065 2.744105 10.599317 10.867118 46 H 7.388453 6.654095 2.669064 8.637364 8.005651 47 H 11.240178 11.164336 4.653813 12.608161 12.542956 48 H 9.807956 8.861095 4.628225 11.031368 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831977 2.536957 9.801345 0.000000 25 C 2.089372 7.653749 5.590004 7.959542 0.000000 26 C 8.831380 3.022845 11.093196 1.402964 9.029188 27 C 8.055431 3.775693 9.774212 1.402382 7.837912 28 C 9.883843 4.406271 12.200370 2.424425 9.869646 29 C 9.194354 4.956927 11.009063 2.425332 8.787837 30 C 10.053256 5.215040 12.167421 2.801321 9.763678 31 C 11.286026 6.619655 13.438938 4.229598 10.848365 32 H 4.932051 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665782 3.870578 34 H 2.644134 4.597201 5.107105 6.059910 4.134403 35 H 6.395687 4.867239 5.722388 4.890380 6.516176 36 H 6.130329 5.780778 4.311365 6.390265 6.561046 37 H 6.992462 4.639011 5.928879 5.348555 7.579847 38 H 3.676106 5.656091 5.115235 5.628949 3.138568 39 H 4.673283 7.271871 3.372147 7.420730 4.257625 40 H 5.014880 8.509367 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837584 5.504518 42 H 1.081204 6.933268 5.138539 8.219882 3.149161 43 H 7.602223 1.080621 9.816622 2.946992 8.460007 44 H 3.135160 8.472839 6.176516 8.523601 1.081474 45 H 8.938713 2.724624 11.328463 2.165072 9.361443 46 H 7.495554 4.041941 8.879648 2.146511 7.179562 47 H 10.709687 5.065160 13.184780 3.407462 10.753443 48 H 9.557972 5.899373 11.170677 3.408667 8.934351 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516192 8.389080 33 H 5.701889 5.033375 6.817926 6.267633 7.067088 34 H 7.053720 6.561790 8.284160 7.868352 8.649514 35 H 6.246464 4.652211 7.182039 5.841643 7.013044 36 H 7.700589 6.336354 8.755500 7.577667 8.706242 37 H 6.539017 5.498970 7.627064 6.752602 7.724378 38 H 6.922302 5.333544 7.787597 6.409699 7.568152 39 H 8.795605 7.042545 9.686065 8.119198 9.389372 40 H 11.140725 10.255915 12.380705 11.587591 12.590594 41 H 11.208396 9.504668 12.145443 10.585485 11.866434 42 H 9.152801 8.599594 10.284885 9.794194 10.582162 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590791 8.255409 10.319926 9.086163 10.091740 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387784 3.255223 0.000000 34 H 10.014059 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263555 4.742530 0.000000 36 H 9.983765 2.497022 4.715380 4.521860 1.776177 37 H 9.030408 2.473890 4.856456 4.871169 1.774211 38 H 8.739450 4.031682 2.596254 3.461022 3.486427 39 H 10.539917 4.317405 4.524857 4.582934 3.537709 40 H 13.949318 4.492493 6.144177 4.647854 6.435109 41 H 13.012466 5.803942 6.595761 6.117198 5.550277 42 H 11.860724 4.892950 3.583636 2.543196 6.828779 43 H 6.630068 5.142331 4.653315 5.377853 5.923694 44 H 11.080789 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841123 5.852242 7.031720 6.730757 46 H 4.595074 5.568998 4.604060 6.095455 3.760336 47 H 2.674790 8.952424 7.677659 9.100736 8.212682 48 H 2.674674 8.044442 6.794728 8.420493 6.039857 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394257 7.166108 4.506688 5.344253 4.655060 43 H 6.816027 5.599306 6.650626 8.332466 9.349283 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028968 6.785763 7.414446 9.288277 11.167955 46 H 5.482095 4.845271 4.479050 6.044125 9.511446 47 H 9.751568 8.559784 8.797373 10.735291 13.276255 48 H 7.808031 7.138933 6.533454 8.108704 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597075 0.000000 44 H 5.766178 4.166474 9.281393 0.000000 45 H 11.638134 9.138467 2.245583 10.004328 0.000000 46 H 8.497678 8.099029 4.796306 7.573998 4.297090 47 H 13.190338 11.064174 4.696868 11.209087 2.451696 48 H 10.539260 10.243558 6.345035 9.119266 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633862990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2821 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000002919 -0.000001932 2 9 0.000000287 -0.000002218 -0.000000774 3 9 -0.000000126 0.000001188 -0.000000226 4 8 -0.000000198 0.000001350 0.000000565 5 7 0.000000017 -0.000001073 0.000002693 6 7 0.000000087 -0.000000151 -0.000001219 7 7 -0.000000245 0.000000283 0.000003507 8 7 -0.000000110 -0.000001091 0.000004781 9 7 -0.000000274 0.000002476 0.000000007 10 6 0.000000018 0.000000032 0.000000040 11 6 0.000000123 -0.000000373 -0.000001543 12 6 0.000000063 -0.000001274 0.000001209 13 6 -0.000000066 0.000000321 0.000000017 14 6 0.000000031 0.000000990 -0.000002657 15 6 0.000000242 -0.000000972 -0.000001563 16 6 0.000000136 -0.000000808 -0.000000356 17 6 -0.000000234 0.000001778 0.000000293 18 6 0.000000163 -0.000001057 -0.000001387 19 6 0.000000120 -0.000000543 -0.000000467 20 6 -0.000000256 0.000002091 0.000000234 21 6 0.000000008 -0.000001795 0.000003531 22 6 0.000000404 -0.000002585 -0.000001694 23 6 -0.000000103 0.000000924 -0.000000192 24 6 0.000000108 -0.000000331 -0.000001053 25 6 -0.000000338 0.000000172 0.000004796 26 6 0.000000190 -0.000001151 -0.000001159 27 6 -0.000000098 0.000001231 -0.000000686 28 6 0.000000103 -0.000000442 -0.000000884 29 6 -0.000000179 0.000001961 -0.000000391 30 6 -0.000000113 0.000001128 -0.000000515 31 6 -0.000000232 0.000001832 -0.000000198 32 1 0.000000254 -0.000001284 -0.000001996 33 1 0.000000093 -0.000001410 0.000001336 34 1 0.000000220 -0.000002391 0.000000810 35 1 -0.000000089 0.000001940 -0.000002263 36 1 -0.000000014 0.000001445 -0.000002708 37 1 0.000000135 0.000000684 -0.000003815 38 1 -0.000000255 0.000001396 0.000001688 39 1 -0.000000329 0.000002684 0.000000598 40 1 0.000000207 -0.000001465 -0.000000791 41 1 -0.000000395 0.000003223 0.000000489 42 1 0.000000151 -0.000002918 0.000003168 43 1 0.000000507 -0.000003490 -0.000001833 44 1 -0.000000431 0.000001011 0.000005650 45 1 0.000000355 -0.000002357 -0.000001435 46 1 -0.000000180 0.000001872 -0.000000610 47 1 0.000000178 -0.000001084 -0.000000948 48 1 -0.000000354 0.000003168 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001527 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 0.000000013 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 25 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 123 DE= -1.46D-11 DEPred=-5.77D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 -1 Eigenvalues --- 0.00061 0.00167 0.00274 0.00305 0.00484 Eigenvalues --- 0.00541 0.01021 0.01232 0.01462 0.01519 Eigenvalues --- 0.01815 0.01877 0.01921 0.02016 0.02066 Eigenvalues --- 0.02094 0.02138 0.02170 0.02171 0.02183 Eigenvalues --- 0.02194 0.02208 0.02217 0.02232 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02317 0.02477 Eigenvalues --- 0.02521 0.02906 0.03378 0.03958 0.04656 Eigenvalues --- 0.04880 0.05121 0.05402 0.05600 0.05670 Eigenvalues --- 0.05772 0.05934 0.06120 0.06770 0.07231 Eigenvalues --- 0.07536 0.08452 0.08833 0.09290 0.11877 Eigenvalues --- 0.12379 0.14059 0.14440 0.15026 0.15391 Eigenvalues --- 0.15947 0.15975 0.16001 0.16006 0.16033 Eigenvalues --- 0.16040 0.16054 0.16223 0.16314 0.16886 Eigenvalues --- 0.18721 0.18843 0.20040 0.21249 0.21383 Eigenvalues --- 0.21903 0.22381 0.22710 0.23360 0.23527 Eigenvalues --- 0.24032 0.24459 0.24547 0.24783 0.24987 Eigenvalues --- 0.25159 0.25761 0.25925 0.26997 0.27444 Eigenvalues --- 0.27896 0.28471 0.29925 0.30442 0.30951 Eigenvalues --- 0.32716 0.32896 0.33822 0.34454 0.34485 Eigenvalues --- 0.34508 0.34619 0.34767 0.35124 0.35250 Eigenvalues --- 0.35401 0.35428 0.35457 0.35518 0.35599 Eigenvalues --- 0.35726 0.35800 0.36001 0.36077 0.36196 Eigenvalues --- 0.37752 0.41106 0.42007 0.42531 0.42962 Eigenvalues --- 0.43449 0.43547 0.45165 0.45831 0.46162 Eigenvalues --- 0.46314 0.46477 0.47409 0.47738 0.48001 Eigenvalues --- 0.48300 0.49373 0.50292 0.51163 0.52121 Eigenvalues --- 0.53158 0.55053 0.55716 0.57453 0.61009 Eigenvalues --- 0.63556 0.64945 1.27401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.14856272D-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: 0.95991 0.04009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 -0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 -0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 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3.14048 D116 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.009679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699210 2.560507 2 9 0 -3.564197 -1.141132 1.726121 3 9 0 -6.997830 -1.095852 -1.446814 4 8 0 -0.865137 0.299097 -1.248626 5 7 0 -2.138676 2.031012 0.744896 6 7 0 1.551829 -1.018686 0.226077 7 7 0 -1.836898 2.740393 -0.362835 8 7 0 -3.519344 3.728121 0.763294 9 7 0 8.662028 0.908799 -1.677654 10 6 0 -1.555350 -0.206458 -0.134783 11 6 0 -0.883256 -1.559377 0.254227 12 6 0 -1.436217 0.798076 1.034074 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800263 -2.502913 -0.946773 15 6 0 0.480487 -1.380402 0.864378 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507680 -0.230947 -1.770221 18 6 0 2.651605 -0.963631 1.052157 19 6 0 -5.296488 -1.126410 0.164189 20 6 0 -4.838475 -0.441991 -2.116400 21 6 0 -3.143237 2.630368 1.400118 22 6 0 2.402605 -1.301828 2.359312 23 6 0 -5.711754 -0.886715 -1.136781 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694751 3.745798 -0.308727 26 6 0 5.110001 -0.509814 1.272889 27 6 0 4.036719 -0.229538 -0.871125 28 6 0 6.322517 -0.131789 0.722083 29 6 0 5.244361 0.149974 -1.433816 30 6 0 6.396692 0.200987 -0.638263 31 6 0 7.645461 0.591199 -1.211225 32 1 0 -1.524015 -2.012519 1.016870 33 1 0 -0.379400 1.029940 1.189485 34 1 0 -1.852697 0.390281 1.955060 35 1 0 -0.145847 -2.084463 -1.712893 36 1 0 -1.791231 -2.664031 -1.378803 37 1 0 -0.399248 -3.470731 -0.634990 38 1 0 -1.068408 1.252697 -1.303743 39 1 0 -2.801790 0.108816 -2.519679 40 1 0 -5.983362 -1.475462 0.925908 41 1 0 -5.196855 -0.267900 -3.124657 42 1 0 -3.555714 2.243196 2.321510 43 1 0 3.085090 -1.341526 3.196199 44 1 0 -2.716501 4.514511 -1.069118 45 1 0 5.073550 -0.764635 2.326793 46 1 0 3.139905 -0.270833 -1.478751 47 1 0 7.214243 -0.092788 1.338425 48 1 0 5.301333 0.407622 -2.486074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595132 4.267119 6.292462 0.000000 5 N 5.055919 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332809 8.712129 3.122983 4.815564 7 N 5.912207 4.734294 6.521273 2.772882 1.349577 8 N 7.136059 4.963736 6.344696 4.780257 2.187867 9 N 9.345860 12.855679 15.789334 9.556290 11.125795 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078988 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254753 9.968648 4.388116 5.657658 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937869 3.808897 6.070225 4.200049 1.340778 22 C 1.710430 6.002456 10.143826 5.124287 5.859812 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636033 11.128795 5.189850 6.622866 25 C 7.053731 5.364572 6.576725 4.013808 2.088021 26 C 4.698072 8.708944 12.423358 6.535645 7.699214 27 C 4.973002 8.083973 11.083465 4.944710 6.771788 28 C 6.072588 9.988693 13.530158 7.465369 8.733271 29 C 6.289889 9.446844 12.305426 6.114123 7.924287 30 C 6.761257 10.325256 13.481423 7.288095 8.838248 31 C 8.185532 11.716886 14.742036 8.515692 10.081111 32 H 2.767224 2.329097 6.072287 3.303053 4.099014 33 H 3.256714 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939819 6.928046 2.532643 5.191265 36 H 4.786746 3.886281 5.438059 3.107205 5.164712 37 H 3.830535 4.584624 7.059773 3.847753 5.932864 38 H 5.192024 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933696 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843722 3.436312 6.098989 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168663 6.683609 44 H 7.988077 6.365394 7.067433 4.607547 3.129264 45 H 4.428416 8.666789 12.651800 7.013070 7.895204 46 H 4.905286 7.481552 10.171300 4.051930 6.173047 47 H 6.770905 10.836240 14.517118 8.492514 9.609365 48 H 7.114108 9.936742 12.434223 6.290342 8.272139 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966891 2.252643 0.000000 9 N 7.608831 10.738292 12.739412 0.000000 10 C 3.231794 2.969042 4.488289 10.393222 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589136 2.425797 3.605261 10.456590 1.545803 13 C 4.669997 3.409158 4.386777 11.831895 1.533403 14 C 3.018417 5.376603 7.010245 10.085083 2.550135 15 C 1.298477 4.884391 6.488904 8.867919 2.553644 16 C 5.520076 4.296379 4.661409 12.930999 2.574527 17 C 5.495850 3.687968 4.700325 12.223313 2.546930 18 C 1.376571 5.989044 7.757358 6.861708 4.436283 19 C 6.849443 5.215235 5.204194 14.225843 3.864169 20 C 6.830502 4.712963 5.236657 13.575003 3.842030 21 C 6.061156 2.196960 1.323656 12.320745 3.595120 22 C 2.314018 6.459335 7.932032 7.769449 4.804763 23 C 7.391511 5.363713 5.451024 14.495586 4.329254 24 C 2.453373 6.717372 8.618576 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785540 4.116895 26 C 3.743709 7.842120 9.627325 4.830638 6.819126 27 C 2.828654 6.601380 8.684957 4.831126 5.640388 28 C 4.877712 8.717943 10.571794 3.509255 7.924682 29 C 4.213764 7.615871 9.717662 3.509376 6.931854 30 C 5.070245 8.620699 10.617571 2.590961 7.978376 31 C 6.464512 9.759812 11.764008 1.162684 9.297845 32 H 3.327743 4.958997 6.082811 10.933894 2.142228 33 H 2.975679 2.731236 4.161859 9.485914 2.159913 34 H 4.070058 3.300896 3.916529 11.136648 2.193617 35 H 2.788833 5.287868 7.162271 9.302662 2.829140 36 H 4.056951 5.499280 6.959495 11.051020 2.764578 37 H 3.249718 6.381141 7.969547 10.118011 3.498893 38 H 3.790141 1.920709 4.050612 9.743688 1.932024 39 H 5.269197 3.536692 4.938843 11.522504 2.709380 40 H 7.581393 6.052062 5.759784 15.064882 4.726809 41 H 7.572042 5.288364 5.822233 13.983814 4.712078 42 H 6.412309 3.226026 2.152757 12.924672 4.004452 43 H 3.358086 7.318111 8.674036 7.740843 5.823873 44 H 7.107210 2.102387 2.149581 11.951669 4.950637 45 H 4.108536 8.202049 9.821773 5.631443 7.093182 46 H 2.446979 5.922948 8.084801 5.650215 4.884242 47 H 5.844445 9.635577 11.407892 3.492276 8.893201 48 H 4.842405 7.804121 9.969376 3.492706 7.274597 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629051 4.916080 18 C 3.672445 4.451317 5.905974 4.275570 2.218719 19 C 4.435333 4.400231 2.450323 4.831670 5.824793 20 C 4.744700 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571915 6.187087 4.757222 2.436296 23 C 5.069691 5.082455 2.795945 5.174065 6.526271 24 C 4.938687 5.581597 7.045895 5.325877 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679864 8.326091 6.620466 4.728341 27 C 5.219296 5.885474 7.081128 5.345124 4.121074 28 C 7.360711 7.820482 9.434407 7.690338 5.975667 29 C 6.581722 7.151268 8.351130 6.619101 5.506201 30 C 7.542749 8.031668 9.450551 7.694310 6.305569 31 C 8.916925 9.357406 10.751289 8.998540 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125485 35 H 2.165421 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746070 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387468 5.616459 43 H 4.944738 5.449302 7.188720 5.797327 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818376 8.580521 6.945467 4.859429 46 H 4.566113 5.328953 6.253274 4.559617 3.714014 47 H 8.300353 8.701535 10.409951 8.675433 6.872128 48 H 7.044677 7.611732 8.613058 6.933262 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286139 6.827745 4.503042 4.967808 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918055 7.797894 1.469648 9.267843 9.165725 25 C 4.878311 4.314084 7.253569 5.543563 5.039922 26 C 9.117095 9.143453 2.509658 10.483531 10.510189 27 C 8.136404 7.597785 2.481219 9.433186 8.964648 28 C 10.316842 10.141706 3.778426 11.674836 11.520458 29 C 9.457595 8.766784 3.760659 10.737424 10.123237 30 C 10.474940 9.978201 4.270776 11.795608 11.350211 31 C 11.821728 11.197364 5.699034 13.127680 12.559279 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630451 5.466153 5.742718 34 H 2.891523 4.123423 4.789264 4.167404 5.117063 35 H 4.547009 3.839366 4.089927 5.565106 4.988115 36 H 3.345351 3.003216 5.342258 4.126976 3.842813 37 H 4.526217 4.631123 4.294150 5.487940 5.574457 38 H 4.015139 2.892897 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678398 4.781836 7.101113 4.363321 5.343290 43 H 7.573201 8.328465 2.219827 8.915727 9.582054 44 H 5.764071 4.861777 7.957789 6.324347 5.492402 45 H 9.227913 9.524067 2.744105 10.599312 10.867120 46 H 7.388446 6.654092 2.669063 8.637360 8.005650 47 H 11.240170 11.164336 4.653813 12.608155 12.542957 48 H 9.807946 8.861090 4.628225 11.031362 10.182053 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831952 2.536957 9.801344 0.000000 25 C 2.089372 7.653757 5.590005 7.959521 0.000000 26 C 8.831357 3.022846 11.093194 1.402964 9.029170 27 C 8.055394 3.775693 9.774210 1.402382 7.837875 28 C 9.883812 4.406271 12.200368 2.424425 9.869619 29 C 9.194310 4.956927 11.009061 2.425332 8.787792 30 C 10.053215 5.215040 12.167419 2.801321 9.763638 31 C 11.285979 6.619655 13.438935 4.229598 10.848318 32 H 4.932053 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813815 6.125282 4.665758 3.870579 34 H 2.644134 4.597200 5.107105 6.059889 4.134403 35 H 6.395688 4.867235 5.722397 4.890386 6.516176 36 H 6.130333 5.780775 4.311372 6.390271 6.561046 37 H 6.992463 4.639005 5.928883 5.348567 7.579847 38 H 3.676107 5.656102 5.115235 5.628943 3.138568 39 H 4.673288 7.271877 3.372147 7.420733 4.257630 40 H 5.014880 8.509362 2.162193 9.983303 6.292920 41 H 5.752469 9.428399 2.144692 9.837587 5.504522 42 H 1.081204 6.933267 5.138544 8.219855 3.149161 43 H 7.602230 1.080621 9.816620 2.946992 8.460020 44 H 3.135160 8.472849 6.176517 8.523582 1.081474 45 H 8.938700 2.724625 11.328461 2.165072 9.361436 46 H 7.495514 4.041941 8.879647 2.146510 7.179520 47 H 10.709658 5.065160 13.184778 3.407462 10.753419 48 H 9.557920 5.899373 11.170675 3.408667 8.934295 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701870 5.033339 6.817901 6.267594 7.067054 34 H 7.053701 6.561762 8.284137 7.868321 8.649485 35 H 6.246468 4.652223 7.182045 5.841655 7.013054 36 H 7.700593 6.336363 8.755506 7.577679 8.706252 37 H 6.539026 5.498991 7.627078 6.752626 7.724398 38 H 6.922299 5.333526 7.787589 6.409677 7.568135 39 H 8.795608 7.042544 9.686067 8.119196 9.389372 40 H 11.140718 10.255910 12.380698 11.587584 12.590586 41 H 11.208399 9.504670 12.145446 10.585488 11.866437 42 H 9.152775 8.599557 10.284852 9.794150 10.582120 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590776 8.255373 10.319900 9.086116 10.091700 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387747 3.255225 0.000000 34 H 10.014028 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263549 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030431 2.473889 4.856453 4.871169 1.774211 38 H 8.739431 4.031682 2.596255 3.461022 3.486425 39 H 10.539915 4.317400 4.524858 4.582934 3.537713 40 H 13.949310 4.492492 6.144176 4.647853 6.435118 41 H 13.012469 5.803937 6.595762 6.117198 5.550284 42 H 11.860676 4.892953 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653326 5.377855 5.923689 44 H 11.080741 6.955249 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852233 7.031708 6.730759 46 H 4.595074 5.568999 4.604020 6.095425 3.760351 47 H 2.674790 8.952425 7.677637 9.100714 8.212687 48 H 2.674674 8.044443 6.794684 8.420458 6.039872 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705041 2.406570 0.000000 40 H 4.929336 6.131870 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344258 4.655061 43 H 6.816023 5.599298 6.650640 8.332473 9.349277 44 H 7.244550 8.325996 3.662061 4.639133 7.108606 45 H 8.028970 6.785767 7.414450 9.288282 11.167948 46 H 5.482107 4.845295 4.479025 6.044122 9.511442 47 H 9.751573 8.559796 8.797368 10.735294 13.276247 48 H 7.808045 7.138960 6.533426 8.108700 11.938675 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473609 7.597078 0.000000 44 H 5.766182 4.166474 9.281409 0.000000 45 H 11.638138 9.138450 2.245583 10.004323 0.000000 46 H 8.497681 8.098990 4.796306 7.573956 4.297090 47 H 13.190341 11.064142 4.696869 11.209065 2.451696 48 H 10.539263 10.243509 6.345035 9.119208 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637886097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000522 -0.000002864 -0.000002010 2 9 0.000000302 -0.000002238 -0.000000695 3 9 -0.000000148 0.000001181 -0.000000239 4 8 -0.000000167 0.000001378 0.000000582 5 7 -0.000000102 -0.000000885 0.000002692 6 7 0.000000047 -0.000000219 -0.000001387 7 7 -0.000000249 0.000000234 0.000003546 8 7 -0.000000228 -0.000001098 0.000004915 9 7 -0.000000289 0.000002436 0.000000020 10 6 -0.000000069 0.000000035 0.000000113 11 6 0.000000150 -0.000000354 -0.000001560 12 6 0.000000097 -0.000001300 0.000001221 13 6 -0.000000026 0.000000327 -0.000000044 14 6 0.000000028 0.000001042 -0.000002648 15 6 0.000000064 -0.000001027 -0.000001460 16 6 0.000000115 -0.000000783 -0.000000491 17 6 -0.000000181 0.000001786 0.000000357 18 6 0.000000300 -0.000001055 -0.000001184 19 6 0.000000054 -0.000000561 -0.000000504 20 6 -0.000000247 0.000002099 0.000000229 21 6 0.000000077 -0.000001967 0.000003553 22 6 0.000000345 -0.000002573 -0.000001675 23 6 -0.000000070 0.000000900 -0.000000095 24 6 0.000000093 -0.000000315 -0.000001073 25 6 -0.000000165 0.000000121 0.000004662 26 6 0.000000259 -0.000001144 -0.000001127 27 6 -0.000000099 0.000001249 -0.000000693 28 6 0.000000095 -0.000000430 -0.000000898 29 6 -0.000000176 0.000001966 -0.000000431 30 6 -0.000000083 0.000001105 -0.000000467 31 6 -0.000000225 0.000001872 -0.000000226 32 1 0.000000283 -0.000001280 -0.000002014 33 1 0.000000073 -0.000001412 0.000001347 34 1 0.000000246 -0.000002366 0.000000776 35 1 -0.000000099 0.000001918 -0.000002267 36 1 -0.000000011 0.000001440 -0.000002713 37 1 0.000000140 0.000000675 -0.000003821 38 1 -0.000000251 0.000001405 0.000001672 39 1 -0.000000367 0.000002687 0.000000603 40 1 0.000000216 -0.000001469 -0.000000803 41 1 -0.000000401 0.000003228 0.000000475 42 1 0.000000156 -0.000002899 0.000003126 43 1 0.000000497 -0.000003475 -0.000001847 44 1 -0.000000444 0.000001062 0.000005623 45 1 0.000000334 -0.000002364 -0.000001430 46 1 -0.000000196 0.000001870 -0.000000639 47 1 0.000000161 -0.000001097 -0.000000949 48 1 -0.000000361 0.000003158 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001528 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 0.000000025 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 26 27 28 29 23 30 31 32 33 34 35 36 37 38 39 124 DE= 1.68D-11 DEPred=-2.01D-12 R=-8.37D+00 Trust test=-8.37D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 1 Eigenvalues --- 0.00061 0.00162 0.00279 0.00305 0.00483 Eigenvalues --- 0.00542 0.01021 0.01232 0.01462 0.01522 Eigenvalues --- 0.01816 0.01882 0.01921 0.02017 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02172 0.02183 Eigenvalues --- 0.02194 0.02208 0.02219 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02280 0.02317 0.02477 Eigenvalues --- 0.02521 0.02905 0.03382 0.03953 0.04624 Eigenvalues --- 0.04876 0.05121 0.05403 0.05601 0.05672 Eigenvalues --- 0.05773 0.05932 0.06110 0.06773 0.07222 Eigenvalues --- 0.07539 0.08453 0.08856 0.09289 0.11942 Eigenvalues --- 0.12373 0.14108 0.14445 0.15035 0.15393 Eigenvalues --- 0.15948 0.15975 0.16001 0.16006 0.16033 Eigenvalues --- 0.16039 0.16053 0.16229 0.16316 0.16892 Eigenvalues --- 0.18736 0.18841 0.20049 0.21232 0.21393 Eigenvalues --- 0.21909 0.22385 0.22716 0.23366 0.23535 Eigenvalues --- 0.24030 0.24456 0.24549 0.24794 0.24988 Eigenvalues --- 0.25161 0.25767 0.25941 0.27011 0.27461 Eigenvalues --- 0.27909 0.28489 0.29950 0.30433 0.30981 Eigenvalues --- 0.32734 0.32950 0.33818 0.34455 0.34484 Eigenvalues --- 0.34509 0.34621 0.34769 0.35125 0.35254 Eigenvalues --- 0.35402 0.35430 0.35457 0.35518 0.35598 Eigenvalues --- 0.35728 0.35806 0.36013 0.36079 0.36204 Eigenvalues --- 0.37742 0.41099 0.42004 0.42537 0.42967 Eigenvalues --- 0.43449 0.43575 0.45158 0.45832 0.46200 Eigenvalues --- 0.46305 0.46495 0.47404 0.47739 0.48012 Eigenvalues --- 0.48322 0.49381 0.50278 0.51149 0.52137 Eigenvalues --- 0.53146 0.55051 0.55721 0.57457 0.61067 Eigenvalues --- 0.63524 0.64958 1.27412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.80500190D-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= 6.13709851D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 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0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00001 -0.00001 2.15879 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91646 -0.00000 0.00000 -0.00004 -0.00004 1.91642 D64 -1.25245 -0.00000 0.00000 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3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.226199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699141 2.560516 2 9 0 -3.564205 -1.141173 1.726100 3 9 0 -6.997813 -1.095875 -1.446862 4 8 0 -0.865136 0.299138 -1.248599 5 7 0 -2.138715 2.031011 0.744935 6 7 0 1.551839 -1.018678 0.226070 7 7 0 -1.836934 2.740411 -0.362783 8 7 0 -3.519402 3.728104 0.763345 9 7 0 8.662064 0.908689 -1.677689 10 6 0 -1.555355 -0.206441 -0.134769 11 6 0 -0.883248 -1.559358 0.254226 12 6 0 -1.436244 0.798079 1.034102 13 6 0 -3.029948 -0.451150 -0.476846 14 6 0 -0.800247 -2.502880 -0.946784 15 6 0 0.480494 -1.380375 0.864378 16 6 0 -3.962137 -0.902187 0.458124 17 6 0 -3.507671 -0.230922 -1.770225 18 6 0 2.651612 -0.963604 1.052153 19 6 0 -5.296483 -1.126442 0.164155 20 6 0 -4.838460 -0.441975 -2.116418 21 6 0 -3.143289 2.630345 1.400156 22 6 0 2.402606 -1.301766 2.359316 23 6 0 -5.711742 -0.886728 -1.136814 24 6 0 3.948701 -0.565166 0.487643 25 6 0 -2.694799 3.745806 -0.308668 26 6 0 5.110001 -0.509750 1.272894 27 6 0 4.036750 -0.229622 -0.871155 28 6 0 6.322522 -0.131753 0.722081 29 6 0 5.244398 0.149861 -1.433852 30 6 0 6.396716 0.200933 -0.638285 31 6 0 7.645492 0.591115 -1.211254 32 1 0 -1.524002 -2.012513 1.016865 33 1 0 -0.379432 1.029953 1.189527 34 1 0 -1.852729 0.390266 1.955079 35 1 0 -0.145836 -2.084416 -1.712901 36 1 0 -1.791214 -2.664004 -1.378814 37 1 0 -0.399222 -3.470697 -0.635012 38 1 0 -1.068417 1.252737 -1.303705 39 1 0 -2.801780 0.108863 -2.519670 40 1 0 -5.983360 -1.475517 0.925861 41 1 0 -5.196834 -0.267870 -3.124674 42 1 0 -3.555771 2.243155 2.321538 43 1 0 3.085089 -1.341447 3.196207 44 1 0 -2.716550 4.514530 -1.069048 45 1 0 5.073534 -0.764498 2.326815 46 1 0 3.139946 -0.270963 -1.478793 47 1 0 7.214238 -0.092704 1.338435 48 1 0 5.301384 0.407439 -2.486126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595104 4.267119 6.292464 0.000000 5 N 5.055879 3.613510 6.179986 2.931819 0.000000 6 N 2.560020 5.332823 8.712130 3.122988 4.815601 7 N 5.912163 4.734299 6.521272 2.772882 1.349577 8 N 7.136018 4.963744 6.344693 4.780257 2.187867 9 N 9.345860 12.855713 15.789342 9.556318 11.125895 10 C 3.848748 2.893448 5.668601 1.404503 2.473940 11 C 2.830176 3.086879 6.363680 2.390150 3.835067 12 C 3.653889 2.961043 6.377562 2.405375 1.448173 13 C 5.007997 2.369500 4.135282 2.417632 2.906573 14 C 3.918431 4.078973 6.374917 2.818973 5.020914 15 C 1.746932 4.142387 7.832487 3.015983 4.302566 16 C 5.222128 1.350269 3.589125 3.734635 3.465657 17 C 6.248909 3.613314 3.610235 2.745187 3.649165 18 C 2.535307 6.254768 9.968650 4.388109 5.657679 19 C 6.530304 2.332525 2.343253 4.864668 4.503145 20 C 7.395834 4.108229 2.353443 4.133965 4.646679 21 C 5.937831 3.808904 6.070221 4.200049 1.340778 22 C 1.710429 6.002466 10.143829 5.124264 5.859797 23 C 7.489976 3.587887 1.339347 4.990828 4.982038 24 C 3.975775 7.636054 11.128798 5.189854 6.622912 25 C 7.053687 5.364579 6.576723 4.013808 2.088021 26 C 4.698070 8.708958 12.423356 6.535632 7.699226 27 C 4.973003 8.084007 11.083475 4.944748 6.771895 28 C 6.072586 9.988712 13.530159 7.465365 8.733304 29 C 6.289890 9.446881 12.305436 6.114164 7.924405 30 C 6.761256 10.325286 13.481429 7.288115 8.838329 31 C 8.185532 11.716919 14.742043 8.515717 10.081204 32 H 2.767229 2.329094 6.072296 3.303054 4.099012 33 H 3.256665 3.891591 7.434559 2.591227 2.072404 34 H 3.393016 2.308005 6.344581 3.353684 2.058709 35 H 4.383513 4.939806 6.928028 2.532647 5.191268 36 H 4.786762 3.886258 5.438045 3.107215 5.164709 37 H 3.830568 4.584611 7.059765 3.847755 5.932864 38 H 5.191989 4.597769 6.379201 0.976581 2.438887 39 H 6.457612 4.491152 4.495443 2.324310 3.846031 40 H 6.933704 2.569918 2.608267 5.837285 5.206704 41 H 8.351581 5.192123 2.596954 4.754447 5.441583 42 H 5.843690 3.436319 6.098984 4.874894 2.130430 43 H 2.445227 6.812814 11.103302 6.168638 6.683587 44 H 7.988031 6.365402 7.067432 4.607548 3.129264 45 H 4.428413 8.666792 12.651793 7.013038 7.895172 46 H 4.905289 7.481593 10.171315 4.051997 6.173192 47 H 6.770903 10.836254 14.517115 8.492501 9.609377 48 H 7.114109 9.936786 12.434238 6.290403 8.272291 6 7 8 9 10 6 N 0.000000 7 N 5.095221 0.000000 8 N 6.966928 2.252643 0.000000 9 N 7.608833 10.738396 12.739540 0.000000 10 C 3.231809 2.969042 4.488288 10.393255 0.000000 11 C 2.494549 4.447272 5.930073 10.046717 1.559945 12 C 3.589173 2.425797 3.605261 10.456666 1.545803 13 C 4.670005 3.409157 4.386776 11.831919 1.533402 14 C 3.018402 5.376604 7.010243 10.085055 2.550135 15 C 1.298477 4.884391 6.488909 8.867920 2.553644 16 C 5.520086 4.296381 4.661413 12.931025 2.574526 17 C 5.495853 3.687963 4.700318 12.223327 2.546930 18 C 1.376571 5.989058 7.757381 6.861708 4.436288 19 C 6.849450 5.215237 5.204197 14.225863 3.864169 20 C 6.830503 4.712958 5.236650 13.575011 3.842030 21 C 6.061194 2.196960 1.323656 12.320860 3.595119 22 C 2.314019 6.459312 7.932018 7.769448 4.804754 23 C 7.391514 5.363711 5.451021 14.495598 4.329254 24 C 2.453374 6.717413 8.618628 5.392281 5.550740 25 C 6.404701 1.322755 1.352588 11.785661 4.116895 26 C 3.743710 7.842123 9.627338 4.830638 6.819126 27 C 2.828656 6.601492 8.685080 4.831126 5.640428 28 C 4.877713 8.717969 10.571834 3.509255 7.924691 29 C 4.213765 7.615996 9.717803 3.509376 6.931897 30 C 5.070246 8.620780 10.617670 2.590961 7.978403 31 C 6.464514 9.759907 11.764124 1.162684 9.297876 32 H 3.327741 4.958996 6.082810 10.933891 2.142228 33 H 2.975726 2.731235 4.161859 9.486004 2.159914 34 H 4.070095 3.300896 3.916528 11.136724 2.193617 35 H 2.788819 5.287871 7.162271 9.302635 2.829140 36 H 4.056939 5.499282 6.959491 11.050995 2.764578 37 H 3.249692 6.381143 7.969546 10.117959 3.498893 38 H 3.790156 1.920709 4.050613 9.743741 1.932024 39 H 5.269197 3.536684 4.938834 11.522516 2.709381 40 H 7.581400 6.052065 5.759789 15.064904 4.726809 41 H 7.572040 5.288358 5.822223 13.983816 4.712078 42 H 6.412349 3.226026 2.152757 12.924787 4.004451 43 H 3.358087 7.318079 8.674011 7.740841 5.823861 44 H 7.107240 2.102387 2.149581 11.951794 4.950637 45 H 4.108536 8.202005 9.821734 5.631443 7.093165 46 H 2.446981 5.923106 8.084963 5.650215 4.884302 47 H 5.844446 9.635580 11.407907 3.492276 8.893201 48 H 4.842407 7.804289 9.969561 3.492706 7.274654 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066269 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812287 4.486722 17 C 3.570818 3.635093 1.396262 3.629049 4.916079 18 C 3.672445 4.451340 5.905978 4.275564 2.218719 19 C 4.435332 4.400232 2.450324 4.831657 5.824797 20 C 4.744703 4.799853 2.441106 4.682152 6.169037 21 C 4.896381 2.530849 3.609930 6.111299 5.431826 22 C 3.910831 4.571905 6.187084 4.757231 2.436296 23 C 5.069692 5.082454 2.795945 5.174055 6.526273 24 C 4.938687 5.581639 7.045905 5.325863 3.582591 25 C 5.634122 3.475066 4.213674 6.560686 6.142984 26 C 6.169148 6.679877 8.326090 6.620466 4.728341 27 C 5.219297 5.885561 7.081155 5.345087 4.121076 28 C 7.360711 7.820512 9.434412 7.690331 5.975668 29 C 6.581723 7.151361 8.351160 6.619063 5.506203 30 C 7.542750 8.031733 9.450570 7.694287 6.305571 31 C 8.916926 9.357477 10.751311 8.998514 7.715712 32 H 1.094319 2.812015 2.633799 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149918 2.579705 34 H 2.762938 1.089940 2.829856 4.230700 3.125496 35 H 2.165422 4.185685 3.537441 1.091009 2.744145 36 H 2.170591 4.234877 2.691603 1.092990 3.440969 37 H 2.162924 4.699341 4.007917 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782058 3.746063 39 H 3.762742 3.868980 2.130448 3.647095 4.943979 40 H 5.144829 5.084999 3.426304 5.605974 6.464846 41 H 5.629559 5.707338 3.426366 5.391517 7.027251 42 H 5.086773 2.870214 3.920041 6.387463 5.616468 43 H 4.944738 5.449286 7.188714 5.797338 3.496120 44 H 6.481062 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818355 8.580508 6.945482 4.859428 46 H 4.566114 5.329071 6.253315 4.559561 3.714018 47 H 8.300353 8.701549 10.409950 8.675433 6.872128 48 H 7.044678 7.611848 8.613098 6.933212 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640657 6.814647 0.000000 19 C 1.384626 2.782738 7.999205 0.000000 20 C 2.758261 1.391184 8.149425 2.424726 0.000000 21 C 3.746561 4.286133 6.827771 4.503043 4.967801 22 C 6.654634 7.289115 1.372965 8.007837 8.555962 23 C 2.367528 2.385209 8.645414 1.386515 1.385659 24 C 7.918069 7.797895 1.469648 9.267854 9.165725 25 C 4.878315 4.314078 7.253585 5.543566 5.039916 26 C 9.117101 9.143445 2.509658 10.483536 10.510181 27 C 8.136431 7.597803 2.481219 9.433207 8.964660 28 C 10.316853 10.141702 3.778426 11.674844 11.520454 29 C 9.457624 8.766804 3.760660 10.737446 10.123250 30 C 10.474962 9.978210 4.270776 11.795624 11.350216 31 C 11.821752 11.197376 5.699034 13.127699 12.559286 32 H 2.736698 3.857056 4.305486 3.967852 4.823866 33 H 4.135685 4.487295 3.630478 5.466153 5.742716 34 H 2.891524 4.123420 4.789293 4.167404 5.117060 35 H 4.546995 3.839357 4.089922 5.565089 4.988102 36 H 3.345331 3.003217 5.342253 4.126955 3.842809 37 H 4.526207 4.631124 4.294139 5.487929 5.574456 38 H 4.015140 2.892895 4.929590 5.068693 4.212574 39 H 3.352001 1.084161 6.606633 3.866839 2.148046 40 H 2.152401 3.866126 8.651055 1.083443 3.410934 41 H 3.842301 2.165449 8.917850 3.400511 1.084124 42 H 3.678399 4.781829 7.101144 4.363320 5.343282 43 H 7.573205 8.328457 2.219827 8.915734 9.582049 44 H 5.764075 4.861772 7.957802 6.324351 5.492397 45 H 9.227909 9.524049 2.744104 10.599309 10.867105 46 H 7.388482 6.654122 2.669065 8.637387 8.005671 47 H 11.240176 11.164327 4.653813 12.608160 12.542948 48 H 9.807983 8.861121 4.628225 11.031390 10.182074 21 22 23 24 25 21 C 0.000000 22 C 6.865744 0.000000 23 C 5.040136 8.845216 0.000000 24 C 7.832005 2.536957 9.801348 0.000000 25 C 2.089372 7.653735 5.590004 7.959566 0.000000 26 C 8.831375 3.022844 11.093193 1.402964 9.029175 27 C 8.055509 3.775694 9.774224 1.402382 7.837995 28 C 9.883853 4.406269 12.200369 2.424425 9.869650 29 C 9.194438 4.956927 11.009076 2.425332 8.787930 30 C 10.053307 5.215039 12.167428 2.801321 9.763730 31 C 11.286085 6.619654 13.438946 4.229598 10.848427 32 H 4.932051 4.210177 4.841786 5.685541 6.023789 33 H 3.200707 3.813798 6.125281 4.665810 3.870578 34 H 2.644133 4.597201 5.107103 6.059935 4.134403 35 H 6.395687 4.867244 5.722380 4.890373 6.516178 36 H 6.130327 5.780782 4.311358 6.390259 6.561047 37 H 6.992462 4.639020 5.928876 5.348542 7.579847 38 H 3.676107 5.656077 5.115235 5.628958 3.138568 39 H 4.673279 7.271865 3.372147 7.420730 4.257621 40 H 5.014884 8.509372 2.162193 9.983317 6.292925 41 H 5.752459 9.428393 2.144692 9.837583 5.504513 42 H 1.081204 6.933264 5.138539 8.219911 3.149161 43 H 7.602212 1.080621 9.816622 2.946991 8.459988 44 H 3.135160 8.472823 6.176517 8.523624 1.081474 45 H 8.938671 2.724622 11.328453 2.165072 9.361390 46 H 7.495664 4.041943 8.879667 2.146511 7.179685 47 H 10.709677 5.065158 13.184775 3.407462 10.753424 48 H 9.558086 5.899373 11.170696 3.408667 8.934482 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137205 8.074163 7.516190 8.389079 33 H 5.701886 5.033448 6.817936 6.267706 7.067132 34 H 7.053723 6.561846 8.284173 7.868409 8.649551 35 H 6.246469 4.652185 7.182040 5.841617 7.013032 36 H 7.700593 6.336331 8.755500 7.577645 8.706231 37 H 6.539025 5.498925 7.627064 6.752557 7.724354 38 H 6.922288 5.333593 7.787593 6.409751 7.568176 39 H 8.795595 7.042560 9.686059 8.119215 9.389378 40 H 11.140727 10.255931 12.380710 11.587607 12.590605 41 H 11.208388 9.504677 12.145437 10.585495 11.866437 42 H 9.152800 8.599668 10.284898 9.794274 10.582213 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590775 8.255494 10.319928 9.086259 10.091793 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387832 3.255219 0.000000 34 H 10.014100 2.600318 1.779290 0.000000 35 H 8.253176 3.058780 4.263561 4.742532 0.000000 36 H 9.983752 2.497022 4.715382 4.521857 1.776177 37 H 9.030381 2.473889 4.856458 4.871169 1.774211 38 H 8.739480 4.031682 2.596255 3.461022 3.486429 39 H 10.539924 4.317410 4.524857 4.582932 3.537709 40 H 13.949331 4.492496 6.144177 4.647854 6.435100 41 H 13.012470 5.803949 6.595760 6.117195 5.550272 42 H 11.860782 4.892950 3.583635 2.543195 6.828779 43 H 6.630066 5.142332 4.653300 5.377850 5.923700 44 H 11.080854 6.955249 4.765035 5.186625 7.111202 45 H 4.579365 6.841125 5.852206 7.031699 6.730774 46 H 4.595074 5.568996 4.604165 6.095531 3.760290 47 H 2.674790 8.952425 7.677653 9.100736 8.212689 48 H 2.674674 8.044440 6.794823 8.420566 6.039820 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983583 4.817240 0.000000 39 H 3.164109 4.705047 2.406568 0.000000 40 H 4.929312 6.131857 6.047396 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498848 4.299288 42 H 6.394253 7.166107 4.506688 5.344250 4.655064 43 H 6.816033 5.599318 6.650609 8.332459 9.349289 44 H 7.244552 8.325998 3.662062 4.639124 7.108612 45 H 8.028983 6.785793 7.414410 9.288258 11.167951 46 H 5.482060 4.845200 4.479133 6.044154 9.511468 47 H 9.751574 8.559795 8.797357 10.735279 13.276256 48 H 7.807999 7.138870 6.533530 8.108732 11.938703 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473603 7.597068 0.000000 44 H 5.766174 4.166474 9.281372 0.000000 45 H 11.638120 9.138430 2.245579 10.004270 0.000000 46 H 8.497696 8.099131 4.796307 7.574125 4.297091 47 H 13.190328 11.064169 4.696866 11.209064 2.451696 48 H 10.539277 10.243665 6.345035 9.119406 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760697 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626700752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000362 -0.000002860 -0.000001891 2 9 0.000000279 -0.000002219 -0.000000767 3 9 -0.000000107 0.000001189 -0.000000227 4 8 -0.000000286 0.000001331 0.000000593 5 7 0.000000095 -0.000001135 0.000002605 6 7 0.000000064 -0.000000098 -0.000001148 7 7 -0.000000219 0.000000287 0.000003586 8 7 -0.000000125 -0.000001047 0.000004769 9 7 -0.000000261 0.000002503 -0.000000006 10 6 0.000000137 0.000000073 -0.000000054 11 6 0.000000115 -0.000000422 -0.000001500 12 6 0.000000017 -0.000001238 0.000001229 13 6 -0.000000103 0.000000311 0.000000089 14 6 0.000000019 0.000000930 -0.000002663 15 6 0.000000355 -0.000000984 -0.000001624 16 6 0.000000173 -0.000000789 -0.000000366 17 6 -0.000000266 0.000001767 0.000000254 18 6 0.000000139 -0.000001027 -0.000001421 19 6 0.000000131 -0.000000546 -0.000000459 20 6 -0.000000224 0.000002095 0.000000231 21 6 0.000000010 -0.000001732 0.000003528 22 6 0.000000362 -0.000002685 -0.000001700 23 6 -0.000000138 0.000000927 -0.000000221 24 6 0.000000090 -0.000000335 -0.000001083 25 6 -0.000000380 0.000000123 0.000004791 26 6 0.000000255 -0.000001144 -0.000001176 27 6 -0.000000140 0.000001224 -0.000000708 28 6 0.000000067 -0.000000484 -0.000000865 29 6 -0.000000128 0.000001982 -0.000000344 30 6 -0.000000113 0.000001165 -0.000000580 31 6 -0.000000252 0.000001790 -0.000000170 32 1 0.000000224 -0.000001277 -0.000001985 33 1 0.000000090 -0.000001417 0.000001307 34 1 0.000000214 -0.000002400 0.000000820 35 1 -0.000000079 0.000001961 -0.000002257 36 1 -0.000000002 0.000001441 -0.000002700 37 1 0.000000141 0.000000692 -0.000003817 38 1 -0.000000249 0.000001390 0.000001686 39 1 -0.000000309 0.000002684 0.000000597 40 1 0.000000213 -0.000001460 -0.000000779 41 1 -0.000000397 0.000003218 0.000000497 42 1 0.000000142 -0.000002918 0.000003188 43 1 0.000000505 -0.000003494 -0.000001859 44 1 -0.000000439 0.000001002 0.000005663 45 1 0.000000351 -0.000002367 -0.000001433 46 1 -0.000000167 0.000001898 -0.000000568 47 1 0.000000189 -0.000001089 -0.000000957 48 1 -0.000000353 0.000003183 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001528 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 0.000000038 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 27 28 29 23 30 31 32 33 34 35 36 37 38 39 125 DE= -4.09D-12 DEPred=-9.23D-12 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 -1 Eigenvalues --- 0.00064 0.00173 0.00273 0.00309 0.00483 Eigenvalues --- 0.00542 0.01022 0.01232 0.01459 0.01516 Eigenvalues --- 0.01814 0.01875 0.01917 0.02016 0.02065 Eigenvalues --- 0.02096 0.02139 0.02171 0.02172 0.02183 Eigenvalues --- 0.02193 0.02208 0.02217 0.02232 0.02240 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02903 0.03383 0.03956 0.04692 Eigenvalues --- 0.04884 0.05122 0.05400 0.05601 0.05671 Eigenvalues --- 0.05772 0.05959 0.06125 0.06752 0.07228 Eigenvalues --- 0.07516 0.08451 0.08850 0.09290 0.11906 Eigenvalues --- 0.12376 0.14091 0.14428 0.15004 0.15396 Eigenvalues --- 0.15948 0.15974 0.16000 0.16006 0.16033 Eigenvalues --- 0.16037 0.16054 0.16236 0.16317 0.16885 Eigenvalues --- 0.18721 0.18813 0.20010 0.21241 0.21381 Eigenvalues --- 0.21910 0.22391 0.22720 0.23366 0.23534 Eigenvalues --- 0.24028 0.24450 0.24538 0.24790 0.24988 Eigenvalues --- 0.25162 0.25767 0.25941 0.27019 0.27462 Eigenvalues --- 0.27931 0.28488 0.29945 0.30420 0.31002 Eigenvalues --- 0.32734 0.32937 0.33814 0.34455 0.34483 Eigenvalues --- 0.34510 0.34619 0.34770 0.35129 0.35259 Eigenvalues --- 0.35400 0.35426 0.35459 0.35518 0.35599 Eigenvalues --- 0.35730 0.35798 0.36008 0.36080 0.36184 Eigenvalues --- 0.37737 0.41063 0.41993 0.42537 0.42974 Eigenvalues --- 0.43448 0.43558 0.45180 0.45832 0.46209 Eigenvalues --- 0.46305 0.46494 0.47401 0.47740 0.48011 Eigenvalues --- 0.48312 0.49395 0.50255 0.51169 0.52157 Eigenvalues --- 0.53136 0.55053 0.55735 0.57449 0.61096 Eigenvalues --- 0.63535 0.64961 1.27417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.80699449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23396 0.76604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 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2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91967 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 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0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D26 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92489 0.00000 0.00001 -0.00000 0.00001 -0.92489 D31 1.24384 0.00000 0.00001 -0.00000 0.00001 1.24384 D32 -2.99118 0.00000 0.00001 -0.00000 0.00001 -2.99117 D33 -2.99540 0.00000 0.00001 -0.00000 0.00001 -2.99540 D34 -0.82667 0.00000 0.00001 -0.00000 0.00001 -0.82667 D35 1.22150 0.00000 0.00001 -0.00000 0.00001 1.22151 D36 1.17173 0.00000 0.00001 -0.00000 0.00001 1.17174 D37 -2.94273 0.00000 0.00001 -0.00000 0.00001 -2.94272 D38 -0.89455 0.00000 0.00001 -0.00000 0.00001 -0.89455 D39 1.16641 -0.00000 -0.00000 0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 -0.00000 0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 -0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 0.00000 0.00000 -3.06557 D43 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0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91642 0.00000 0.00003 -0.00001 0.00002 1.91644 D64 -1.25249 0.00000 0.00003 -0.00001 0.00002 -1.25247 D65 -2.18637 0.00000 0.00003 -0.00001 0.00002 -2.18635 D66 0.92791 0.00000 0.00003 -0.00001 0.00002 0.92793 D67 -0.12145 0.00000 0.00003 -0.00001 0.00002 -0.12143 D68 2.99283 0.00000 0.00003 -0.00001 0.00002 2.99285 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 -0.00000 0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 -0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.603147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699174 2.560515 2 9 0 -3.564202 -1.141147 1.726112 3 9 0 -6.997821 -1.095866 -1.446839 4 8 0 -0.865135 0.299114 -1.248613 5 7 0 -2.138695 2.031013 0.744911 6 7 0 1.551834 -1.018682 0.226076 7 7 0 -1.836914 2.740401 -0.362814 8 7 0 -3.519374 3.728113 0.763310 9 7 0 8.662042 0.908749 -1.677673 10 6 0 -1.555352 -0.206450 -0.134775 11 6 0 -0.883252 -1.559368 0.254230 12 6 0 -1.436230 0.798080 1.034087 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800255 -2.502899 -0.946773 15 6 0 0.480490 -1.380388 0.864382 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507674 -0.230938 -1.770223 18 6 0 2.651609 -0.963618 1.052157 19 6 0 -5.296485 -1.126425 0.164173 20 6 0 -4.838466 -0.441987 -2.116410 21 6 0 -3.143263 2.630358 1.400130 22 6 0 2.402606 -1.301796 2.359317 23 6 0 -5.711747 -0.886724 -1.136798 24 6 0 3.948695 -0.565168 0.487649 25 6 0 -2.694774 3.745801 -0.308706 26 6 0 5.110006 -0.509804 1.272887 27 6 0 4.036728 -0.229557 -0.871134 28 6 0 6.322524 -0.131791 0.722076 29 6 0 5.244373 0.149942 -1.433828 30 6 0 6.396702 0.200962 -0.638274 31 6 0 7.645474 0.591161 -1.211240 32 1 0 -1.524009 -2.012513 1.016872 33 1 0 -0.379415 1.029948 1.189504 34 1 0 -1.852713 0.390277 1.955069 35 1 0 -0.145842 -2.084444 -1.712893 36 1 0 -1.791223 -2.664021 -1.378802 37 1 0 -0.399235 -3.470716 -0.634993 38 1 0 -1.068411 1.252714 -1.303726 39 1 0 -2.801783 0.108833 -2.519675 40 1 0 -5.983361 -1.475486 0.925886 41 1 0 -5.196842 -0.267893 -3.124667 42 1 0 -3.555744 2.243179 2.321518 43 1 0 3.085090 -1.341485 3.196205 44 1 0 -2.716524 4.514518 -1.069093 45 1 0 5.073552 -0.764608 2.326794 46 1 0 3.139915 -0.270859 -1.478760 47 1 0 7.214249 -0.092784 1.338420 48 1 0 5.301347 0.407572 -2.486090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055901 3.613507 6.179988 2.931819 0.000000 6 N 2.560020 5.332816 8.712129 3.122985 4.815581 7 N 5.912187 4.734296 6.521274 2.772882 1.349577 8 N 7.136042 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855695 15.789334 9.556300 11.125840 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653910 2.961042 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078981 6.374922 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015988 4.302564 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254762 9.968649 4.388112 5.657669 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808899 6.070222 4.200048 1.340778 22 C 1.710429 6.002463 10.143828 5.124276 5.859807 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636044 11.128795 5.189851 6.622888 25 C 7.053711 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708955 12.423359 6.535643 7.699232 27 C 4.973003 8.083986 11.083465 4.944719 6.771826 28 C 6.072587 9.988706 13.530159 7.465370 8.733296 29 C 6.289889 9.446858 12.305426 6.114135 7.924330 30 C 6.761257 10.325270 13.481424 7.288102 8.838285 31 C 8.185532 11.716901 14.742037 8.515701 10.081153 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256692 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344583 3.353684 2.058709 35 H 4.383504 4.939813 6.928036 2.532645 5.191266 36 H 4.786753 3.886270 5.438051 3.107211 5.164711 37 H 3.830549 4.584618 7.059769 3.847754 5.932864 38 H 5.192008 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933701 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436313 6.098985 4.874894 2.130430 43 H 2.445228 6.812811 11.103300 6.168651 6.683600 44 H 7.988056 6.365397 7.067433 4.607547 3.129264 45 H 4.428415 8.666799 12.651801 7.013063 7.895211 46 H 4.905287 7.481564 10.171300 4.051946 6.173091 47 H 6.770904 10.836253 14.517119 8.492512 9.609387 48 H 7.114108 9.936757 12.434222 6.290359 8.272191 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966909 2.252643 0.000000 9 N 7.608832 10.738338 12.739471 0.000000 10 C 3.231801 2.969042 4.488288 10.393236 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589154 2.425797 3.605261 10.456624 1.545803 13 C 4.670000 3.409157 4.386775 11.831904 1.533403 14 C 3.018410 5.376604 7.010243 10.085070 2.550135 15 C 1.298477 4.884391 6.488907 8.867919 2.553644 16 C 5.520081 4.296380 4.661409 12.931010 2.574526 17 C 5.495850 3.687966 4.700321 12.223316 2.546930 18 C 1.376571 5.989052 7.757371 6.861708 4.436286 19 C 6.849446 5.215236 5.204194 14.225851 3.864169 20 C 6.830501 4.712962 5.236653 13.575003 3.842030 21 C 6.061174 2.196960 1.323656 12.320798 3.595119 22 C 2.314019 6.459326 7.932028 7.769449 4.804759 23 C 7.391512 5.363713 5.451021 14.495589 4.329254 24 C 2.453373 6.717391 8.618602 5.392281 5.550732 25 C 6.404683 1.322755 1.352588 11.785594 4.116895 26 C 3.743709 7.842133 9.627347 4.830638 6.819130 27 C 2.828655 6.601418 8.685001 4.831126 5.640400 28 C 4.877712 8.717965 10.571826 3.509255 7.924689 29 C 4.213764 7.615916 9.717714 3.509376 6.931869 30 C 5.070245 8.620735 10.617617 2.590961 7.978387 31 C 6.464513 9.759854 11.764061 1.162684 9.297858 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975701 2.731235 4.161859 9.485955 2.159913 34 H 4.070076 3.300896 3.916529 11.136683 2.193617 35 H 2.788827 5.287869 7.162270 9.302649 2.829140 36 H 4.056945 5.499282 6.959492 11.051008 2.764579 37 H 3.249705 6.381142 7.969545 10.117986 3.498893 38 H 3.790147 1.920709 4.050612 9.743709 1.932024 39 H 5.269196 3.536689 4.938838 11.522505 2.709380 40 H 7.581396 6.052064 5.759784 15.064891 4.726809 41 H 7.572040 5.288362 5.822227 13.983811 4.712078 42 H 6.412329 3.226026 2.152757 12.924726 4.004451 43 H 3.358086 7.318097 8.674027 7.740842 5.823868 44 H 7.107224 2.102387 2.149581 11.951724 4.950637 45 H 4.108536 8.202050 9.821782 5.631443 7.093182 46 H 2.446980 5.922994 8.084849 5.650215 4.884258 47 H 5.844445 9.635594 11.407921 3.492276 8.893206 48 H 4.842406 7.804176 9.969438 3.492706 7.274615 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570816 3.635095 1.396263 3.629049 4.916079 18 C 3.672445 4.451329 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831663 5.824795 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571912 6.187086 4.757226 2.436296 23 C 5.069691 5.082455 2.795945 5.174059 6.526272 24 C 4.938687 5.581617 7.045899 5.325870 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679879 8.326094 6.620461 4.728341 27 C 5.219296 5.885505 7.081135 5.345111 4.121074 28 C 7.360711 7.820503 9.434412 7.690331 5.975668 29 C 6.581722 7.151303 8.351138 6.619087 5.506201 30 C 7.542749 8.031698 9.450558 7.694299 6.305570 31 C 8.916925 9.357438 10.751297 8.998527 7.715711 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537445 1.091009 2.744145 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762739 3.868982 2.130448 3.647093 4.943980 40 H 5.144830 5.084999 3.426304 5.605981 6.464844 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616464 43 H 4.944738 5.449296 7.188718 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818383 8.580521 6.945466 4.859429 46 H 4.566113 5.328990 6.253283 4.559600 3.714015 47 H 8.300353 8.701553 10.409955 8.675427 6.872128 48 H 7.044677 7.611772 8.613068 6.933245 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286135 6.827759 4.503041 4.967804 22 C 6.654633 7.289119 1.372965 8.007835 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918061 7.797893 1.469648 9.267848 9.165724 25 C 4.878312 4.314081 7.253577 5.543564 5.039919 26 C 9.117102 9.143451 2.509658 10.483536 10.510187 27 C 8.136412 7.597787 2.481219 9.433192 8.964648 28 C 10.316850 10.141705 3.778426 11.674842 11.520457 29 C 9.457604 8.766787 3.760660 10.737430 10.123237 30 C 10.474949 9.978202 4.270776 11.795614 11.350210 31 C 11.821738 11.197367 5.699034 13.127687 12.559279 32 H 2.736696 3.857051 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630465 5.466153 5.742717 34 H 2.891524 4.123422 4.789279 4.167405 5.117062 35 H 4.547001 3.839360 4.089925 5.565096 4.988106 36 H 3.345341 3.003217 5.342255 4.126964 3.842810 37 H 4.526212 4.631123 4.294143 5.487934 5.574456 38 H 4.015140 2.892896 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781831 7.101130 4.363318 5.343285 43 H 7.573204 8.328461 2.219827 8.915732 9.582052 44 H 5.764072 4.861775 7.957796 6.324348 5.492400 45 H 9.227918 9.524064 2.744105 10.599317 10.867118 46 H 7.388454 6.654096 2.669064 8.637365 8.005651 47 H 11.240178 11.164335 4.653813 12.608161 12.542955 48 H 9.807957 8.861095 4.628225 11.031368 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831978 2.536957 9.801345 0.000000 25 C 2.089372 7.653749 5.590004 7.959543 0.000000 26 C 8.831380 3.022846 11.093196 1.402964 9.029186 27 C 8.055435 3.775694 9.774212 1.402382 7.837916 28 C 9.883843 4.406271 12.200370 2.424425 9.869645 29 C 9.194358 4.956927 11.009063 2.425332 8.787841 30 C 10.053258 5.215040 12.167421 2.801321 9.763680 31 C 11.286028 6.619655 13.438937 4.229598 10.848367 32 H 4.932051 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665783 3.870578 34 H 2.644133 4.597202 5.107105 6.059912 4.134403 35 H 6.395686 4.867239 5.722387 4.890380 6.516176 36 H 6.130329 5.780778 4.311364 6.390265 6.561047 37 H 6.992462 4.639010 5.928879 5.348554 7.579847 38 H 3.676106 5.656091 5.115235 5.628949 3.138567 39 H 4.673283 7.271871 3.372147 7.420730 4.257625 40 H 5.014880 8.509368 2.162193 9.983310 6.292922 41 H 5.752463 9.428396 2.144692 9.837583 5.504518 42 H 1.081204 6.933269 5.138539 8.219884 3.149161 43 H 7.602224 1.080621 9.816622 2.946992 8.460007 44 H 3.135160 8.472838 6.176517 8.523602 1.081474 45 H 8.938711 2.724625 11.328462 2.165072 9.361439 46 H 7.495559 4.041942 8.879648 2.146511 7.179568 47 H 10.709686 5.065160 13.184779 3.407462 10.753441 48 H 9.557977 5.899373 11.170677 3.408667 8.934356 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516192 8.389080 33 H 5.701889 5.033379 6.817926 6.267637 7.067090 34 H 7.053720 6.561793 8.284161 7.868355 8.649516 35 H 6.246464 4.652210 7.182039 5.841641 7.013043 36 H 7.700589 6.336352 8.755500 7.577666 8.706241 37 H 6.539017 5.498967 7.627064 6.752600 7.724377 38 H 6.922300 5.333546 7.787596 6.409701 7.568152 39 H 8.795604 7.042545 9.686064 8.119198 9.389371 40 H 11.140725 10.255916 12.380706 11.587592 12.590594 41 H 11.208395 9.504667 12.145442 10.585485 11.866434 42 H 9.152801 8.599598 10.284886 9.794198 10.582165 43 H 2.913955 4.322644 4.250371 5.322036 5.296145 44 H 9.590789 8.255413 10.319925 9.086167 10.091742 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387786 3.255222 0.000000 34 H 10.014061 2.600319 1.779291 0.000000 35 H 8.253189 3.058780 4.263555 4.742530 0.000000 36 H 9.983764 2.497022 4.715380 4.521860 1.776177 37 H 9.030407 2.473890 4.856456 4.871169 1.774211 38 H 8.739450 4.031682 2.596254 3.461022 3.486427 39 H 10.539916 4.317405 4.524857 4.582934 3.537709 40 H 13.949319 4.492494 6.144177 4.647854 6.435108 41 H 13.012465 5.803943 6.595761 6.117198 5.550276 42 H 11.860726 4.892950 3.583636 2.543196 6.828778 43 H 6.630068 5.142331 4.653315 5.377854 5.923694 44 H 11.080791 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852240 7.031720 6.730759 46 H 4.595074 5.568998 4.604066 6.095459 3.760334 47 H 2.674790 8.952425 7.677658 9.100736 8.212682 48 H 2.674674 8.044442 6.794733 8.420497 6.039855 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164103 4.705043 2.406569 0.000000 40 H 4.929323 6.131864 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394256 7.166108 4.506688 5.344253 4.655060 43 H 6.816027 5.599306 6.650626 8.332466 9.349284 44 H 7.244551 8.325997 3.662061 4.639129 7.108609 45 H 8.028969 6.785764 7.414443 9.288276 11.167955 46 H 5.482093 4.845267 4.479054 6.044125 9.511447 47 H 9.751568 8.559785 8.797372 10.735289 13.276256 48 H 7.808029 7.138929 6.533457 8.108704 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473606 7.597077 0.000000 44 H 5.766178 4.166474 9.281393 0.000000 45 H 11.638133 9.138466 2.245583 10.004324 0.000000 46 H 8.497678 8.099034 4.796306 7.574004 4.297090 47 H 13.190336 11.064174 4.696868 11.209085 2.451696 48 H 10.539260 10.243564 6.345035 9.119272 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633463559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2404 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000390 -0.000002932 -0.000001881 2 9 0.000000313 -0.000002235 -0.000000684 3 9 -0.000000082 0.000001194 -0.000000216 4 8 -0.000000202 0.000001318 0.000000554 5 7 -0.000000071 -0.000001053 0.000002786 6 7 0.000000146 -0.000000162 -0.000001210 7 7 -0.000000164 0.000000321 0.000003402 8 7 -0.000000103 -0.000001212 0.000004888 9 7 -0.000000258 0.000002463 -0.000000002 10 6 0.000000034 0.000000024 0.000000079 11 6 0.000000106 -0.000000371 -0.000001592 12 6 0.000000090 -0.000001341 0.000001209 13 6 -0.000000008 0.000000345 -0.000000012 14 6 0.000000040 0.000001001 -0.000002665 15 6 0.000000285 -0.000000957 -0.000001559 16 6 0.000000069 -0.000000804 -0.000000421 17 6 -0.000000248 0.000001784 0.000000268 18 6 0.000000132 -0.000001058 -0.000001446 19 6 0.000000087 -0.000000549 -0.000000496 20 6 -0.000000253 0.000002088 0.000000254 21 6 -0.000000055 -0.000001721 0.000003529 22 6 0.000000401 -0.000002563 -0.000001713 23 6 -0.000000125 0.000000912 -0.000000172 24 6 0.000000093 -0.000000329 -0.000001064 25 6 -0.000000331 0.000000185 0.000004766 26 6 0.000000163 -0.000001147 -0.000001151 27 6 -0.000000109 0.000001221 -0.000000682 28 6 0.000000107 -0.000000434 -0.000000873 29 6 -0.000000203 0.000001940 -0.000000386 30 6 -0.000000077 0.000001141 -0.000000536 31 6 -0.000000253 0.000001839 -0.000000186 32 1 0.000000246 -0.000001288 -0.000001983 33 1 0.000000094 -0.000001403 0.000001333 34 1 0.000000222 -0.000002383 0.000000803 35 1 -0.000000098 0.000001936 -0.000002249 36 1 -0.000000013 0.000001445 -0.000002705 37 1 0.000000134 0.000000683 -0.000003812 38 1 -0.000000263 0.000001420 0.000001694 39 1 -0.000000331 0.000002688 0.000000602 40 1 0.000000220 -0.000001466 -0.000000797 41 1 -0.000000396 0.000003226 0.000000485 42 1 0.000000174 -0.000002904 0.000003120 43 1 0.000000507 -0.000003487 -0.000001825 44 1 -0.000000429 0.000001022 0.000005636 45 1 0.000000357 -0.000002351 -0.000001432 46 1 -0.000000165 0.000001870 -0.000000597 47 1 0.000000183 -0.000001081 -0.000000939 48 1 -0.000000355 0.000003162 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000020 Search for a local minimum. Step number 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 28 29 23 30 31 32 33 34 35 36 37 38 39 126 DE= -3.05D-11 DEPred=-2.60D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 1 Eigenvalues --- 0.00061 0.00164 0.00278 0.00304 0.00487 Eigenvalues --- 0.00544 0.01021 0.01232 0.01463 0.01523 Eigenvalues --- 0.01815 0.01881 0.01922 0.02017 0.02067 Eigenvalues --- 0.02096 0.02139 0.02171 0.02172 0.02183 Eigenvalues --- 0.02194 0.02208 0.02219 0.02232 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03381 0.03962 0.04627 Eigenvalues --- 0.04879 0.05125 0.05407 0.05603 0.05672 Eigenvalues --- 0.05777 0.05972 0.06118 0.06779 0.07231 Eigenvalues --- 0.07544 0.08449 0.08849 0.09291 0.11881 Eigenvalues --- 0.12440 0.14227 0.14432 0.15055 0.15435 Eigenvalues --- 0.15949 0.15973 0.16000 0.16006 0.16032 Eigenvalues --- 0.16037 0.16054 0.16235 0.16319 0.16903 Eigenvalues --- 0.18714 0.18846 0.20285 0.21307 0.21423 Eigenvalues --- 0.21906 0.22435 0.22725 0.23362 0.23530 Eigenvalues --- 0.24042 0.24455 0.24553 0.24803 0.24988 Eigenvalues --- 0.25172 0.25770 0.25951 0.27059 0.27444 Eigenvalues --- 0.28010 0.28541 0.30009 0.30437 0.31029 Eigenvalues --- 0.32739 0.32959 0.33841 0.34455 0.34483 Eigenvalues --- 0.34511 0.34618 0.34772 0.35131 0.35271 Eigenvalues --- 0.35398 0.35425 0.35457 0.35518 0.35599 Eigenvalues --- 0.35745 0.35800 0.36010 0.36080 0.36182 Eigenvalues --- 0.37812 0.41056 0.42025 0.42559 0.42974 Eigenvalues --- 0.43474 0.43567 0.45259 0.45840 0.46186 Eigenvalues --- 0.46365 0.46510 0.47401 0.47737 0.47993 Eigenvalues --- 0.48327 0.49386 0.50461 0.51395 0.52168 Eigenvalues --- 0.53280 0.55066 0.55730 0.57451 0.61114 Eigenvalues --- 0.63589 0.64971 1.27590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.34421883D-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: 0.71422 0.28578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 -0.00000 0.00000 0.00000 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D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000011 0.000004 NO Predicted change in Energy=-2.619630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699191 2.560508 2 9 0 -3.564199 -1.141145 1.726114 3 9 0 -6.997826 -1.095858 -1.446828 4 8 0 -0.865138 0.299110 -1.248619 5 7 0 -2.138688 2.031011 0.744909 6 7 0 1.551832 -1.018683 0.226074 7 7 0 -1.836909 2.740399 -0.362817 8 7 0 -3.519363 3.728115 0.763313 9 7 0 8.662040 0.908763 -1.677663 10 6 0 -1.555352 -0.206453 -0.134779 11 6 0 -0.883254 -1.559371 0.254225 12 6 0 -1.436224 0.798077 1.034082 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800258 -2.502902 -0.946779 15 6 0 0.480489 -1.380394 0.864377 16 6 0 -3.962136 -0.902172 0.458138 17 6 0 -3.507678 -0.230938 -1.770222 18 6 0 2.651607 -0.963623 1.052154 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838471 -0.441984 -2.116405 21 6 0 -3.143253 2.630359 1.400132 22 6 0 2.402605 -1.301811 2.359312 23 6 0 -5.711751 -0.886718 -1.136791 24 6 0 3.948693 -0.565168 0.487649 25 6 0 -2.694767 3.745801 -0.308706 26 6 0 5.109999 -0.509786 1.272893 27 6 0 4.036731 -0.229572 -0.871137 28 6 0 6.322517 -0.131769 0.722085 29 6 0 5.244375 0.149931 -1.433829 30 6 0 6.396700 0.200969 -0.638269 31 6 0 7.645472 0.591172 -1.211233 32 1 0 -1.524011 -2.012517 1.016867 33 1 0 -0.379409 1.029943 1.189497 34 1 0 -1.852706 0.390275 1.955066 35 1 0 -0.145844 -2.084447 -1.712898 36 1 0 -1.791226 -2.664022 -1.378809 37 1 0 -0.399240 -3.470720 -0.635000 38 1 0 -1.068411 1.252710 -1.303731 39 1 0 -2.801788 0.108832 -2.519676 40 1 0 -5.983361 -1.475479 0.925894 41 1 0 -5.196850 -0.267889 -3.124661 42 1 0 -3.555731 2.243181 2.321520 43 1 0 3.085089 -1.341506 3.196200 44 1 0 -2.716517 4.514518 -1.069093 45 1 0 5.073541 -0.764576 2.326803 46 1 0 3.139922 -0.270888 -1.478768 47 1 0 7.214238 -0.092747 1.338433 48 1 0 5.301353 0.407550 -2.486093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055906 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122985 4.815575 7 N 5.912194 4.734295 6.521273 2.772882 1.349577 8 N 7.136047 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855690 15.789338 9.556300 11.125827 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417631 2.906574 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254757 9.968649 4.388114 5.657664 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937857 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124281 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128796 5.189852 6.622880 25 C 7.053717 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423356 6.535640 7.699213 27 C 4.973003 8.083985 11.083470 4.944726 6.771826 28 C 6.072587 9.988697 13.530158 7.465367 8.733277 29 C 6.289889 9.446857 12.305431 6.114140 7.924328 30 C 6.761257 10.325265 13.481426 7.288103 8.838274 31 C 8.185532 11.716896 14.742040 8.515701 10.081141 32 H 2.767225 2.329096 6.072289 3.303053 4.099014 33 H 3.256700 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308003 6.344583 3.353684 2.058709 35 H 4.383502 4.939816 6.928042 2.532644 5.191266 36 H 4.786751 3.886275 5.438055 3.107208 5.164711 37 H 3.830544 4.584621 7.059771 3.847753 5.932864 38 H 5.192014 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843712 3.436312 6.098987 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168657 6.683603 44 H 7.988063 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666786 12.651795 7.013057 7.895185 46 H 4.905288 7.481568 10.171308 4.051958 6.173102 47 H 6.770904 10.836242 14.517116 8.492508 9.609362 48 H 7.114109 9.936758 12.434231 6.290366 8.272195 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738326 12.739454 0.000000 10 C 3.231799 2.969042 4.488288 10.393233 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589147 2.425797 3.605261 10.456614 1.545803 13 C 4.670000 3.409157 4.386776 11.831904 1.533403 14 C 3.018413 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661409 12.931008 2.574527 17 C 5.495851 3.687967 4.700323 12.223319 2.546930 18 C 1.376571 5.989049 7.757364 6.861708 4.436285 19 C 6.849445 5.215236 5.204194 14.225850 3.864169 20 C 6.830502 4.712962 5.236654 13.575007 3.842030 21 C 6.061167 2.196960 1.323656 12.320782 3.595120 22 C 2.314019 6.459329 7.932028 7.769449 4.804760 23 C 7.391512 5.363712 5.451022 14.495591 4.329254 24 C 2.453373 6.717385 8.618592 5.392281 5.550730 25 C 6.404678 1.322755 1.352588 11.785580 4.116895 26 C 3.743710 7.842116 9.627324 4.830638 6.819124 27 C 2.828655 6.601421 8.685002 4.831126 5.640403 28 C 4.877713 8.717947 10.571802 3.509255 7.924684 29 C 4.213764 7.615916 9.717713 3.509375 6.931870 30 C 5.070246 8.620725 10.617603 2.590961 7.978385 31 C 6.464513 9.759843 11.764046 1.162684 9.297855 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731235 4.161859 9.485942 2.159913 34 H 4.070068 3.300896 3.916529 11.136671 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056948 5.499281 6.959494 11.051013 2.764578 37 H 3.249710 6.381142 7.969546 10.117995 3.498893 38 H 3.790146 1.920710 4.050612 9.743706 1.932024 39 H 5.269197 3.536690 4.938840 11.522510 2.709380 40 H 7.581395 6.052063 5.759784 15.064890 4.726809 41 H 7.572042 5.288363 5.822229 13.983817 4.712078 42 H 6.412320 3.226026 2.152757 12.924708 4.004451 43 H 3.358086 7.318102 8.674029 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951711 4.950637 45 H 4.108536 8.202026 9.821750 5.631443 7.093173 46 H 2.446980 5.923009 8.084863 5.650215 4.884265 47 H 5.844445 9.635571 11.407889 3.492276 8.893199 48 H 4.842406 7.804183 9.969444 3.492705 7.274619 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450323 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581609 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679864 8.326090 6.620468 4.728341 27 C 5.219296 5.885504 7.081139 5.345111 4.121075 28 C 7.360711 7.820488 9.434408 7.690338 5.975668 29 C 6.581723 7.151300 8.351141 6.619088 5.506202 30 C 7.542750 8.031688 9.450558 7.694303 6.305570 31 C 8.916926 9.357428 10.751297 8.998532 7.715712 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920042 6.387466 5.616462 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818362 8.580514 6.945475 4.859429 46 H 4.566114 5.328997 6.253291 4.559596 3.714016 47 H 8.300353 8.701534 10.409949 8.675435 6.872128 48 H 7.044678 7.611774 8.613074 6.933244 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286137 6.827752 4.503041 4.967805 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797895 1.469648 9.267846 9.165726 25 C 4.878312 4.314082 7.253574 5.543563 5.039919 26 C 9.117096 9.143450 2.509658 10.483531 10.510186 27 C 8.136414 7.597793 2.481219 9.433194 8.964654 28 C 10.316844 10.141704 3.778426 11.674837 11.520457 29 C 9.457606 8.766793 3.760660 10.737433 10.123244 30 C 10.474947 9.978205 4.270776 11.795613 11.350214 31 C 11.821736 11.197370 5.699034 13.127687 12.559283 32 H 2.736695 3.857049 4.305487 3.967847 4.823859 33 H 4.135685 4.487296 3.630458 5.466153 5.742717 34 H 2.891524 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839364 4.089926 5.565102 4.988111 36 H 3.345346 3.003217 5.342257 4.126970 3.842812 37 H 4.526215 4.631124 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781833 7.101122 4.363319 5.343287 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957793 6.324347 5.492400 45 H 9.227909 9.524060 2.744105 10.599308 10.867113 46 H 7.388460 6.654106 2.669064 8.637372 8.005661 47 H 11.240170 11.164332 4.653813 12.608155 12.542953 48 H 9.807961 8.861104 4.628225 11.031374 10.182064 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831968 2.536957 9.801346 0.000000 25 C 2.089372 7.653751 5.590004 7.959535 0.000000 26 C 8.831357 3.022845 11.093193 1.402964 9.029166 27 C 8.055435 3.775694 9.774217 1.402382 7.837919 28 C 9.883820 4.406271 12.200368 2.424425 9.869625 29 C 9.194355 4.956927 11.009068 2.425332 8.787842 30 C 10.053244 5.215040 12.167423 2.801321 9.763669 31 C 11.286013 6.619654 13.438940 4.229598 10.848354 32 H 4.932052 4.210176 4.841779 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665773 3.870579 34 H 2.644134 4.597199 5.107105 6.059902 4.134403 35 H 6.395687 4.867238 5.722393 4.890383 6.516176 36 H 6.130331 5.780777 4.311368 6.390268 6.561047 37 H 6.992463 4.639009 5.928881 5.348559 7.579847 38 H 3.676107 5.656095 5.115235 5.628948 3.138568 39 H 4.673285 7.271873 3.372147 7.420733 4.257627 40 H 5.014880 8.509364 2.162193 9.983307 6.292920 41 H 5.752465 9.428397 2.144692 9.837587 5.504519 42 H 1.081204 6.933265 5.138541 8.219872 3.149161 43 H 7.602225 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472842 6.176516 8.523596 1.081474 45 H 8.938680 2.724624 11.328456 2.165072 9.361411 46 H 7.495571 4.041942 8.879657 2.146511 7.179584 47 H 10.709656 5.065159 13.184776 3.407462 10.753413 48 H 9.557981 5.899373 11.170685 3.408667 8.934365 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701870 5.033377 6.817908 6.267632 7.067077 34 H 7.053703 6.561791 8.284144 7.868350 8.649504 35 H 6.246470 4.652210 7.182046 5.841642 7.013048 36 H 7.700595 6.336352 8.755506 7.577667 8.706246 37 H 6.539029 5.498967 7.627076 6.752601 7.724384 38 H 6.922293 5.333552 7.787589 6.409705 7.568150 39 H 8.795604 7.042552 9.686065 8.119206 9.389376 40 H 11.140719 10.255918 12.380700 11.587593 12.590592 41 H 11.208396 9.504675 12.145443 10.585493 11.866439 42 H 9.152777 8.599596 10.284861 9.794193 10.582149 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590770 8.255418 10.319905 9.086169 10.091731 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387773 3.255224 0.000000 34 H 10.014049 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263552 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030415 2.473889 4.856455 4.871169 1.774211 38 H 8.739448 4.031682 2.596254 3.461022 3.486426 39 H 10.539920 4.317403 4.524857 4.582934 3.537712 40 H 13.949317 4.492493 6.144177 4.647854 6.435113 41 H 13.012472 5.803940 6.595761 6.117198 5.550281 42 H 11.860710 4.892952 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653319 5.377853 5.923692 44 H 11.080779 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852216 7.031697 6.730767 46 H 4.595074 5.568998 4.604073 6.095464 3.760328 47 H 2.674790 8.952425 7.677636 9.100715 8.212691 48 H 2.674674 8.044442 6.794733 8.420496 6.039854 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344255 4.655060 43 H 6.816026 5.599303 6.650632 8.332469 9.349280 44 H 7.244551 8.325997 3.662062 4.639130 7.108607 45 H 8.028977 6.785781 7.414432 9.288273 11.167946 46 H 5.482089 4.845259 4.479069 6.044137 9.511453 47 H 9.751576 8.559800 8.797361 10.735288 13.276248 48 H 7.808029 7.138927 6.533466 8.108715 11.938686 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766179 4.166474 9.281399 0.000000 45 H 11.638131 9.138434 2.245582 10.004297 0.000000 46 H 8.497690 8.099043 4.796306 7.574022 4.297090 47 H 13.190336 11.064143 4.696868 11.209057 2.451696 48 H 10.539272 10.243565 6.345035 9.119283 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634288596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3349 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2238 2047. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000454 -0.000002911 -0.000001942 2 9 0.000000290 -0.000002224 -0.000000754 3 9 -0.000000140 0.000001183 -0.000000233 4 8 -0.000000149 0.000001368 0.000000576 5 7 -0.000000041 -0.000000993 0.000002713 6 7 0.000000113 -0.000000207 -0.000001258 7 7 -0.000000244 0.000000280 0.000003471 8 7 -0.000000138 -0.000001123 0.000004820 9 7 -0.000000322 0.000002443 0.000000033 10 6 -0.000000034 0.000000038 0.000000065 11 6 0.000000131 -0.000000370 -0.000001557 12 6 0.000000097 -0.000001302 0.000001207 13 6 -0.000000034 0.000000326 -0.000000006 14 6 0.000000031 0.000001033 -0.000002653 15 6 0.000000173 -0.000000970 -0.000001547 16 6 0.000000115 -0.000000811 -0.000000373 17 6 -0.000000224 0.000001787 0.000000294 18 6 0.000000200 -0.000001053 -0.000001358 19 6 0.000000078 -0.000000550 -0.000000496 20 6 -0.000000261 0.000002091 0.000000236 21 6 0.000000001 -0.000001836 0.000003543 22 6 0.000000412 -0.000002547 -0.000001701 23 6 -0.000000074 0.000000913 -0.000000146 24 6 0.000000092 -0.000000326 -0.000001041 25 6 -0.000000264 0.000000148 0.000004770 26 6 0.000000171 -0.000001167 -0.000001146 27 6 -0.000000114 0.000001235 -0.000000633 28 6 0.000000087 -0.000000472 -0.000000783 29 6 -0.000000290 0.000001967 -0.000000469 30 6 -0.000000158 0.000001095 -0.000000468 31 6 -0.000000024 0.000001918 -0.000000307 32 1 0.000000263 -0.000001284 -0.000001998 33 1 0.000000093 -0.000001408 0.000001347 34 1 0.000000225 -0.000002382 0.000000801 35 1 -0.000000096 0.000001925 -0.000002265 36 1 -0.000000018 0.000001442 -0.000002712 37 1 0.000000137 0.000000679 -0.000003815 38 1 -0.000000257 0.000001404 0.000001680 39 1 -0.000000349 0.000002684 0.000000602 40 1 0.000000211 -0.000001468 -0.000000796 41 1 -0.000000394 0.000003224 0.000000485 42 1 0.000000153 -0.000002920 0.000003155 43 1 0.000000506 -0.000003480 -0.000001825 44 1 -0.000000432 0.000001028 0.000005638 45 1 0.000000355 -0.000002377 -0.000001447 46 1 -0.000000181 0.000001889 -0.000000629 47 1 0.000000198 -0.000001106 -0.000000946 48 1 -0.000000349 0.000003187 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001528 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 0.000000023 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 29 23 30 31 32 33 34 35 36 37 38 39 127 DE= 4.05D-11 DEPred=-2.62D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 0 Eigenvalues --- 0.00062 0.00167 0.00277 0.00307 0.00484 Eigenvalues --- 0.00544 0.01021 0.01234 0.01458 0.01518 Eigenvalues --- 0.01815 0.01880 0.01919 0.02015 0.02068 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02182 Eigenvalues --- 0.02194 0.02208 0.02217 0.02232 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02520 0.02904 0.03371 0.03955 0.04672 Eigenvalues --- 0.04878 0.05125 0.05406 0.05602 0.05671 Eigenvalues --- 0.05770 0.05975 0.06130 0.06770 0.07225 Eigenvalues --- 0.07550 0.08447 0.08849 0.09289 0.11963 Eigenvalues --- 0.12449 0.14215 0.14429 0.15023 0.15439 Eigenvalues --- 0.15952 0.15977 0.16000 0.16006 0.16035 Eigenvalues --- 0.16039 0.16054 0.16260 0.16322 0.16896 Eigenvalues --- 0.18729 0.18814 0.20167 0.21351 0.21446 Eigenvalues --- 0.21906 0.22453 0.22727 0.23364 0.23548 Eigenvalues --- 0.24040 0.24471 0.24549 0.24818 0.24988 Eigenvalues --- 0.25174 0.25772 0.25948 0.27029 0.27452 Eigenvalues --- 0.28053 0.28527 0.29991 0.30450 0.31084 Eigenvalues --- 0.32739 0.32920 0.33850 0.34455 0.34483 Eigenvalues --- 0.34512 0.34622 0.34772 0.35127 0.35273 Eigenvalues --- 0.35400 0.35431 0.35457 0.35520 0.35599 Eigenvalues --- 0.35747 0.35798 0.36021 0.36078 0.36188 Eigenvalues --- 0.37825 0.41093 0.42037 0.42573 0.42962 Eigenvalues --- 0.43517 0.43563 0.45305 0.45842 0.46216 Eigenvalues --- 0.46401 0.46528 0.47404 0.47735 0.47996 Eigenvalues --- 0.48341 0.49419 0.50440 0.51510 0.52146 Eigenvalues --- 0.53386 0.55086 0.55747 0.57471 0.61209 Eigenvalues --- 0.63595 0.64988 1.27647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.01566410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38770 0.61230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 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0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.239158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699178 2.560512 2 9 0 -3.564201 -1.141147 1.726113 3 9 0 -6.997822 -1.095864 -1.446835 4 8 0 -0.865136 0.299114 -1.248615 5 7 0 -2.138693 2.031012 0.744911 6 7 0 1.551833 -1.018682 0.226075 7 7 0 -1.836913 2.740401 -0.362814 8 7 0 -3.519371 3.728113 0.763312 9 7 0 8.662043 0.908751 -1.677670 10 6 0 -1.555352 -0.206451 -0.134777 11 6 0 -0.883253 -1.559368 0.254228 12 6 0 -1.436228 0.798079 1.034085 13 6 0 -3.029948 -0.451154 -0.476844 14 6 0 -0.800255 -2.502900 -0.946775 15 6 0 0.480490 -1.380389 0.864380 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507676 -0.230937 -1.770223 18 6 0 2.651608 -0.963619 1.052156 19 6 0 -5.296485 -1.126424 0.164175 20 6 0 -4.838468 -0.441986 -2.116408 21 6 0 -3.143261 2.630358 1.400132 22 6 0 2.402606 -1.301800 2.359315 23 6 0 -5.711748 -0.886722 -1.136796 24 6 0 3.948695 -0.565168 0.487649 25 6 0 -2.694773 3.745801 -0.308705 26 6 0 5.110004 -0.509796 1.272889 27 6 0 4.036730 -0.229564 -0.871135 28 6 0 6.322522 -0.131783 0.722080 29 6 0 5.244374 0.149936 -1.433829 30 6 0 6.396702 0.200964 -0.638273 31 6 0 7.645474 0.591163 -1.211238 32 1 0 -1.524010 -2.012515 1.016870 33 1 0 -0.379413 1.029947 1.189502 34 1 0 -1.852711 0.390276 1.955068 35 1 0 -0.145842 -2.084444 -1.712895 36 1 0 -1.791224 -2.664021 -1.378805 37 1 0 -0.399236 -3.470716 -0.634996 38 1 0 -1.068411 1.252714 -1.303727 39 1 0 -2.801785 0.108833 -2.519675 40 1 0 -5.983361 -1.475485 0.925888 41 1 0 -5.196845 -0.267891 -3.124665 42 1 0 -3.555741 2.243178 2.321519 43 1 0 3.085090 -1.341490 3.196204 44 1 0 -2.716523 4.514518 -1.069091 45 1 0 5.073548 -0.764595 2.326798 46 1 0 3.139918 -0.270871 -1.478764 47 1 0 7.214245 -0.092770 1.338425 48 1 0 5.301350 0.407561 -2.486092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055902 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815580 7 N 5.912188 4.734295 6.521273 2.772882 1.349577 8 N 7.136042 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855694 15.789336 9.556301 11.125838 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653911 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657668 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002461 10.143827 5.124277 5.859806 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636043 11.128796 5.189852 6.622886 25 C 7.053712 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708952 12.423358 6.535642 7.699225 27 C 4.973003 8.083986 11.083467 4.944723 6.771828 28 C 6.072587 9.988703 13.530159 7.465369 8.733290 29 C 6.289889 9.446858 12.305428 6.114138 7.924332 30 C 6.761257 10.325269 13.481425 7.288103 8.838283 31 C 8.185532 11.716900 14.742038 8.515702 10.081151 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344583 3.353684 2.058709 35 H 4.383504 4.939814 6.928038 2.532644 5.191266 36 H 4.786753 3.886272 5.438052 3.107210 5.164711 37 H 3.830549 4.584619 7.059769 3.847754 5.932864 38 H 5.192009 4.597767 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436312 6.098985 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168653 6.683600 44 H 7.988057 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666794 12.651799 7.013060 7.895201 46 H 4.905287 7.481566 10.171304 4.051952 6.173098 47 H 6.770904 10.836249 14.517118 8.492511 9.609379 48 H 7.114108 9.936758 12.434226 6.290363 8.272195 6 7 8 9 10 6 N 0.000000 7 N 5.095203 0.000000 8 N 6.966908 2.252643 0.000000 9 N 7.608832 10.738336 12.739468 0.000000 10 C 3.231800 2.969042 4.488288 10.393236 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589152 2.425797 3.605261 10.456622 1.545803 13 C 4.670000 3.409157 4.386775 11.831905 1.533403 14 C 3.018411 5.376604 7.010243 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661409 12.931010 2.574527 17 C 5.495851 3.687966 4.700321 12.223318 2.546930 18 C 1.376571 5.989051 7.757369 6.861708 4.436285 19 C 6.849446 5.215236 5.204193 14.225851 3.864169 20 C 6.830502 4.712962 5.236653 13.575006 3.842030 21 C 6.061172 2.196960 1.323656 12.320795 3.595119 22 C 2.314019 6.459326 7.932027 7.769449 4.804759 23 C 7.391512 5.363713 5.451021 14.495591 4.329254 24 C 2.453373 6.717390 8.618600 5.392281 5.550731 25 C 6.404682 1.322755 1.352588 11.785592 4.116895 26 C 3.743709 7.842127 9.627339 4.830638 6.819128 27 C 2.828655 6.601421 8.685004 4.831126 5.640402 28 C 4.877712 8.717959 10.571819 3.509255 7.924687 29 C 4.213764 7.615919 9.717717 3.509376 6.931870 30 C 5.070245 8.620734 10.617615 2.590961 7.978387 31 C 6.464513 9.759853 11.764059 1.162684 9.297858 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975699 2.731235 4.161859 9.485953 2.159913 34 H 4.070074 3.300896 3.916529 11.136680 2.193617 35 H 2.788827 5.287870 7.162270 9.302650 2.829140 36 H 4.056946 5.499282 6.959493 11.051009 2.764578 37 H 3.249706 6.381142 7.969546 10.117988 3.498893 38 H 3.790147 1.920710 4.050612 9.743710 1.932024 39 H 5.269196 3.536690 4.938838 11.522508 2.709380 40 H 7.581396 6.052063 5.759783 15.064892 4.726809 41 H 7.572041 5.288362 5.822227 13.983814 4.712078 42 H 6.412326 3.226026 2.152757 12.924722 4.004451 43 H 3.358086 7.318098 8.674027 7.740842 5.823868 44 H 7.107223 2.102387 2.149581 11.951723 4.950637 45 H 4.108536 8.202041 9.821770 5.631443 7.093179 46 H 2.446980 5.923002 8.084858 5.650215 4.884262 47 H 5.844445 9.635587 11.407910 3.492276 8.893204 48 H 4.842406 7.804182 9.969444 3.492706 7.274617 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451327 5.905975 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581615 7.045899 5.325871 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679874 8.326093 6.620463 4.728341 27 C 5.219296 5.885506 7.081137 5.345110 4.121074 28 C 7.360711 7.820498 9.434411 7.690333 5.975667 29 C 6.581722 7.151304 8.351140 6.619087 5.506201 30 C 7.542749 8.031695 9.450558 7.694300 6.305570 31 C 8.916925 9.357436 10.751298 8.998528 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537446 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387465 5.616463 43 H 4.944738 5.449296 7.188718 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356939 6.818375 8.580518 6.945470 4.859429 46 H 4.566113 5.328995 6.253287 4.559598 3.714015 47 H 8.300353 8.701547 10.409953 8.675430 6.872127 48 H 7.044677 7.611775 8.613072 6.933244 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286136 6.827757 4.503040 4.967804 22 C 6.654632 7.289119 1.372965 8.007834 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918061 7.797894 1.469648 9.267847 9.165725 25 C 4.878312 4.314081 7.253577 5.543563 5.039919 26 C 9.117100 9.143451 2.509658 10.483534 10.510187 27 C 8.136413 7.597790 2.481219 9.433193 8.964651 28 C 10.316848 10.141705 3.778426 11.674840 11.520457 29 C 9.457606 8.766790 3.760660 10.737432 10.123240 30 C 10.474949 9.978204 4.270776 11.795614 11.350212 31 C 11.821738 11.197369 5.699034 13.127688 12.559281 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789277 4.167405 5.117062 35 H 4.547003 3.839361 4.089925 5.565098 4.988108 36 H 3.345342 3.003217 5.342256 4.126966 3.842811 37 H 4.526213 4.631123 4.294144 5.487935 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781832 7.101128 4.363318 5.343285 43 H 7.573203 8.328462 2.219827 8.915731 9.582052 44 H 5.764072 4.861775 7.957795 6.324348 5.492400 45 H 9.227915 9.524062 2.744105 10.599313 10.867116 46 H 7.388457 6.654100 2.669064 8.637368 8.005655 47 H 11.240175 11.164334 4.653813 12.608159 12.542954 48 H 9.807959 8.861100 4.628225 11.031371 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831976 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959541 0.000000 26 C 8.831372 3.022845 11.093195 1.402964 9.029180 27 C 8.055438 3.775693 9.774214 1.402382 7.837920 28 C 9.883836 4.406271 12.200369 2.424425 9.869640 29 C 9.194360 4.956927 11.009065 2.425332 8.787845 30 C 10.053256 5.215039 12.167422 2.801321 9.763678 31 C 11.286026 6.619654 13.438939 4.229598 10.848365 32 H 4.932051 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665781 3.870578 34 H 2.644134 4.597200 5.107105 6.059909 4.134403 35 H 6.395687 4.867239 5.722389 4.890381 6.516176 36 H 6.130330 5.780778 4.311366 6.390266 6.561047 37 H 6.992462 4.639010 5.928880 5.348555 7.579847 38 H 3.676106 5.656092 5.115235 5.628950 3.138568 39 H 4.673284 7.271872 3.372147 7.420731 4.257626 40 H 5.014880 8.509366 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837585 5.504518 42 H 1.081204 6.933267 5.138539 8.219881 3.149161 43 H 7.602223 1.080621 9.816621 2.946992 8.460007 44 H 3.135160 8.472839 6.176516 8.523601 1.081474 45 H 8.938700 2.724624 11.328460 2.165072 9.361429 46 H 7.495566 4.041942 8.879652 2.146511 7.179577 47 H 10.709676 5.065160 13.184778 3.407462 10.753432 48 H 9.557982 5.899373 11.170681 3.408667 8.934364 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516192 8.389080 33 H 5.701882 5.033380 6.817920 6.267637 7.067087 34 H 7.053714 6.561794 8.284155 7.868355 8.649513 35 H 6.246466 4.652209 7.182041 5.841641 7.013044 36 H 7.700591 6.336352 8.755502 7.577666 8.706242 37 H 6.539021 5.498966 7.627067 6.752599 7.724378 38 H 6.922298 5.333549 7.787594 6.409704 7.568152 39 H 8.795604 7.042548 9.686065 8.119202 9.389374 40 H 11.140723 10.255917 12.380704 11.587593 12.590594 41 H 11.208395 9.504671 12.145443 10.585488 11.866436 42 H 9.152793 8.599599 10.284878 9.794199 10.582161 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590783 8.255418 10.319920 9.086171 10.091741 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387783 3.255223 0.000000 34 H 10.014058 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263554 4.742530 0.000000 36 H 9.983765 2.497023 4.715380 4.521860 1.776177 37 H 9.030409 2.473890 4.856455 4.871169 1.774211 38 H 8.739451 4.031682 2.596254 3.461022 3.486427 39 H 10.539918 4.317405 4.524857 4.582934 3.537710 40 H 13.949319 4.492493 6.144177 4.647854 6.435110 41 H 13.012468 5.803942 6.595761 6.117198 5.550278 42 H 11.860723 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653315 5.377853 5.923694 44 H 11.080790 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852231 7.031711 6.730762 46 H 4.595074 5.568998 4.604071 6.095463 3.760331 47 H 2.674790 8.952425 7.677651 9.100729 8.212685 48 H 2.674674 8.044442 6.794736 8.420498 6.039853 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929325 6.131865 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394257 7.166108 4.506688 5.344253 4.655060 43 H 6.816027 5.599306 6.650627 8.332467 9.349283 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028972 6.785770 7.414439 9.288275 11.167952 46 H 5.482091 4.845262 4.479061 6.044131 9.511450 47 H 9.751571 8.559790 8.797368 10.735289 13.276253 48 H 7.808028 7.138927 6.533463 8.108709 11.938684 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597075 0.000000 44 H 5.766178 4.166474 9.281394 0.000000 45 H 11.638132 9.138454 2.245582 10.004314 0.000000 46 H 8.497683 8.099040 4.796306 7.574014 4.297090 47 H 13.190337 11.064164 4.696868 11.209076 2.451696 48 H 10.539265 10.243568 6.345035 9.119281 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633589299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2858 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2249 2086. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000445 -0.000002917 -0.000001944 2 9 0.000000292 -0.000002223 -0.000000753 3 9 -0.000000129 0.000001188 -0.000000228 4 8 -0.000000190 0.000001358 0.000000558 5 7 -0.000000000 -0.000001041 0.000002700 6 7 0.000000079 -0.000000163 -0.000001243 7 7 -0.000000256 0.000000272 0.000003501 8 7 -0.000000129 -0.000001089 0.000004808 9 7 -0.000000280 0.000002467 0.000000013 10 6 -0.000000003 0.000000030 0.000000076 11 6 0.000000124 -0.000000366 -0.000001552 12 6 0.000000072 -0.000001289 0.000001217 13 6 -0.000000046 0.000000325 -0.000000002 14 6 0.000000033 0.000001008 -0.000002651 15 6 0.000000195 -0.000000981 -0.000001553 16 6 0.000000128 -0.000000805 -0.000000382 17 6 -0.000000225 0.000001778 0.000000300 18 6 0.000000189 -0.000001059 -0.000001345 19 6 0.000000096 -0.000000545 -0.000000483 20 6 -0.000000251 0.000002093 0.000000235 21 6 0.000000018 -0.000001821 0.000003529 22 6 0.000000402 -0.000002577 -0.000001697 23 6 -0.000000097 0.000000918 -0.000000165 24 6 0.000000100 -0.000000331 -0.000001049 25 6 -0.000000300 0.000000157 0.000004774 26 6 0.000000201 -0.000001150 -0.000001150 27 6 -0.000000096 0.000001235 -0.000000688 28 6 0.000000103 -0.000000438 -0.000000885 29 6 -0.000000189 0.000001961 -0.000000406 30 6 -0.000000099 0.000001124 -0.000000498 31 6 -0.000000219 0.000001846 -0.000000211 32 1 0.000000260 -0.000001284 -0.000001999 33 1 0.000000084 -0.000001409 0.000001337 34 1 0.000000227 -0.000002381 0.000000799 35 1 -0.000000092 0.000001934 -0.000002264 36 1 -0.000000015 0.000001444 -0.000002709 37 1 0.000000136 0.000000680 -0.000003816 38 1 -0.000000252 0.000001399 0.000001682 39 1 -0.000000338 0.000002682 0.000000599 40 1 0.000000210 -0.000001464 -0.000000793 41 1 -0.000000396 0.000003223 0.000000484 42 1 0.000000153 -0.000002917 0.000003165 43 1 0.000000503 -0.000003490 -0.000001836 44 1 -0.000000434 0.000001023 0.000005641 45 1 0.000000351 -0.000002355 -0.000001432 46 1 -0.000000183 0.000001867 -0.000000619 47 1 0.000000172 -0.000001082 -0.000000946 48 1 -0.000000356 0.000003163 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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 23 30 31 32 33 34 35 36 37 38 39 128 DE= -6.46D-11 DEPred=-3.24D-12 R= 1.99D+01 Trust test= 1.99D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 -1 Eigenvalues --- 0.00061 0.00168 0.00276 0.00306 0.00488 Eigenvalues --- 0.00544 0.01020 0.01234 0.01460 0.01520 Eigenvalues --- 0.01814 0.01878 0.01921 0.02015 0.02067 Eigenvalues --- 0.02095 0.02138 0.02171 0.02172 0.02183 Eigenvalues --- 0.02193 0.02208 0.02218 0.02232 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02520 0.02908 0.03376 0.03968 0.04646 Eigenvalues --- 0.04882 0.05124 0.05407 0.05603 0.05671 Eigenvalues --- 0.05777 0.05962 0.06144 0.06770 0.07232 Eigenvalues --- 0.07562 0.08448 0.08843 0.09289 0.11897 Eigenvalues --- 0.12451 0.14242 0.14429 0.15033 0.15451 Eigenvalues --- 0.15951 0.15975 0.15999 0.16005 0.16035 Eigenvalues --- 0.16038 0.16054 0.16260 0.16319 0.16891 Eigenvalues --- 0.18708 0.18842 0.20257 0.21345 0.21462 Eigenvalues --- 0.21909 0.22456 0.22730 0.23364 0.23557 Eigenvalues --- 0.24047 0.24470 0.24551 0.24816 0.24988 Eigenvalues --- 0.25175 0.25773 0.25950 0.27025 0.27459 Eigenvalues --- 0.28059 0.28536 0.30004 0.30437 0.31064 Eigenvalues --- 0.32735 0.32924 0.33855 0.34455 0.34484 Eigenvalues --- 0.34512 0.34625 0.34772 0.35128 0.35280 Eigenvalues --- 0.35400 0.35431 0.35456 0.35520 0.35599 Eigenvalues --- 0.35748 0.35799 0.36023 0.36078 0.36194 Eigenvalues --- 0.37832 0.41097 0.42041 0.42582 0.42966 Eigenvalues --- 0.43526 0.43562 0.45311 0.45846 0.46190 Eigenvalues --- 0.46412 0.46517 0.47403 0.47734 0.47998 Eigenvalues --- 0.48341 0.49411 0.50454 0.51621 0.52147 Eigenvalues --- 0.53414 0.55080 0.55742 0.57491 0.61225 Eigenvalues --- 0.63611 0.64975 1.27664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.91146646D-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: 0.78457 0.21543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 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1.85527 A18 1.92047 0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 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0.00000 1.92677 A55 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 -0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 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0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91644 0.00000 0.00000 0.00001 0.00001 1.91645 D64 -1.25247 0.00000 0.00000 0.00001 0.00001 -1.25246 D65 -2.18635 0.00000 0.00000 0.00001 0.00001 -2.18634 D66 0.92793 0.00000 0.00000 0.00001 0.00001 0.92794 D67 -0.12143 0.00000 0.00000 0.00001 0.00001 -0.12141 D68 2.99285 0.00000 0.00000 0.00001 0.00001 2.99286 D69 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 -0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 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3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.324494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699202 2.560507 2 9 0 -3.564198 -1.141139 1.726117 3 9 0 -6.997828 -1.095854 -1.446820 4 8 0 -0.865137 0.299103 -1.248623 5 7 0 -2.138681 2.031012 0.744902 6 7 0 1.551830 -1.018685 0.226075 7 7 0 -1.836904 2.740395 -0.362826 8 7 0 -3.519352 3.728119 0.763305 9 7 0 8.662034 0.908783 -1.677658 10 6 0 -1.555351 -0.206456 -0.134781 11 6 0 -0.883255 -1.559375 0.254225 12 6 0 -1.436220 0.798076 1.034078 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502908 -0.946777 15 6 0 0.480488 -1.380399 0.864377 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507680 -0.230942 -1.770222 18 6 0 2.651606 -0.963627 1.052155 19 6 0 -5.296487 -1.126414 0.164185 20 6 0 -4.838474 -0.441987 -2.116402 21 6 0 -3.143243 2.630364 1.400126 22 6 0 2.402605 -1.301821 2.359311 23 6 0 -5.711753 -0.886716 -1.136785 24 6 0 3.948691 -0.565169 0.487651 25 6 0 -2.694759 3.745800 -0.308716 26 6 0 5.109999 -0.509797 1.272892 27 6 0 4.036726 -0.229557 -0.871132 28 6 0 6.322516 -0.131776 0.722085 29 6 0 5.244369 0.149951 -1.433823 30 6 0 6.396696 0.200979 -0.638265 31 6 0 7.645467 0.591187 -1.211228 32 1 0 -1.524013 -2.012518 1.016868 33 1 0 -0.379404 1.029941 1.189491 34 1 0 -1.852701 0.390277 1.955063 35 1 0 -0.145846 -2.084455 -1.712897 36 1 0 -1.791229 -2.664026 -1.378807 37 1 0 -0.399245 -3.470726 -0.634996 38 1 0 -1.068410 1.252703 -1.303738 39 1 0 -2.801790 0.108823 -2.519678 40 1 0 -5.983362 -1.475469 0.925902 41 1 0 -5.196853 -0.267894 -3.124659 42 1 0 -3.555720 2.243189 2.321517 43 1 0 3.085089 -1.341518 3.196199 44 1 0 -2.716509 4.514514 -1.069105 45 1 0 5.073544 -0.764601 2.326799 46 1 0 3.139914 -0.270865 -1.478761 47 1 0 7.214239 -0.092762 1.338430 48 1 0 5.301344 0.407582 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055913 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712129 3.122984 4.815569 7 N 5.912201 4.734294 6.521272 2.772882 1.349577 8 N 7.136053 4.963737 6.344696 4.780257 2.187867 9 N 9.345860 12.855684 15.789336 9.556295 11.125810 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906574 14 C 3.918415 4.078987 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254755 9.968648 4.388115 5.657660 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937863 3.808898 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124284 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636036 11.128796 5.189851 6.622872 25 C 7.053724 5.364572 6.576724 4.013808 2.088021 26 C 4.698071 8.708944 12.423357 6.535642 7.699211 27 C 4.973003 8.083980 11.083468 4.944719 6.771808 28 C 6.072587 9.988695 13.530158 7.465367 8.733272 29 C 6.289889 9.446851 12.305429 6.114132 7.924308 30 C 6.761257 10.325260 13.481425 7.288099 8.838260 31 C 8.185532 11.716891 14.742038 8.515697 10.081125 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256707 3.891589 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939818 6.928044 2.532643 5.191265 36 H 4.786748 3.886279 5.438057 3.107206 5.164712 37 H 3.830539 4.584623 7.059772 3.847753 5.932864 38 H 5.192019 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843717 3.436313 6.098990 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168660 6.683606 44 H 7.988070 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666786 12.651797 7.013063 7.895191 46 H 4.905287 7.481560 10.171306 4.051946 6.173077 47 H 6.770904 10.836240 14.517117 8.492510 9.609360 48 H 7.114108 9.936751 12.434228 6.290355 8.272169 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608832 10.738309 12.739431 0.000000 10 C 3.231796 2.969042 4.488289 10.393227 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589141 2.425797 3.605261 10.456601 1.545803 13 C 4.669998 3.409157 4.386777 11.831900 1.533403 14 C 3.018415 5.376603 7.010245 10.085080 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661410 12.931003 2.574527 17 C 5.495851 3.687967 4.700325 12.223317 2.546930 18 C 1.376571 5.989046 7.757360 6.861708 4.436284 19 C 6.849444 5.215235 5.204195 14.225847 3.864169 20 C 6.830502 4.712962 5.236657 13.575006 3.842030 21 C 6.061161 2.196960 1.323656 12.320762 3.595120 22 C 2.314019 6.459332 7.932030 7.769449 4.804762 23 C 7.391512 5.363712 5.451024 14.495589 4.329254 24 C 2.453373 6.717378 8.618583 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785559 4.116895 26 C 3.743709 7.842116 9.627321 4.830638 6.819124 27 C 2.828655 6.601402 8.684980 4.831126 5.640396 28 C 4.877712 8.717943 10.571795 3.509255 7.924682 29 C 4.213764 7.615895 9.717688 3.509376 6.931863 30 C 5.070245 8.620712 10.617586 2.590961 7.978380 31 C 6.464513 9.759827 11.764025 1.162684 9.297850 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975685 2.731236 4.161859 9.485927 2.159913 34 H 4.070062 3.300896 3.916529 11.136658 2.193617 35 H 2.788831 5.287868 7.162272 9.302659 2.829140 36 H 4.056950 5.499280 6.959495 11.051017 2.764578 37 H 3.249714 6.381141 7.969547 10.118004 3.498893 38 H 3.790143 1.920709 4.050613 9.743697 1.932024 39 H 5.269197 3.536691 4.938843 11.522508 2.709380 40 H 7.581394 6.052062 5.759784 15.064886 4.726809 41 H 7.572042 5.288363 5.822232 13.983816 4.712078 42 H 6.412314 3.226026 2.152757 12.924688 4.004452 43 H 3.358086 7.318107 8.674032 7.740842 5.823872 44 H 7.107214 2.102387 2.149581 11.951689 4.950637 45 H 4.108536 8.202035 9.821757 5.631443 7.093176 46 H 2.446980 5.922982 8.084835 5.650215 4.884255 47 H 5.844445 9.635572 11.407886 3.492276 8.893199 48 H 4.842406 7.804154 9.969412 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400231 2.450324 4.831669 5.824793 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174064 6.526272 24 C 4.938688 5.581603 7.045897 5.325876 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326090 6.620468 4.728341 27 C 5.219296 5.885490 7.081134 5.345117 4.121074 28 C 7.360711 7.820483 9.434407 7.690339 5.975668 29 C 6.581723 7.151284 8.351136 6.619095 5.506201 30 C 7.542750 8.031677 9.450554 7.694307 6.305570 31 C 8.916925 9.357416 10.751293 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647092 4.943982 40 H 5.144830 5.084998 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616460 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818366 8.580516 6.945473 4.859429 46 H 4.566113 5.328977 6.253284 4.559605 3.714015 47 H 8.300353 8.701532 10.409950 8.675435 6.872128 48 H 7.044677 7.611754 8.613067 6.933253 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286139 6.827748 4.503042 4.967808 22 C 6.654630 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797894 1.469648 9.267845 9.165726 25 C 4.878311 4.314083 7.253571 5.543563 5.039921 26 C 9.117095 9.143451 2.509658 10.483530 10.510187 27 C 8.136409 7.597790 2.481219 9.433191 8.964652 28 C 10.316843 10.141705 3.778426 11.674836 11.520457 29 C 9.457601 8.766789 3.760660 10.737429 10.123241 30 C 10.474944 9.978203 4.270776 11.795611 11.350213 31 C 11.821732 11.197368 5.699034 13.127684 12.559281 32 H 2.736694 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630454 5.466153 5.742717 34 H 2.891523 4.123422 4.789268 4.167404 5.117063 35 H 4.547008 3.839365 4.089927 5.565104 4.988114 36 H 3.345349 3.003216 5.342258 4.126973 3.842812 37 H 4.526216 4.631123 4.294148 5.487939 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781836 7.101116 4.363322 5.343290 43 H 7.573201 8.328464 2.219827 8.915728 9.582053 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227910 9.524063 2.744105 10.599309 10.867116 46 H 7.388454 6.654100 2.669064 8.637367 8.005657 47 H 11.240169 11.164334 4.653813 12.608154 12.542954 48 H 9.807954 8.861099 4.628225 11.031369 10.182059 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831958 2.536957 9.801345 0.000000 25 C 2.089372 7.653754 5.590005 7.959527 0.000000 26 C 8.831354 3.022845 11.093193 1.402964 9.029166 27 C 8.055415 3.775694 9.774214 1.402382 7.837898 28 C 9.883813 4.406271 12.200368 2.424425 9.869620 29 C 9.194333 4.956927 11.009065 2.425332 8.787818 30 C 10.053228 5.215040 12.167421 2.801321 9.763653 31 C 11.285995 6.619655 13.438938 4.229598 10.848335 32 H 4.932053 4.210175 4.841778 5.685542 6.023790 33 H 3.200708 3.813812 6.125282 4.665765 3.870579 34 H 2.644134 4.597199 5.107105 6.059895 4.134403 35 H 6.395688 4.867237 5.722395 4.890385 6.516176 36 H 6.130333 5.780776 4.311370 6.390270 6.561046 37 H 6.992463 4.639007 5.928882 5.348564 7.579847 38 H 3.676107 5.656099 5.115234 5.628946 3.138568 39 H 4.673288 7.271875 3.372147 7.420733 4.257629 40 H 5.014881 8.509363 2.162193 9.983305 6.292920 41 H 5.752468 9.428398 2.144692 9.837587 5.504521 42 H 1.081204 6.933265 5.138544 8.219862 3.149161 43 H 7.602227 1.080621 9.816620 2.946992 8.460016 44 H 3.135160 8.472845 6.176516 8.523588 1.081474 45 H 8.938686 2.724624 11.328458 2.165072 9.361420 46 H 7.495545 4.041942 8.879653 2.146511 7.179555 47 H 10.709653 5.065160 13.184776 3.407462 10.753413 48 H 9.557952 5.899373 11.170681 3.408667 8.934332 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701868 5.033358 6.817902 6.267613 7.067065 34 H 7.053700 6.561777 8.284139 7.868336 8.649494 35 H 6.246470 4.652216 7.182047 5.841649 7.013051 36 H 7.700595 6.336358 8.755507 7.577673 8.706249 37 H 6.539029 5.498978 7.627078 6.752614 7.724392 38 H 6.922295 5.333540 7.787588 6.409692 7.568143 39 H 8.795606 7.042549 9.686066 8.119202 9.389374 40 H 11.140718 10.255914 12.380698 11.587589 12.590589 41 H 11.208397 9.504674 12.145445 10.585491 11.866439 42 H 9.152773 8.599576 10.284853 9.794171 10.582133 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590771 8.255397 10.319901 9.086144 10.091715 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387759 3.255225 0.000000 34 H 10.014038 2.600322 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030424 2.473889 4.856454 4.871169 1.774211 38 H 8.739439 4.031682 2.596255 3.461022 3.486426 39 H 10.539918 4.317402 4.524858 4.582934 3.537712 40 H 13.949314 4.492492 6.144176 4.647853 6.435116 41 H 13.012471 5.803939 6.595762 6.117198 5.550283 42 H 11.860691 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653322 5.377853 5.923691 44 H 11.080760 6.955248 4.765036 5.186626 7.111201 45 H 4.579365 6.841124 5.852221 7.031700 6.730764 46 H 4.595074 5.568998 4.604048 6.095446 3.760339 47 H 2.674790 8.952425 7.677633 9.100712 8.212690 48 H 2.674674 8.044443 6.794709 8.420478 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164098 4.705042 2.406570 0.000000 40 H 4.929333 6.131869 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655062 43 H 6.816024 5.599301 6.650637 8.332471 9.349278 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028975 6.785776 7.414439 9.288277 11.167946 46 H 5.482097 4.845275 4.479050 6.044131 9.511448 47 H 9.751576 8.559800 8.797363 10.735291 13.276247 48 H 7.808036 7.138943 6.533447 8.108709 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766181 4.166474 9.281404 0.000000 45 H 11.638134 9.138437 2.245582 10.004306 0.000000 46 H 8.497687 8.099019 4.796306 7.573993 4.297090 47 H 13.190339 11.064138 4.696868 11.209058 2.451696 48 H 10.539269 10.243538 6.345035 9.119248 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635983705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3147 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000444 -0.000002888 -0.000001924 2 9 0.000000281 -0.000002229 -0.000000769 3 9 -0.000000133 0.000001179 -0.000000235 4 8 -0.000000166 0.000001370 0.000000580 5 7 0.000000014 -0.000000998 0.000002653 6 7 0.000000101 -0.000000222 -0.000001279 7 7 -0.000000249 0.000000291 0.000003520 8 7 -0.000000146 -0.000001085 0.000004780 9 7 -0.000000248 0.000002457 -0.000000003 10 6 -0.000000022 0.000000056 0.000000039 11 6 0.000000151 -0.000000388 -0.000001548 12 6 0.000000081 -0.000001277 0.000001202 13 6 -0.000000028 0.000000334 -0.000000009 14 6 0.000000029 0.000001022 -0.000002649 15 6 0.000000195 -0.000000978 -0.000001539 16 6 0.000000122 -0.000000817 -0.000000332 17 6 -0.000000233 0.000001791 0.000000282 18 6 0.000000190 -0.000001049 -0.000001341 19 6 0.000000086 -0.000000556 -0.000000493 20 6 -0.000000264 0.000002091 0.000000244 21 6 -0.000000016 -0.000001858 0.000003554 22 6 0.000000391 -0.000002554 -0.000001707 23 6 -0.000000070 0.000000919 -0.000000170 24 6 0.000000083 -0.000000325 -0.000001047 25 6 -0.000000271 0.000000128 0.000004785 26 6 0.000000226 -0.000001146 -0.000001142 27 6 -0.000000081 0.000001255 -0.000000699 28 6 0.000000106 -0.000000420 -0.000000963 29 6 -0.000000121 0.000001964 -0.000000371 30 6 -0.000000040 0.000001124 -0.000000530 31 6 -0.000000378 0.000001816 -0.000000141 32 1 0.000000258 -0.000001283 -0.000002000 33 1 0.000000098 -0.000001414 0.000001344 34 1 0.000000221 -0.000002393 0.000000816 35 1 -0.000000092 0.000001932 -0.000002268 36 1 -0.000000020 0.000001443 -0.000002712 37 1 0.000000136 0.000000683 -0.000003816 38 1 -0.000000263 0.000001393 0.000001692 39 1 -0.000000345 0.000002694 0.000000606 40 1 0.000000211 -0.000001474 -0.000000797 41 1 -0.000000393 0.000003227 0.000000493 42 1 0.000000142 -0.000002926 0.000003164 43 1 0.000000501 -0.000003478 -0.000001823 44 1 -0.000000432 0.000001027 0.000005648 45 1 0.000000342 -0.000002364 -0.000001425 46 1 -0.000000191 0.000001875 -0.000000622 47 1 0.000000161 -0.000001102 -0.000000943 48 1 -0.000000369 0.000003156 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000023 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 30 31 32 33 34 35 36 37 38 39 129 DE= 5.91D-11 DEPred=-1.32D-12 R=-4.46D+01 Trust test=-4.46D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 0 Eigenvalues --- 0.00061 0.00164 0.00281 0.00306 0.00485 Eigenvalues --- 0.00544 0.01020 0.01234 0.01457 0.01521 Eigenvalues --- 0.01816 0.01884 0.01921 0.02015 0.02069 Eigenvalues --- 0.02099 0.02139 0.02171 0.02172 0.02182 Eigenvalues --- 0.02194 0.02208 0.02218 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02904 0.03367 0.03962 0.04637 Eigenvalues --- 0.04876 0.05123 0.05411 0.05602 0.05671 Eigenvalues --- 0.05773 0.05955 0.06146 0.06790 0.07227 Eigenvalues --- 0.07552 0.08445 0.08842 0.09292 0.11959 Eigenvalues --- 0.12452 0.14221 0.14427 0.15054 0.15455 Eigenvalues --- 0.15954 0.15976 0.15999 0.16006 0.16036 Eigenvalues --- 0.16039 0.16054 0.16278 0.16322 0.16901 Eigenvalues --- 0.18731 0.18841 0.20248 0.21354 0.21463 Eigenvalues --- 0.21910 0.22455 0.22730 0.23366 0.23573 Eigenvalues --- 0.24046 0.24468 0.24548 0.24829 0.24988 Eigenvalues --- 0.25175 0.25774 0.25953 0.27020 0.27480 Eigenvalues --- 0.28082 0.28552 0.30002 0.30427 0.31072 Eigenvalues --- 0.32729 0.32919 0.33871 0.34455 0.34484 Eigenvalues --- 0.34514 0.34630 0.34772 0.35130 0.35283 Eigenvalues --- 0.35402 0.35435 0.35456 0.35522 0.35599 Eigenvalues --- 0.35747 0.35800 0.36035 0.36078 0.36223 Eigenvalues --- 0.37870 0.41055 0.42038 0.42596 0.42980 Eigenvalues --- 0.43540 0.43634 0.45310 0.45846 0.46196 Eigenvalues --- 0.46432 0.46530 0.47404 0.47734 0.48010 Eigenvalues --- 0.48363 0.49427 0.50463 0.51733 0.52151 Eigenvalues --- 0.53467 0.55082 0.55745 0.57529 0.61291 Eigenvalues --- 0.63635 0.64979 1.27660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.10423192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.09927029D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 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-3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000046 0.000004 NO Predicted change in Energy=-8.344328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699130 2.560521 2 9 0 -3.564207 -1.141175 1.726099 3 9 0 -6.997810 -1.095880 -1.446868 4 8 0 -0.865135 0.299141 -1.248595 5 7 0 -2.138719 2.031012 0.744935 6 7 0 1.551840 -1.018677 0.226073 7 7 0 -1.836935 2.740413 -0.362780 8 7 0 -3.519411 3.728102 0.763340 9 7 0 8.662064 0.908680 -1.677695 10 6 0 -1.555355 -0.206439 -0.134767 11 6 0 -0.883247 -1.559355 0.254230 12 6 0 -1.436247 0.798081 1.034105 13 6 0 -3.029947 -0.451150 -0.476846 14 6 0 -0.800245 -2.502878 -0.946779 15 6 0 0.480495 -1.380371 0.864382 16 6 0 -3.962137 -0.902189 0.458123 17 6 0 -3.507669 -0.230922 -1.770225 18 6 0 2.651614 -0.963601 1.052155 19 6 0 -5.296482 -1.126446 0.164151 20 6 0 -4.838457 -0.441977 -2.116421 21 6 0 -3.143298 2.630343 1.400152 22 6 0 2.402608 -1.301757 2.359319 23 6 0 -5.711740 -0.886732 -1.136819 24 6 0 3.948702 -0.565166 0.487643 25 6 0 -2.694803 3.745806 -0.308669 26 6 0 5.110005 -0.509762 1.272890 27 6 0 4.036747 -0.229611 -0.871153 28 6 0 6.322527 -0.131768 0.722075 29 6 0 5.244395 0.149869 -1.433852 30 6 0 6.396717 0.200928 -0.638289 31 6 0 7.645493 0.591108 -1.211259 32 1 0 -1.524001 -2.012510 1.016869 33 1 0 -0.379436 1.029956 1.189532 34 1 0 -1.852734 0.390267 1.955081 35 1 0 -0.145835 -2.084414 -1.712897 36 1 0 -1.791212 -2.664004 -1.378809 37 1 0 -0.399219 -3.470695 -0.635007 38 1 0 -1.068416 1.252739 -1.303700 39 1 0 -2.801777 0.108864 -2.519669 40 1 0 -5.983360 -1.475522 0.925856 41 1 0 -5.196830 -0.267872 -3.124677 42 1 0 -3.555784 2.243152 2.321532 43 1 0 3.085090 -1.341435 3.196210 44 1 0 -2.716551 4.514530 -1.069048 45 1 0 5.073542 -0.764520 2.326808 46 1 0 3.139941 -0.270943 -1.478787 47 1 0 7.214245 -0.092730 1.338426 48 1 0 5.301379 0.407455 -2.486124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744717 4.675404 0.000000 4 O 4.595101 4.267119 6.292464 0.000000 5 N 5.055876 3.613512 6.179986 2.931818 0.000000 6 N 2.560021 5.332825 8.712130 3.122988 4.815604 7 N 5.912159 4.734301 6.521275 2.772882 1.349577 8 N 7.136017 4.963745 6.344690 4.780255 2.187867 9 N 9.345860 12.855716 15.789338 9.556317 11.125902 10 C 3.848746 2.893448 5.668601 1.404503 2.473939 11 C 2.830176 3.086879 6.363680 2.390150 3.835067 12 C 3.653887 2.961044 6.377562 2.405375 1.448173 13 C 5.007998 2.369501 4.135282 2.417632 2.906572 14 C 3.918432 4.078971 6.374915 2.818974 5.020914 15 C 1.746932 4.142389 7.832487 3.015982 4.302566 16 C 5.222129 1.350269 3.589125 3.734635 3.465658 17 C 6.248909 3.613314 3.610235 2.745187 3.649164 18 C 2.535307 6.254771 9.968650 4.388107 5.657683 19 C 6.530305 2.332525 2.343253 4.864668 4.503146 20 C 7.395834 4.108229 2.353443 4.133965 4.646678 21 C 5.937830 3.808904 6.070217 4.200047 1.340778 22 C 1.710429 6.002469 10.143831 5.124262 5.859798 23 C 7.489977 3.587887 1.339347 4.990828 4.982038 24 C 3.975775 7.636057 11.128797 5.189853 6.622918 25 C 7.053683 5.364581 6.576724 4.013807 2.088021 26 C 4.698070 8.708963 12.423357 6.535634 7.699238 27 C 4.973003 8.084007 11.083471 4.944743 6.771894 28 C 6.072587 9.988718 13.530159 7.465367 8.733317 29 C 6.289889 9.446881 12.305432 6.114161 7.924405 30 C 6.761256 10.325289 13.481427 7.288115 8.838336 31 C 8.185532 11.716921 14.742040 8.515716 10.081211 32 H 2.767229 2.329093 6.072297 3.303054 4.099012 33 H 3.256660 3.891591 7.434559 2.591228 2.072404 34 H 3.393016 2.308005 6.344580 3.353684 2.058709 35 H 4.383514 4.939804 6.928025 2.532647 5.191267 36 H 4.786763 3.886254 5.438042 3.107217 5.164709 37 H 3.830571 4.584608 7.059764 3.847756 5.932864 38 H 5.191984 4.597769 6.379202 0.976581 2.438886 39 H 6.457611 4.491152 4.495443 2.324310 3.846029 40 H 6.933706 2.569918 2.608267 5.837285 5.206705 41 H 8.351581 5.192123 2.596954 4.754447 5.441582 42 H 5.843691 3.436317 6.098977 4.874893 2.130430 43 H 2.445228 6.812817 11.103303 6.168635 6.683586 44 H 7.988027 6.365404 7.067435 4.607547 3.129264 45 H 4.428413 8.666800 12.651797 7.013042 7.895190 46 H 4.905289 7.481591 10.171309 4.051989 6.173183 47 H 6.770903 10.836261 14.517117 8.492504 9.609394 48 H 7.114109 9.936785 12.434231 6.290397 8.272287 6 7 8 9 10 6 N 0.000000 7 N 5.095223 0.000000 8 N 6.966932 2.252643 0.000000 9 N 7.608832 10.738400 12.739550 0.000000 10 C 3.231810 2.969043 4.488287 10.393256 0.000000 11 C 2.494549 4.447272 5.930072 10.046716 1.559945 12 C 3.589177 2.425797 3.605261 10.456672 1.545803 13 C 4.670005 3.409159 4.386773 11.831919 1.533402 14 C 3.018400 5.376605 7.010241 10.085052 2.550135 15 C 1.298477 4.884390 6.488909 8.867919 2.553644 16 C 5.520086 4.296384 4.661412 12.931026 2.574526 17 C 5.495852 3.687965 4.700314 12.223324 2.546930 18 C 1.376571 5.989059 7.757385 6.861708 4.436289 19 C 6.849450 5.215240 5.204195 14.225863 3.864169 20 C 6.830502 4.712960 5.236646 13.575008 3.842030 21 C 6.061199 2.196960 1.323656 12.320871 3.595118 22 C 2.314019 6.459310 7.932019 7.769448 4.804753 23 C 7.391513 5.363714 5.451018 14.495596 4.329254 24 C 2.453373 6.717415 8.618635 5.392281 5.550741 25 C 6.404703 1.322755 1.352588 11.785667 4.116895 26 C 3.743710 7.842132 9.627354 4.830637 6.819130 27 C 2.828656 6.601487 8.685078 4.831126 5.640426 28 C 4.877713 8.717978 10.571851 3.509254 7.924694 29 C 4.213765 7.615993 9.717803 3.509375 6.931896 30 C 5.070246 8.620784 10.617679 2.590961 7.978404 31 C 6.464513 9.759911 11.764134 1.162684 9.297877 32 H 3.327741 4.958996 6.082809 10.933891 2.142228 33 H 2.975731 2.731234 4.161859 9.486012 2.159914 34 H 4.070100 3.300896 3.916529 11.136732 2.193617 35 H 2.788817 5.287872 7.162269 9.302631 2.829140 36 H 4.056938 5.499284 6.959488 11.050991 2.764578 37 H 3.249689 6.381143 7.969544 10.117953 3.498893 38 H 3.790155 1.920709 4.050611 9.743742 1.932024 39 H 5.269196 3.536685 4.938829 11.522512 2.709381 40 H 7.581401 6.052069 5.759788 15.064905 4.726809 41 H 7.572039 5.288360 5.822218 13.983811 4.712078 42 H 6.412355 3.226026 2.152757 12.924800 4.004449 43 H 3.358086 7.318075 8.674012 7.740841 5.823860 44 H 7.107241 2.102387 2.149581 11.951799 4.950637 45 H 4.108536 8.202020 9.821757 5.631443 7.093171 46 H 2.446981 5.923093 8.084952 5.650215 4.884296 47 H 5.844445 9.635593 11.407929 3.492276 8.893206 48 H 4.842407 7.804281 9.969555 3.492706 7.274650 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901889 3.066268 0.000000 15 C 1.504697 2.906606 3.871116 2.486085 0.000000 16 C 3.154838 3.098837 1.395199 3.812285 4.486722 17 C 3.570818 3.635093 1.396263 3.629049 4.916079 18 C 3.672444 4.451343 5.905978 4.275563 2.218719 19 C 4.435332 4.400232 2.450324 4.831654 5.824797 20 C 4.744703 4.799853 2.441106 4.682151 6.169037 21 C 4.896381 2.530849 3.609927 6.111297 5.431827 22 C 3.910831 4.571906 6.187084 4.757231 2.436296 23 C 5.069692 5.082454 2.795945 5.174053 6.526273 24 C 4.938687 5.581644 7.045905 5.325861 3.582591 25 C 5.634122 3.475066 4.213674 6.560686 6.142984 26 C 6.169148 6.679887 8.326093 6.620461 4.728341 27 C 5.219296 5.885561 7.081153 5.345087 4.121075 28 C 7.360711 7.820522 9.434415 7.690326 5.975668 29 C 6.581723 7.151362 8.351157 6.619062 5.506202 30 C 7.542749 8.031739 9.450570 7.694284 6.305570 31 C 8.916925 9.357484 10.751310 8.998510 7.715712 32 H 1.094319 2.812014 2.633800 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149919 2.579705 34 H 2.762938 1.089940 2.829855 4.230699 3.125498 35 H 2.165422 4.185685 3.537439 1.091009 2.744145 36 H 2.170591 4.234877 2.691602 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718734 38 H 3.220141 2.409844 2.726634 3.782059 3.746061 39 H 3.762742 3.868979 2.130448 3.647096 4.943979 40 H 5.144828 5.085000 3.426304 5.605971 6.464847 41 H 5.629559 5.707338 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920036 6.387461 5.616471 43 H 4.944738 5.449286 7.188715 5.797339 3.496120 44 H 6.481061 4.458074 5.010679 7.275384 6.979191 45 H 6.356939 6.818369 8.580513 6.945476 4.859428 46 H 4.566114 5.329065 6.253309 4.559565 3.714017 47 H 8.300353 8.701562 10.409954 8.675427 6.872127 48 H 7.044677 7.611846 8.613094 6.933212 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640658 6.814646 0.000000 19 C 1.384626 2.782738 7.999206 0.000000 20 C 2.758262 1.391184 8.149425 2.424726 0.000000 21 C 3.746559 4.286128 6.827777 4.503040 4.967796 22 C 6.654635 7.289114 1.372965 8.007839 8.555962 23 C 2.367528 2.385208 8.645414 1.386515 1.385659 24 C 7.918070 7.797894 1.469647 9.267854 9.165724 25 C 4.878316 4.314077 7.253587 5.543568 5.039915 26 C 9.117105 9.143446 2.509658 10.483539 10.510182 27 C 8.136429 7.597799 2.481219 9.433204 8.964655 28 C 10.316856 10.141703 3.778426 11.674847 11.520454 29 C 9.457623 8.766800 3.760660 10.737444 10.123245 30 C 10.474963 9.978208 4.270776 11.795624 11.350213 31 C 11.821752 11.197374 5.699034 13.127698 12.559283 32 H 2.736698 3.857057 4.305486 3.967852 4.823868 33 H 4.135685 4.487295 3.630482 5.466153 5.742716 34 H 2.891523 4.123420 4.789299 4.167404 5.117060 35 H 4.546992 3.839355 4.089921 5.565086 4.988099 36 H 3.345328 3.003218 5.342252 4.126951 3.842808 37 H 4.526205 4.631124 4.294137 5.487927 5.574455 38 H 4.015141 2.892896 4.929588 5.068694 4.212575 39 H 3.352001 1.084161 6.606631 3.866839 2.148046 40 H 2.152401 3.866126 8.651057 1.083443 3.410934 41 H 3.842302 2.165449 8.917849 3.400511 1.084124 42 H 3.678395 4.781823 7.101152 4.363315 5.343275 43 H 7.573207 8.328456 2.219827 8.915736 9.582049 44 H 5.764077 4.861772 7.957802 6.324353 5.492398 45 H 9.227915 9.524053 2.744105 10.599315 10.867108 46 H 7.388477 6.654115 2.669064 8.637382 8.005664 47 H 11.240181 11.164329 4.653813 12.608164 12.542949 48 H 9.807980 8.861115 4.628225 11.031386 10.182067 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040132 8.845217 0.000000 24 C 7.832013 2.536957 9.801348 0.000000 25 C 2.089372 7.653734 5.590005 7.959570 0.000000 26 C 8.831391 3.022844 11.093194 1.402964 9.029187 27 C 8.055509 3.775694 9.774220 1.402382 7.837991 28 C 9.883870 4.406270 12.200370 2.424425 9.869663 29 C 9.194440 4.956927 11.009072 2.425332 8.787927 30 C 10.053317 5.215039 12.167426 2.801321 9.763736 31 C 11.286096 6.619654 13.438944 4.229597 10.848433 32 H 4.932050 4.210178 4.841787 5.685540 6.023789 33 H 3.200709 3.813798 6.125281 4.665816 3.870578 34 H 2.644134 4.597204 5.107102 6.059942 4.134403 35 H 6.395686 4.867243 5.722377 4.890371 6.516177 36 H 6.130324 5.780782 4.311355 6.390257 6.561047 37 H 6.992460 4.639020 5.928874 5.348538 7.579847 38 H 3.676105 5.656074 5.115236 5.628958 3.138567 39 H 4.673275 7.271863 3.372147 7.420728 4.257618 40 H 5.014882 8.509375 2.162193 9.983318 6.292927 41 H 5.752454 9.428392 2.144692 9.837581 5.504512 42 H 1.081204 6.933270 5.138532 8.219921 3.149161 43 H 7.602214 1.080621 9.816624 2.946991 8.459986 44 H 3.135160 8.472820 6.176519 8.523626 1.081474 45 H 8.938693 2.724623 11.328457 2.165072 9.361408 46 H 7.495655 4.041942 8.879661 2.146511 7.179671 47 H 10.709698 5.065158 13.184777 3.407462 10.753442 48 H 9.558082 5.899373 11.170690 3.408667 8.934473 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137205 8.074162 7.516190 8.389078 33 H 5.701898 5.033449 6.817948 6.267709 7.067140 34 H 7.053735 6.561847 8.284185 7.868412 8.649558 35 H 6.246464 4.652185 7.182035 5.841616 7.013028 36 H 7.700589 6.336331 8.755495 7.577644 8.706228 37 H 6.539017 5.498926 7.627055 6.752557 7.724350 38 H 6.922292 5.333587 7.787597 6.409746 7.568176 39 H 8.795595 7.042555 9.686058 8.119210 9.389375 40 H 11.140730 10.255929 12.380713 11.587606 12.590605 41 H 11.208388 9.504671 12.145436 10.585489 11.866433 42 H 9.152818 8.599670 10.284917 9.794278 10.582225 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590786 8.255488 10.319939 9.086254 10.091797 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788922 0.000000 33 H 8.387840 3.255218 0.000000 34 H 10.014108 2.600316 1.779291 0.000000 35 H 8.253172 3.058780 4.263563 4.742532 0.000000 36 H 9.983748 2.497022 4.715382 4.521855 1.776177 37 H 9.030376 2.473890 4.856459 4.871169 1.774211 38 H 8.739480 4.031682 2.596254 3.461021 3.486430 39 H 10.539921 4.317412 4.524856 4.582931 3.537708 40 H 13.949331 4.492496 6.144177 4.647854 6.435096 41 H 13.012465 5.803950 6.595760 6.117194 5.550270 42 H 11.860795 4.892948 3.583637 2.543196 6.828777 43 H 6.630066 5.142333 4.653299 5.377853 5.923700 44 H 11.080858 6.955249 4.765034 5.186626 7.111202 45 H 4.579365 6.841125 5.852222 7.031714 6.730767 46 H 4.595074 5.568995 4.604159 6.095527 3.760294 47 H 2.674790 8.952424 7.677668 9.100750 8.212683 48 H 2.674674 8.044439 6.794822 8.420565 6.039820 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983585 4.817240 0.000000 39 H 3.164111 4.705048 2.406568 0.000000 40 H 4.929307 6.131854 6.047397 4.950192 0.000000 41 H 4.515278 6.282802 4.761514 2.498849 4.299288 42 H 6.394248 7.166105 4.506687 5.344244 4.655059 43 H 6.816033 5.599319 6.650605 8.332457 9.349292 44 H 7.244553 8.325998 3.662061 4.639123 7.108616 45 H 8.028978 6.785782 7.414416 9.288260 11.167957 46 H 5.482062 4.845207 4.479122 6.044145 9.511463 47 H 9.751568 8.559785 8.797363 10.735280 13.276261 48 H 7.807999 7.138872 6.533522 8.108724 11.938699 41 42 43 44 45 41 H 0.000000 42 H 6.217674 0.000000 43 H 10.473602 7.597073 0.000000 44 H 5.766174 4.166474 9.281368 0.000000 45 H 11.638122 9.138456 2.245580 10.004287 0.000000 46 H 8.497688 8.099125 4.796307 7.574110 4.297090 47 H 13.190327 11.064193 4.696866 11.209081 2.451696 48 H 10.539269 10.243664 6.345035 9.119395 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760697 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626650288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3063 364. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3472 3049. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000405 -0.000002853 -0.000001922 2 9 0.000000297 -0.000002220 -0.000000713 3 9 -0.000000114 0.000001191 -0.000000228 4 8 -0.000000295 0.000001310 0.000000600 5 7 -0.000000022 -0.000001068 0.000002700 6 7 0.000000066 -0.000000076 -0.000001168 7 7 -0.000000187 0.000000255 0.000003550 8 7 -0.000000122 -0.000001125 0.000004866 9 7 -0.000000301 0.000002488 0.000000021 10 6 0.000000111 0.000000022 -0.000000013 11 6 0.000000080 -0.000000374 -0.000001524 12 6 0.000000039 -0.000001275 0.000001247 13 6 -0.000000088 0.000000304 0.000000073 14 6 0.000000018 0.000000946 -0.000002655 15 6 0.000000269 -0.000001028 -0.000001618 16 6 0.000000153 -0.000000772 -0.000000483 17 6 -0.000000226 0.000001764 0.000000305 18 6 0.000000179 -0.000001035 -0.000001369 19 6 0.000000105 -0.000000541 -0.000000493 20 6 -0.000000223 0.000002097 0.000000223 21 6 0.000000035 -0.000001762 0.000003545 22 6 0.000000368 -0.000002696 -0.000001680 23 6 -0.000000130 0.000000911 -0.000000141 24 6 0.000000099 -0.000000328 -0.000001088 25 6 -0.000000361 0.000000173 0.000004714 26 6 0.000000244 -0.000001150 -0.000001163 27 6 -0.000000165 0.000001202 -0.000000664 28 6 0.000000066 -0.000000496 -0.000000751 29 6 -0.000000251 0.000001973 -0.000000442 30 6 -0.000000166 0.000001143 -0.000000501 31 6 -0.000000033 0.000001860 -0.000000289 32 1 0.000000247 -0.000001274 -0.000001994 33 1 0.000000072 -0.000001404 0.000001315 34 1 0.000000229 -0.000002379 0.000000799 35 1 -0.000000085 0.000001950 -0.000002259 36 1 0.000000003 0.000001438 -0.000002703 37 1 0.000000145 0.000000685 -0.000003821 38 1 -0.000000240 0.000001418 0.000001662 39 1 -0.000000323 0.000002678 0.000000592 40 1 0.000000220 -0.000001455 -0.000000786 41 1 -0.000000399 0.000003222 0.000000479 42 1 0.000000173 -0.000002902 0.000003141 43 1 0.000000496 -0.000003488 -0.000001877 44 1 -0.000000439 0.000001025 0.000005633 45 1 0.000000352 -0.000002361 -0.000001449 46 1 -0.000000157 0.000001897 -0.000000587 47 1 0.000000199 -0.000001082 -0.000000956 48 1 -0.000000340 0.000003189 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001528 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 0.000000037 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 31 32 33 34 35 36 37 38 39 130 DE= 1.91D-11 DEPred=-8.34D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 -1 Eigenvalues --- 0.00063 0.00187 0.00278 0.00313 0.00487 Eigenvalues --- 0.00547 0.01021 0.01235 0.01453 0.01515 Eigenvalues --- 0.01814 0.01876 0.01921 0.02014 0.02067 Eigenvalues --- 0.02098 0.02139 0.02171 0.02172 0.02183 Eigenvalues --- 0.02193 0.02208 0.02217 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02476 Eigenvalues --- 0.02520 0.02907 0.03366 0.03967 0.04686 Eigenvalues --- 0.04886 0.05125 0.05405 0.05605 0.05671 Eigenvalues --- 0.05772 0.05966 0.06165 0.06769 0.07234 Eigenvalues --- 0.07529 0.08447 0.08840 0.09295 0.11909 Eigenvalues --- 0.12450 0.14362 0.14422 0.15023 0.15453 Eigenvalues --- 0.15954 0.15978 0.15998 0.16005 0.16036 Eigenvalues --- 0.16038 0.16055 0.16287 0.16321 0.16887 Eigenvalues --- 0.18719 0.18824 0.20227 0.21352 0.21470 Eigenvalues --- 0.21923 0.22458 0.22750 0.23377 0.23576 Eigenvalues --- 0.24049 0.24486 0.24540 0.24824 0.24989 Eigenvalues --- 0.25175 0.25775 0.25945 0.27002 0.27487 Eigenvalues --- 0.28094 0.28556 0.30013 0.30415 0.31075 Eigenvalues --- 0.32737 0.32988 0.33862 0.34455 0.34483 Eigenvalues --- 0.34514 0.34636 0.34775 0.35130 0.35282 Eigenvalues --- 0.35405 0.35442 0.35463 0.35525 0.35601 Eigenvalues --- 0.35761 0.35804 0.36031 0.36078 0.36237 Eigenvalues --- 0.37895 0.41053 0.42038 0.42602 0.42987 Eigenvalues --- 0.43550 0.43612 0.45303 0.45854 0.46195 Eigenvalues --- 0.46447 0.46546 0.47404 0.47736 0.48022 Eigenvalues --- 0.48356 0.49442 0.50481 0.51789 0.52205 Eigenvalues --- 0.53461 0.55096 0.55748 0.57557 0.61297 Eigenvalues --- 0.63608 0.64997 1.27686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.61289403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20770 0.79230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 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D116 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000030 0.000004 NO Predicted change in Energy=-1.860235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699162 2.560518 2 9 0 -3.564204 -1.141153 1.726110 3 9 0 -6.997817 -1.095871 -1.446846 4 8 0 -0.865135 0.299120 -1.248608 5 7 0 -2.138700 2.031013 0.744916 6 7 0 1.551835 -1.018680 0.226076 7 7 0 -1.836918 2.740404 -0.362807 8 7 0 -3.519384 3.728110 0.763313 9 7 0 8.662047 0.908733 -1.677679 10 6 0 -1.555352 -0.206447 -0.134773 11 6 0 -0.883251 -1.559364 0.254232 12 6 0 -1.436234 0.798081 1.034091 13 6 0 -3.029947 -0.451153 -0.476844 14 6 0 -0.800252 -2.502895 -0.946772 15 6 0 0.480491 -1.380383 0.864383 16 6 0 -3.962136 -0.902178 0.458132 17 6 0 -3.507673 -0.230935 -1.770224 18 6 0 2.651610 -0.963613 1.052157 19 6 0 -5.296484 -1.126430 0.164168 20 6 0 -4.838463 -0.441986 -2.116412 21 6 0 -3.143274 2.630355 1.400133 22 6 0 2.402607 -1.301786 2.359318 23 6 0 -5.711745 -0.886727 -1.136803 24 6 0 3.948697 -0.565167 0.487648 25 6 0 -2.694781 3.745802 -0.308699 26 6 0 5.110008 -0.509801 1.272886 27 6 0 4.036731 -0.229563 -0.871136 28 6 0 6.322526 -0.131793 0.722074 29 6 0 5.244376 0.149932 -1.433832 30 6 0 6.396706 0.200954 -0.638278 31 6 0 7.645478 0.591148 -1.211245 32 1 0 -1.524007 -2.012512 1.016873 33 1 0 -0.379420 1.029951 1.189511 34 1 0 -1.852718 0.390276 1.955072 35 1 0 -0.145841 -2.084438 -1.712892 36 1 0 -1.791221 -2.664018 -1.378801 37 1 0 -0.399231 -3.470711 -0.634994 38 1 0 -1.068411 1.252720 -1.303720 39 1 0 -2.801781 0.108840 -2.519674 40 1 0 -5.983361 -1.475495 0.925879 41 1 0 -5.196838 -0.267889 -3.124670 42 1 0 -3.555757 2.243172 2.321517 43 1 0 3.085090 -1.341471 3.196207 44 1 0 -2.716529 4.514520 -1.069085 45 1 0 5.073553 -0.764600 2.326795 46 1 0 3.139918 -0.270867 -1.478763 47 1 0 7.214251 -0.092784 1.338417 48 1 0 5.301351 0.407557 -2.486095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595114 4.267119 6.292463 0.000000 5 N 5.055895 3.613508 6.179987 2.931819 0.000000 6 N 2.560021 5.332818 8.712129 3.122985 4.815587 7 N 5.912180 4.734298 6.521276 2.772882 1.349577 8 N 7.136037 4.963740 6.344690 4.780255 2.187867 9 N 9.345860 12.855700 15.789334 9.556303 11.125854 10 C 3.848756 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363679 2.390151 3.835067 12 C 3.653905 2.961043 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918423 4.078978 6.374920 2.818972 5.020914 15 C 1.746932 4.142386 7.832485 3.015986 4.302565 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254764 9.968649 4.388111 5.657673 19 C 6.530304 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646681 21 C 5.937849 3.808899 6.070219 4.200047 1.340778 22 C 1.710429 6.002465 10.143829 5.124273 5.859805 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636048 11.128795 5.189851 6.622896 25 C 7.053704 5.364576 6.576724 4.013807 2.088021 26 C 4.698071 8.708959 12.423359 6.535642 7.699238 27 C 4.973003 8.083990 11.083465 4.944723 6.771837 28 C 6.072587 9.988710 13.530160 7.465370 8.733305 29 C 6.289889 9.446862 12.305425 6.114139 7.924344 30 C 6.761257 10.325275 13.481424 7.288105 8.838297 31 C 8.185532 11.716906 14.742037 8.515704 10.081167 32 H 2.767227 2.329095 6.072293 3.303054 4.099012 33 H 3.256684 3.891591 7.434560 2.591227 2.072404 34 H 3.393030 2.308004 6.344582 3.353684 2.058709 35 H 4.383506 4.939810 6.928032 2.532645 5.191266 36 H 4.786756 3.886265 5.438048 3.107213 5.164711 37 H 3.830554 4.584616 7.059767 3.847755 5.932864 38 H 5.192002 4.597768 6.379202 0.976581 2.438886 39 H 6.457616 4.491152 4.495443 2.324309 3.846033 40 H 6.933703 2.569917 2.608268 5.837285 5.206704 41 H 8.351582 5.192123 2.596954 4.754446 5.441585 42 H 5.843706 3.436312 6.098980 4.874893 2.130430 43 H 2.445228 6.812813 11.103301 6.168647 6.683597 44 H 7.988049 6.365399 7.067434 4.607547 3.129264 45 H 4.428415 8.666802 12.651801 7.013061 7.895213 46 H 4.905287 7.481568 10.171300 4.051951 6.173104 47 H 6.770904 10.836257 14.517119 8.492512 9.609394 48 H 7.114108 9.936762 12.434222 6.290364 8.272207 6 7 8 9 10 6 N 0.000000 7 N 5.095208 0.000000 8 N 6.966915 2.252643 0.000000 9 N 7.608832 10.738351 12.739489 0.000000 10 C 3.231803 2.969042 4.488287 10.393240 0.000000 11 C 2.494549 4.447272 5.930071 10.046716 1.559945 12 C 3.589159 2.425797 3.605261 10.456635 1.545803 13 C 4.670001 3.409159 4.386773 11.831907 1.533403 14 C 3.018408 5.376605 7.010242 10.085065 2.550135 15 C 1.298477 4.884390 6.488907 8.867919 2.553644 16 C 5.520082 4.296382 4.661409 12.931013 2.574527 17 C 5.495851 3.687967 4.700317 12.223317 2.546930 18 C 1.376571 5.989053 7.757375 6.861708 4.436287 19 C 6.849447 5.215239 5.204193 14.225853 3.864169 20 C 6.830501 4.712963 5.236649 13.575003 3.842030 21 C 6.061180 2.196960 1.323656 12.320816 3.595118 22 C 2.314019 6.459322 7.932028 7.769449 4.804758 23 C 7.391512 5.363715 5.451019 14.495590 4.329254 24 C 2.453373 6.717396 8.618611 5.392281 5.550734 25 C 6.404687 1.322755 1.352588 11.785610 4.116895 26 C 3.743709 7.842136 9.627354 4.830638 6.819131 27 C 2.828655 6.601428 8.685014 4.831126 5.640404 28 C 4.877712 8.717971 10.571837 3.509255 7.924691 29 C 4.213764 7.615929 9.717731 3.509375 6.931873 30 C 5.070245 8.620745 10.617632 2.590961 7.978391 31 C 6.464513 9.759866 11.764079 1.162684 9.297862 32 H 3.327742 4.958996 6.082808 10.933892 2.142228 33 H 2.975709 2.731234 4.161860 9.485969 2.159913 34 H 4.070082 3.300896 3.916529 11.136695 2.193617 35 H 2.788824 5.287870 7.162269 9.302644 2.829140 36 H 4.056944 5.499283 6.959490 11.051004 2.764579 37 H 3.249701 6.381143 7.969544 10.117978 3.498893 38 H 3.790148 1.920710 4.050611 9.743716 1.932024 39 H 5.269195 3.536689 4.938833 11.522506 2.709380 40 H 7.581397 6.052067 5.759784 15.064894 4.726809 41 H 7.572039 5.288363 5.822222 13.983809 4.712078 42 H 6.412336 3.226026 2.152757 12.924745 4.004449 43 H 3.358086 7.318091 8.674025 7.740842 5.823866 44 H 7.107227 2.102387 2.149581 11.951740 4.950637 45 H 4.108536 8.202050 9.821786 5.631443 7.093182 46 H 2.446980 5.923007 8.084864 5.650215 4.884263 47 H 5.844445 9.635599 11.407931 3.492276 8.893208 48 H 4.842406 7.804192 9.969458 3.492705 7.274620 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906603 3.871116 2.486085 0.000000 16 C 3.154838 3.098837 1.395199 3.812291 4.486720 17 C 3.570817 3.635094 1.396263 3.629049 4.916079 18 C 3.672444 4.451333 5.905976 4.275566 2.218719 19 C 4.435332 4.400232 2.450324 4.831661 5.824795 20 C 4.744702 4.799854 2.441106 4.682152 6.169036 21 C 4.896380 2.530849 3.609927 6.111298 5.431824 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069691 5.082455 2.795945 5.174057 6.526272 24 C 4.938687 5.581624 7.045901 5.325868 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679885 8.326095 6.620459 4.728341 27 C 5.219296 5.885515 7.081138 5.345107 4.121074 28 C 7.360711 7.820510 9.434413 7.690328 5.975667 29 C 6.581722 7.151314 8.351141 6.619082 5.506201 30 C 7.542749 8.031707 9.450560 7.694295 6.305570 31 C 8.916925 9.357449 10.751300 8.998523 7.715711 32 H 1.094319 2.812015 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579703 34 H 2.762937 1.089940 2.829856 4.230700 3.125492 35 H 2.165422 4.185683 3.537443 1.091009 2.744145 36 H 2.170591 4.234878 2.691606 1.092990 3.440969 37 H 2.162925 4.699340 4.007918 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782058 3.746064 39 H 3.762740 3.868981 2.130447 3.647094 4.943980 40 H 5.144829 5.084999 3.426304 5.605978 6.464845 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920037 6.387462 5.616466 43 H 4.944738 5.449294 7.188717 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818385 8.580521 6.945466 4.859429 46 H 4.566113 5.329001 6.253286 4.559595 3.714015 47 H 8.300352 8.701560 10.409957 8.675424 6.872127 48 H 7.044677 7.611785 8.613072 6.933239 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640654 6.814647 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758261 1.391184 8.149425 2.424726 0.000000 21 C 3.746557 4.286131 6.827765 4.503039 4.967800 22 C 6.654634 7.289118 1.372965 8.007836 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918063 7.797893 1.469647 9.267849 9.165724 25 C 4.878313 4.314080 7.253580 5.543565 5.039918 26 C 9.117104 9.143451 2.509658 10.483538 10.510186 27 C 8.136415 7.597788 2.481219 9.433193 8.964648 28 C 10.316852 10.141705 3.778426 11.674844 11.520456 29 C 9.457607 8.766788 3.760660 10.737432 10.123237 30 C 10.474952 9.978203 4.270776 11.795616 11.350210 31 C 11.821741 11.197368 5.699034 13.127689 12.559279 32 H 2.736696 3.857052 4.305487 3.967850 4.823863 33 H 4.135685 4.487296 3.630470 5.466153 5.742717 34 H 2.891524 4.123421 4.789285 4.167404 5.117061 35 H 4.546999 3.839358 4.089924 5.565093 4.988104 36 H 3.345337 3.003217 5.342254 4.126961 3.842810 37 H 4.526210 4.631123 4.294141 5.487932 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651052 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678393 4.781826 7.101137 4.363314 5.343279 43 H 7.573205 8.328460 2.219827 8.915733 9.582051 44 H 5.764074 4.861774 7.957797 6.324350 5.492400 45 H 9.227920 9.524063 2.744105 10.599318 10.867117 46 H 7.388457 6.654097 2.669064 8.637367 8.005651 47 H 11.240180 11.164335 4.653813 12.608163 12.542955 48 H 9.807960 8.861097 4.628225 11.031370 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040134 8.845216 0.000000 24 C 7.831988 2.536957 9.801346 0.000000 25 C 2.089372 7.653746 5.590005 7.959549 0.000000 26 C 8.831388 3.022845 11.093196 1.402964 9.029191 27 C 8.055449 3.775693 9.774212 1.402382 7.837928 28 C 9.883855 4.406271 12.200370 2.424425 9.869654 29 C 9.194374 4.956927 11.009063 2.425332 8.787856 30 C 10.053274 5.215039 12.167422 2.801321 9.763693 31 C 11.286045 6.619654 13.438938 4.229597 10.848381 32 H 4.932050 4.210177 4.841783 5.685541 6.023789 33 H 3.200709 3.813807 6.125282 4.665792 3.870578 34 H 2.644134 4.597204 5.107104 6.059920 4.134403 35 H 6.395685 4.867240 5.722384 4.890378 6.516176 36 H 6.130327 5.780779 4.311362 6.390263 6.561047 37 H 6.992461 4.639012 5.928878 5.348550 7.579847 38 H 3.676105 5.656086 5.115236 5.628951 3.138567 39 H 4.673279 7.271869 3.372147 7.420729 4.257623 40 H 5.014879 8.509370 2.162193 9.983312 6.292924 41 H 5.752459 9.428395 2.144692 9.837582 5.504516 42 H 1.081204 6.933272 5.138534 8.219895 3.149161 43 H 7.602224 1.080621 9.816623 2.946992 8.460002 44 H 3.135160 8.472834 6.176518 8.523607 1.081474 45 H 8.938717 2.724624 11.328463 2.165072 9.361440 46 H 7.495574 4.041942 8.879649 2.146511 7.179581 47 H 10.709697 5.065160 13.184780 3.407462 10.753448 48 H 9.557996 5.899373 11.170678 3.408667 8.934375 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516191 8.389079 33 H 5.701895 5.033392 6.817935 6.267651 7.067102 34 H 7.053727 6.561804 8.284170 7.868366 8.649526 35 H 6.246462 4.652206 7.182037 5.841636 7.013039 36 H 7.700587 6.336349 8.755497 7.577662 8.706238 37 H 6.539014 5.498960 7.627059 6.752592 7.724370 38 H 6.922300 5.333551 7.787598 6.409708 7.568157 39 H 8.795603 7.042545 9.686063 8.119199 9.389371 40 H 11.140727 10.255918 12.380708 11.587594 12.590596 41 H 11.208394 9.504666 12.145440 10.585484 11.866433 42 H 9.152812 8.599612 10.284899 9.794215 10.582181 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590793 8.255424 10.319932 9.086181 10.091754 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387799 3.255221 0.000000 34 H 10.014073 2.600318 1.779291 0.000000 35 H 8.253184 3.058780 4.263557 4.742531 0.000000 36 H 9.983760 2.497022 4.715381 4.521858 1.776177 37 H 9.030399 2.473890 4.856456 4.871169 1.774211 38 H 8.739456 4.031682 2.596254 3.461022 3.486427 39 H 10.539916 4.317407 4.524857 4.582933 3.537709 40 H 13.949321 4.492494 6.144177 4.647854 6.435104 41 H 13.012464 5.803945 6.595761 6.117197 5.550274 42 H 11.860744 4.892949 3.583637 2.543196 6.828777 43 H 6.630067 5.142331 4.653312 5.377855 5.923696 44 H 11.080805 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852242 7.031724 6.730758 46 H 4.595074 5.568997 4.604081 6.095470 3.760328 47 H 2.674790 8.952424 7.677665 9.100744 8.212680 48 H 2.674674 8.044441 6.794749 8.420509 6.039849 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983582 4.817239 0.000000 39 H 3.164105 4.705045 2.406569 0.000000 40 H 4.929318 6.131861 6.047396 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394252 7.166106 4.506687 5.344248 4.655057 43 H 6.816028 5.599309 6.650620 8.332464 9.349287 44 H 7.244552 8.325997 3.662061 4.639127 7.108611 45 H 8.028969 6.785763 7.414441 9.288274 11.167957 46 H 5.482089 4.845258 4.479062 6.044126 9.511449 47 H 9.751566 8.559781 8.797372 10.735288 13.276258 48 H 7.808024 7.138919 6.533466 8.108706 11.938684 41 42 43 44 45 41 H 0.000000 42 H 6.217679 0.000000 43 H 10.473605 7.597079 0.000000 44 H 5.766178 4.166474 9.281387 0.000000 45 H 11.638132 9.138474 2.245583 10.004323 0.000000 46 H 8.497678 8.099049 4.796306 7.574018 4.297090 47 H 13.190335 11.064187 4.696868 11.209090 2.451696 48 H 10.539259 10.243582 6.345035 9.119291 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632251531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3376 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3375 3161. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000436 -0.000002908 -0.000001950 2 9 0.000000327 -0.000002244 -0.000000620 3 9 -0.000000103 0.000001191 -0.000000221 4 8 -0.000000215 0.000001300 0.000000569 5 7 -0.000000208 -0.000000985 0.000002894 6 7 0.000000077 -0.000000164 -0.000001259 7 7 -0.000000114 0.000000302 0.000003351 8 7 -0.000000133 -0.000001297 0.000005004 9 7 -0.000000342 0.000002434 0.000000037 10 6 -0.000000011 -0.000000032 0.000000136 11 6 0.000000095 -0.000000337 -0.000001588 12 6 0.000000131 -0.000001395 0.000001213 13 6 -0.000000014 0.000000351 -0.000000058 14 6 0.000000036 0.000001009 -0.000002653 15 6 0.000000193 -0.000000989 -0.000001535 16 6 0.000000092 -0.000000765 -0.000000571 17 6 -0.000000197 0.000001775 0.000000359 18 6 0.000000208 -0.000001058 -0.000001377 19 6 0.000000058 -0.000000557 -0.000000496 20 6 -0.000000231 0.000002097 0.000000244 21 6 -0.000000022 -0.000001749 0.000003536 22 6 0.000000368 -0.000002588 -0.000001649 23 6 -0.000000120 0.000000903 -0.000000127 24 6 0.000000115 -0.000000315 -0.000001097 25 6 -0.000000290 0.000000223 0.000004684 26 6 0.000000162 -0.000001151 -0.000001125 27 6 -0.000000124 0.000001210 -0.000000670 28 6 0.000000100 -0.000000458 -0.000000749 29 6 -0.000000324 0.000001930 -0.000000466 30 6 -0.000000199 0.000001104 -0.000000470 31 6 0.000000071 0.000001938 -0.000000335 32 1 0.000000276 -0.000001281 -0.000002002 33 1 0.000000070 -0.000001387 0.000001339 34 1 0.000000237 -0.000002355 0.000000774 35 1 -0.000000102 0.000001924 -0.000002253 36 1 0.000000002 0.000001442 -0.000002705 37 1 0.000000137 0.000000681 -0.000003820 38 1 -0.000000256 0.000001456 0.000001671 39 1 -0.000000354 0.000002683 0.000000602 40 1 0.000000222 -0.000001466 -0.000000799 41 1 -0.000000404 0.000003229 0.000000470 42 1 0.000000204 -0.000002879 0.000003058 43 1 0.000000511 -0.000003482 -0.000001835 44 1 -0.000000431 0.000001041 0.000005615 45 1 0.000000358 -0.000002342 -0.000001440 46 1 -0.000000160 0.000001866 -0.000000607 47 1 0.000000203 -0.000001069 -0.000000938 48 1 -0.000000337 0.000003164 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000036 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 32 33 34 35 36 37 38 39 131 DE= -5.64D-11 DEPred=-1.86D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 1 Eigenvalues --- 0.00061 0.00181 0.00292 0.00306 0.00486 Eigenvalues --- 0.00552 0.01021 0.01233 0.01458 0.01521 Eigenvalues --- 0.01815 0.01881 0.01930 0.02015 0.02068 Eigenvalues --- 0.02097 0.02139 0.02171 0.02172 0.02184 Eigenvalues --- 0.02193 0.02208 0.02218 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02520 0.02907 0.03366 0.03973 0.04617 Eigenvalues --- 0.04877 0.05124 0.05418 0.05605 0.05672 Eigenvalues --- 0.05778 0.05993 0.06149 0.06807 0.07236 Eigenvalues --- 0.07558 0.08448 0.08862 0.09300 0.11866 Eigenvalues --- 0.12453 0.14340 0.14423 0.15108 0.15458 Eigenvalues --- 0.15954 0.15975 0.16001 0.16006 0.16036 Eigenvalues --- 0.16041 0.16060 0.16273 0.16319 0.16896 Eigenvalues --- 0.18711 0.18867 0.20323 0.21358 0.21479 Eigenvalues --- 0.21925 0.22476 0.22759 0.23372 0.23584 Eigenvalues --- 0.24048 0.24467 0.24557 0.24829 0.24990 Eigenvalues --- 0.25177 0.25778 0.25961 0.27036 0.27516 Eigenvalues --- 0.28093 0.28529 0.30019 0.30412 0.31135 Eigenvalues --- 0.32746 0.32957 0.33878 0.34455 0.34483 Eigenvalues --- 0.34514 0.34639 0.34774 0.35132 0.35284 Eigenvalues --- 0.35406 0.35444 0.35463 0.35526 0.35601 Eigenvalues --- 0.35751 0.35806 0.36032 0.36078 0.36239 Eigenvalues --- 0.37917 0.41142 0.42046 0.42612 0.42973 Eigenvalues --- 0.43546 0.43634 0.45287 0.45870 0.46183 Eigenvalues --- 0.46454 0.46578 0.47403 0.47737 0.48022 Eigenvalues --- 0.48369 0.49433 0.50495 0.51869 0.52164 Eigenvalues --- 0.53465 0.55134 0.55742 0.57572 0.61308 Eigenvalues --- 0.63634 0.64982 1.27703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.64502762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52898 0.47102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 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1.98260 0.00000 -0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 -0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 -0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 -0.00000 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2.07377 -0.00000 0.00000 -0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 0.00000 -0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 -0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 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0.00000 0.00519 D25 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 -0.00000 -0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 -0.00000 0.00001 0.00000 -0.92488 D31 1.24384 0.00000 -0.00000 0.00001 0.00001 1.24384 D32 -2.99117 -0.00000 -0.00000 0.00001 0.00000 -2.99117 D33 -2.99540 0.00000 -0.00000 0.00001 0.00000 -2.99539 D34 -0.82667 0.00000 -0.00000 0.00001 0.00001 -0.82667 D35 1.22150 -0.00000 -0.00000 0.00001 0.00000 1.22151 D36 1.17174 -0.00000 -0.00000 0.00001 0.00000 1.17174 D37 -2.94272 0.00000 -0.00000 0.00001 0.00000 -2.94272 D38 -0.89455 -0.00000 -0.00000 0.00001 0.00000 -0.89454 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 -0.00000 0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 -0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 -0.00000 0.00000 0.00000 -3.06557 D43 1.13311 -0.00000 -0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 -0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 -0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 -0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 -0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 -0.00000 0.00000 0.00000 -3.09614 D49 0.04931 -0.00000 -0.00000 0.00000 0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 0.00000 0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 -0.00000 0.00000 0.00000 -0.98666 D53 2.15880 0.00000 -0.00000 0.00000 0.00000 2.15880 D54 1.12698 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 -0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 -0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02529 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91644 -0.00000 -0.00001 0.00002 0.00001 1.91645 D64 -1.25247 -0.00000 -0.00001 0.00002 0.00001 -1.25246 D65 -2.18636 -0.00000 -0.00001 0.00002 0.00001 -2.18635 D66 0.92792 0.00000 -0.00001 0.00002 0.00001 0.92793 D67 -0.12143 -0.00000 -0.00001 0.00002 0.00001 -0.12142 D68 2.99284 0.00000 -0.00001 0.00002 0.00001 2.99285 D69 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 -0.00000 0.00000 0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 -0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 0.00000 0.00000 -0.00772 D85 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D87 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12423 -0.00000 -0.00001 -0.00001 -0.00003 -3.12425 D90 0.01754 -0.00000 -0.00001 -0.00001 -0.00003 0.01752 D91 0.01575 -0.00000 -0.00001 -0.00001 -0.00003 0.01572 D92 -3.12567 -0.00000 -0.00001 -0.00001 -0.00003 -3.12569 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000017 0.000004 NO Predicted change in Energy=-5.083696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560507 2 9 0 -3.564199 -1.141147 1.726113 3 9 0 -6.997826 -1.095858 -1.446829 4 8 0 -0.865138 0.299113 -1.248618 5 7 0 -2.138689 2.031011 0.744911 6 7 0 1.551832 -1.018682 0.226072 7 7 0 -1.836912 2.740399 -0.362815 8 7 0 -3.519364 3.728115 0.763318 9 7 0 8.662043 0.908759 -1.677663 10 6 0 -1.555352 -0.206452 -0.134779 11 6 0 -0.883253 -1.559371 0.254224 12 6 0 -1.436225 0.798076 1.034083 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800257 -2.502900 -0.946781 15 6 0 0.480489 -1.380394 0.864375 16 6 0 -3.962136 -0.902173 0.458137 17 6 0 -3.507679 -0.230936 -1.770222 18 6 0 2.651607 -0.963622 1.052154 19 6 0 -5.296486 -1.126421 0.164178 20 6 0 -4.838471 -0.441983 -2.116405 21 6 0 -3.143253 2.630359 1.400136 22 6 0 2.402605 -1.301809 2.359311 23 6 0 -5.711751 -0.886718 -1.136792 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694770 3.745801 -0.308702 26 6 0 5.109998 -0.509778 1.272895 27 6 0 4.036734 -0.229580 -0.871140 28 6 0 6.322516 -0.131763 0.722087 29 6 0 5.244379 0.149921 -1.433832 30 6 0 6.396702 0.200967 -0.638269 31 6 0 7.645474 0.591168 -1.211233 32 1 0 -1.524011 -2.012518 1.016865 33 1 0 -0.379410 1.029943 1.189499 34 1 0 -1.852707 0.390273 1.955067 35 1 0 -0.145844 -2.084444 -1.712900 36 1 0 -1.791226 -2.664020 -1.378811 37 1 0 -0.399239 -3.470718 -0.635003 38 1 0 -1.068413 1.252712 -1.303730 39 1 0 -2.801789 0.108834 -2.519676 40 1 0 -5.983361 -1.475481 0.925893 41 1 0 -5.196850 -0.267887 -3.124662 42 1 0 -3.555730 2.243180 2.321525 43 1 0 3.085089 -1.341505 3.196199 44 1 0 -2.716521 4.514518 -1.069088 45 1 0 5.073538 -0.764561 2.326807 46 1 0 3.139926 -0.270902 -1.478772 47 1 0 7.214236 -0.092734 1.338436 48 1 0 5.301358 0.407533 -2.486097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122986 4.815576 7 N 5.912192 4.734294 6.521272 2.772882 1.349577 8 N 7.136044 4.963738 6.344695 4.780257 2.187867 9 N 9.345860 12.855692 15.789340 9.556303 11.125832 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653913 2.961041 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417631 2.906574 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254758 9.968649 4.388114 5.657664 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937855 3.808899 6.070225 4.200050 1.340778 22 C 1.710429 6.002458 10.143826 5.124280 5.859806 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128797 5.189853 6.622882 25 C 7.053716 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423356 6.535639 7.699210 27 C 4.973003 8.083988 11.083472 4.944730 6.771835 28 C 6.072587 9.988697 13.530158 7.465367 8.733276 29 C 6.289890 9.446860 12.305434 6.114144 7.924337 30 C 6.761257 10.325267 13.481428 7.288105 8.838278 31 C 8.185532 11.716898 14.742042 8.515704 10.081146 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256698 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308003 6.344583 3.353684 2.058709 35 H 4.383502 4.939815 6.928041 2.532644 5.191266 36 H 4.786751 3.886275 5.438055 3.107209 5.164712 37 H 3.830546 4.584621 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379200 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324308 3.846036 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436314 6.098990 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168656 6.683602 44 H 7.988061 6.365396 7.067431 4.607548 3.129264 45 H 4.428414 8.666784 12.651794 7.013054 7.895178 46 H 4.905288 7.481572 10.171312 4.051966 6.173115 47 H 6.770904 10.836241 14.517115 8.492507 9.609358 48 H 7.114109 9.936762 12.434235 6.290373 8.272207 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608833 10.738333 12.739459 0.000000 10 C 3.231799 2.969042 4.488289 10.393236 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589148 2.425797 3.605261 10.456617 1.545803 13 C 4.670000 3.409157 4.386777 11.831906 1.533403 14 C 3.018412 5.376603 7.010245 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520079 4.296379 4.661411 12.931010 2.574527 17 C 5.495852 3.687966 4.700324 12.223322 2.546930 18 C 1.376571 5.989050 7.757365 6.861709 4.436285 19 C 6.849446 5.215234 5.204195 14.225852 3.864169 20 C 6.830503 4.712960 5.236656 13.575010 3.842029 21 C 6.061168 2.196960 1.323656 12.320786 3.595120 22 C 2.314019 6.459329 7.932027 7.769449 4.804760 23 C 7.391512 5.363711 5.451024 14.495593 4.329254 24 C 2.453373 6.717388 8.618594 5.392281 5.550731 25 C 6.404679 1.322755 1.352588 11.785587 4.116895 26 C 3.743710 7.842114 9.627320 4.830638 6.819123 27 C 2.828655 6.601431 8.685011 4.831126 5.640407 28 C 4.877713 8.717947 10.571800 3.509255 7.924683 29 C 4.213765 7.615926 9.717722 3.509376 6.931874 30 C 5.070246 8.620730 10.617607 2.590961 7.978387 31 C 6.464514 9.759849 11.764051 1.162684 9.297857 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975694 2.731236 4.161859 9.485946 2.159913 34 H 4.070069 3.300896 3.916529 11.136674 2.193617 35 H 2.788829 5.287869 7.162272 9.302654 2.829140 36 H 4.056948 5.499281 6.959495 11.051013 2.764578 37 H 3.249709 6.381142 7.969547 10.117993 3.498893 38 H 3.790147 1.920710 4.050613 9.743711 1.932024 39 H 5.269197 3.536689 4.938842 11.522513 2.709380 40 H 7.581395 6.052062 5.759785 15.064892 4.726809 41 H 7.572042 5.288361 5.822231 13.983819 4.712078 42 H 6.412321 3.226026 2.152757 12.924712 4.004452 43 H 3.358086 7.318102 8.674027 7.740842 5.823870 44 H 7.107221 2.102387 2.149581 11.951719 4.950637 45 H 4.108536 8.202020 9.821740 5.631443 7.093171 46 H 2.446980 5.923024 8.084878 5.650215 4.884272 47 H 5.844445 9.635568 11.407883 3.492276 8.893198 48 H 4.842406 7.804198 9.969459 3.492706 7.274624 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581611 7.045899 5.325873 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679862 8.326089 6.620469 4.728341 27 C 5.219297 5.885511 7.081142 5.345109 4.121075 28 C 7.360712 7.820487 9.434408 7.690339 5.975668 29 C 6.581723 7.151306 8.351145 6.619086 5.506202 30 C 7.542750 8.031691 9.450559 7.694303 6.305570 31 C 8.916926 9.357431 10.751299 8.998532 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744145 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920044 6.387467 5.616461 43 H 4.944737 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979194 45 H 6.356940 6.818356 8.580511 6.945478 4.859429 46 H 4.566114 5.329008 6.253296 4.559592 3.714016 47 H 8.300353 8.701531 10.409948 8.675437 6.872128 48 H 7.044678 7.611782 8.613079 6.933241 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286139 6.827752 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797896 1.469648 9.267847 9.165726 25 C 4.878311 4.314082 7.253575 5.543563 5.039919 26 C 9.117095 9.143449 2.509658 10.483531 10.510185 27 C 8.136417 7.597796 2.481219 9.433197 8.964657 28 C 10.316844 10.141704 3.778426 11.674837 11.520457 29 C 9.457609 8.766796 3.760660 10.737435 10.123247 30 C 10.474949 9.978207 4.270776 11.795615 11.350216 31 C 11.821738 11.197372 5.699035 13.127688 12.559285 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789272 4.167405 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003217 5.342257 4.126970 3.842812 37 H 4.526215 4.631124 4.294146 5.487937 5.574457 38 H 4.015139 2.892895 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781836 7.101121 4.363323 5.343290 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764071 4.861775 7.957794 6.324347 5.492400 45 H 9.227907 9.524057 2.744105 10.599307 10.867112 46 H 7.388465 6.654111 2.669064 8.637375 8.005665 47 H 11.240169 11.164332 4.653813 12.608154 12.542952 48 H 9.807965 8.861109 4.628225 11.031377 10.182068 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831969 2.536957 9.801346 0.000000 25 C 2.089372 7.653750 5.590004 7.959537 0.000000 26 C 8.831353 3.022845 11.093192 1.402964 9.029164 27 C 8.055443 3.775694 9.774219 1.402382 7.837929 28 C 9.883818 4.406270 12.200368 2.424425 9.869624 29 C 9.194363 4.956927 11.009070 2.425332 8.787852 30 C 10.053248 5.215039 12.167424 2.801321 9.763674 31 C 11.286017 6.619654 13.438942 4.229598 10.848360 32 H 4.932053 4.210175 4.841780 5.685541 6.023790 33 H 3.200707 3.813809 6.125282 4.665775 3.870579 34 H 2.644133 4.597199 5.107105 6.059903 4.134403 35 H 6.395688 4.867238 5.722392 4.890383 6.516177 36 H 6.130332 5.780777 4.311368 6.390268 6.561047 37 H 6.992463 4.639009 5.928881 5.348559 7.579847 38 H 3.676107 5.656095 5.115234 5.628950 3.138568 39 H 4.673287 7.271873 3.372147 7.420734 4.257627 40 H 5.014882 8.509364 2.162193 9.983308 6.292920 41 H 5.752467 9.428397 2.144692 9.837587 5.504519 42 H 1.081204 6.933263 5.138544 8.219872 3.149161 43 H 7.602223 1.080621 9.816620 2.946991 8.460011 44 H 3.135160 8.472841 6.176515 8.523598 1.081474 45 H 8.938672 2.724624 11.328455 2.165072 9.361403 46 H 7.495583 4.041942 8.879660 2.146511 7.179599 47 H 10.709651 5.065159 13.184775 3.407462 10.753409 48 H 9.557993 5.899373 11.170689 3.408667 8.934380 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389081 33 H 5.701868 5.033384 6.817907 6.267639 7.067081 34 H 7.053702 6.561796 8.284143 7.868356 8.649507 35 H 6.246472 4.652208 7.182048 5.841641 7.013048 36 H 7.700597 6.336351 8.755507 7.577666 8.706246 37 H 6.539031 5.498962 7.627077 6.752597 7.724383 38 H 6.922292 5.333559 7.787589 6.409712 7.568153 39 H 8.795603 7.042555 9.686065 8.119209 9.389377 40 H 11.140718 10.255920 12.380700 11.587596 12.590593 41 H 11.208395 9.504678 12.145443 10.585496 11.866441 42 H 9.152773 8.599602 10.284858 9.794200 10.582151 43 H 2.913953 4.322643 4.250370 5.322036 5.296144 44 H 9.590768 8.255429 10.319904 9.086180 10.091737 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387777 3.255224 0.000000 34 H 10.014053 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715380 4.521861 1.776177 37 H 9.030413 2.473890 4.856455 4.871169 1.774211 38 H 8.739452 4.031682 2.596255 3.461022 3.486426 39 H 10.539923 4.317403 4.524857 4.582934 3.537711 40 H 13.949319 4.492493 6.144177 4.647854 6.435112 41 H 13.012474 5.803941 6.595761 6.117198 5.550280 42 H 11.860713 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377852 5.923693 44 H 11.080786 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852209 7.031692 6.730770 46 H 4.595074 5.568998 4.604085 6.095473 3.760324 47 H 2.674790 8.952426 7.677632 9.100713 8.212693 48 H 2.674674 8.044442 6.794743 8.420504 6.039851 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394261 7.166110 4.506689 5.344257 4.655064 43 H 6.816026 5.599304 6.650632 8.332469 9.349280 44 H 7.244551 8.325997 3.662062 4.639130 7.108606 45 H 8.028980 6.785785 7.414428 9.288271 11.167944 46 H 5.482086 4.845251 4.479080 6.044142 9.511456 47 H 9.751578 8.559803 8.797360 10.735288 13.276247 48 H 7.808026 7.138920 6.533476 8.108720 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473607 7.597072 0.000000 44 H 5.766179 4.166474 9.281399 0.000000 45 H 11.638129 9.138424 2.245581 10.004289 0.000000 46 H 8.497693 8.099054 4.796306 7.574039 4.297090 47 H 13.190336 11.064137 4.696867 11.209053 2.451696 48 H 10.539276 10.243576 6.345035 9.119300 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633014041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000454 -0.000002938 -0.000001933 2 9 0.000000286 -0.000002219 -0.000000790 3 9 -0.000000131 0.000001189 -0.000000230 4 8 -0.000000137 0.000001390 0.000000554 5 7 0.000000059 -0.000001040 0.000002630 6 7 0.000000123 -0.000000229 -0.000001271 7 7 -0.000000299 0.000000269 0.000003574 8 7 -0.000000148 -0.000001022 0.000004728 9 7 -0.000000293 0.000002443 0.000000020 10 6 -0.000000015 0.000000091 0.000000061 11 6 0.000000158 -0.000000385 -0.000001550 12 6 0.000000055 -0.000001242 0.000001211 13 6 -0.000000058 0.000000310 0.000000015 14 6 0.000000038 0.000001028 -0.000002669 15 6 0.000000188 -0.000000933 -0.000001534 16 6 0.000000113 -0.000000824 -0.000000314 17 6 -0.000000241 0.000001793 0.000000264 18 6 0.000000188 -0.000001056 -0.000001323 19 6 0.000000106 -0.000000546 -0.000000481 20 6 -0.000000266 0.000002089 0.000000232 21 6 0.000000043 -0.000001874 0.000003504 22 6 0.000000418 -0.000002517 -0.000001734 23 6 -0.000000095 0.000000909 -0.000000167 24 6 0.000000088 -0.000000335 -0.000001024 25 6 -0.000000282 0.000000126 0.000004807 26 6 0.000000185 -0.000001153 -0.000001176 27 6 -0.000000106 0.000001239 -0.000000645 28 6 0.000000079 -0.000000451 -0.000000872 29 6 -0.000000198 0.000001972 -0.000000411 30 6 -0.000000103 0.000001106 -0.000000477 31 6 -0.000000187 0.000001880 -0.000000237 32 1 0.000000250 -0.000001289 -0.000001987 33 1 0.000000098 -0.000001430 0.000001336 34 1 0.000000230 -0.000002390 0.000000795 35 1 -0.000000095 0.000001931 -0.000002258 36 1 -0.000000028 0.000001444 -0.000002713 37 1 0.000000136 0.000000675 -0.000003810 38 1 -0.000000253 0.000001371 0.000001698 39 1 -0.000000333 0.000002687 0.000000602 40 1 0.000000206 -0.000001468 -0.000000798 41 1 -0.000000395 0.000003221 0.000000489 42 1 0.000000120 -0.000002934 0.000003213 43 1 0.000000499 -0.000003487 -0.000001831 44 1 -0.000000435 0.000001022 0.000005649 45 1 0.000000348 -0.000002376 -0.000001436 46 1 -0.000000196 0.000001879 -0.000000630 47 1 0.000000179 -0.000001102 -0.000000956 48 1 -0.000000353 0.000003178 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001528 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 0.000000022 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 33 34 35 36 37 38 39 132 DE= 4.68D-11 DEPred=-5.08D-12 R=-9.21D+00 Trust test=-9.21D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 1 Eigenvalues --- 0.00062 0.00185 0.00287 0.00313 0.00487 Eigenvalues --- 0.00550 0.01021 0.01237 0.01451 0.01516 Eigenvalues --- 0.01815 0.01880 0.01920 0.02011 0.02070 Eigenvalues --- 0.02100 0.02139 0.02171 0.02171 0.02182 Eigenvalues --- 0.02193 0.02208 0.02217 0.02234 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02315 0.02476 Eigenvalues --- 0.02520 0.02906 0.03356 0.03965 0.04651 Eigenvalues --- 0.04879 0.05124 0.05406 0.05607 0.05671 Eigenvalues --- 0.05768 0.05974 0.06151 0.06796 0.07228 Eigenvalues --- 0.07550 0.08447 0.08846 0.09297 0.11991 Eigenvalues --- 0.12456 0.14420 0.14473 0.15010 0.15452 Eigenvalues --- 0.15953 0.15980 0.15999 0.16005 0.16036 Eigenvalues --- 0.16039 0.16056 0.16287 0.16332 0.16883 Eigenvalues --- 0.18736 0.18814 0.20237 0.21345 0.21456 Eigenvalues --- 0.21931 0.22468 0.22785 0.23382 0.23571 Eigenvalues --- 0.24044 0.24497 0.24544 0.24843 0.24990 Eigenvalues --- 0.25177 0.25781 0.25953 0.27005 0.27487 Eigenvalues --- 0.28112 0.28544 0.30046 0.30422 0.31088 Eigenvalues --- 0.32746 0.33036 0.33847 0.34455 0.34483 Eigenvalues --- 0.34514 0.34645 0.34776 0.35127 0.35284 Eigenvalues --- 0.35407 0.35449 0.35469 0.35531 0.35602 Eigenvalues --- 0.35758 0.35818 0.36019 0.36078 0.36297 Eigenvalues --- 0.37938 0.41106 0.42070 0.42616 0.42967 Eigenvalues --- 0.43550 0.43588 0.45290 0.45864 0.46178 Eigenvalues --- 0.46461 0.46573 0.47406 0.47737 0.48030 Eigenvalues --- 0.48367 0.49437 0.50532 0.51863 0.52234 Eigenvalues --- 0.53454 0.55128 0.55761 0.57601 0.61359 Eigenvalues --- 0.63586 0.65040 1.27694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.71938973D-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: 0.61153 0.38847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 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D114 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.851603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699172 2.560513 2 9 0 -3.564202 -1.141152 1.726110 3 9 0 -6.997821 -1.095865 -1.446840 4 8 0 -0.865136 0.299118 -1.248612 5 7 0 -2.138697 2.031012 0.744916 6 7 0 1.551834 -1.018681 0.226074 7 7 0 -1.836916 2.740403 -0.362808 8 7 0 -3.519377 3.728111 0.763317 9 7 0 8.662047 0.908740 -1.677674 10 6 0 -1.555352 -0.206449 -0.134775 11 6 0 -0.883252 -1.559367 0.254228 12 6 0 -1.436231 0.798079 1.034089 13 6 0 -3.029948 -0.451153 -0.476844 14 6 0 -0.800254 -2.502896 -0.946777 15 6 0 0.480491 -1.380387 0.864379 16 6 0 -3.962136 -0.902177 0.458134 17 6 0 -3.507675 -0.230934 -1.770223 18 6 0 2.651609 -0.963616 1.052155 19 6 0 -5.296485 -1.126427 0.164171 20 6 0 -4.838467 -0.441983 -2.116410 21 6 0 -3.143267 2.630355 1.400136 22 6 0 2.402606 -1.301794 2.359315 23 6 0 -5.711747 -0.886723 -1.136799 24 6 0 3.948696 -0.565168 0.487648 25 6 0 -2.694777 3.745802 -0.308698 26 6 0 5.110003 -0.509786 1.272891 27 6 0 4.036734 -0.229576 -0.871139 28 6 0 6.322521 -0.131776 0.722080 29 6 0 5.244379 0.149920 -1.433834 30 6 0 6.396705 0.200958 -0.638275 31 6 0 7.645477 0.591154 -1.211241 32 1 0 -1.524008 -2.012514 1.016869 33 1 0 -0.379417 1.029948 1.189507 34 1 0 -1.852714 0.390274 1.955070 35 1 0 -0.145841 -2.084439 -1.712896 36 1 0 -1.791222 -2.664018 -1.378806 37 1 0 -0.399233 -3.470713 -0.635000 38 1 0 -1.068412 1.252718 -1.303722 39 1 0 -2.801784 0.108840 -2.519674 40 1 0 -5.983361 -1.475491 0.925883 41 1 0 -5.196843 -0.267886 -3.124666 42 1 0 -3.555748 2.243173 2.321521 43 1 0 3.085090 -1.341484 3.196204 44 1 0 -2.716527 4.514520 -1.069083 45 1 0 5.073544 -0.764574 2.326802 46 1 0 3.139924 -0.270891 -1.478770 47 1 0 7.214243 -0.092755 1.338427 48 1 0 5.301357 0.407536 -2.486099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595117 4.267119 6.292463 0.000000 5 N 5.055898 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712129 3.122986 4.815583 7 N 5.912184 4.734297 6.521274 2.772882 1.349577 8 N 7.136039 4.963739 6.344691 4.780256 2.187867 9 N 9.345860 12.855698 15.789337 9.556304 11.125848 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835066 12 C 3.653907 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078980 6.374922 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015987 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254762 9.968649 4.388112 5.657670 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646681 21 C 5.937850 3.808899 6.070220 4.200048 1.340778 22 C 1.710429 6.002462 10.143828 5.124275 5.859805 23 C 7.489975 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636045 11.128796 5.189852 6.622891 25 C 7.053708 5.364575 6.576723 4.013808 2.088021 26 C 4.698071 8.708953 12.423357 6.535639 7.699224 27 C 4.973003 8.083990 11.083469 4.944728 6.771841 28 C 6.072587 9.988704 13.530159 7.465368 8.733292 29 C 6.289889 9.446863 12.305430 6.114143 7.924346 30 C 6.761257 10.325272 13.481426 7.288105 8.838291 31 C 8.185532 11.716904 14.742039 8.515705 10.081161 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256688 3.891590 7.434560 2.591227 2.072404 34 H 3.393030 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939812 6.928036 2.532645 5.191266 36 H 4.786754 3.886269 5.438051 3.107211 5.164711 37 H 3.830552 4.584617 7.059769 3.847754 5.932864 38 H 5.192005 4.597768 6.379202 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933701 2.569917 2.608268 5.837285 5.206703 41 H 8.351582 5.192123 2.596954 4.754446 5.441586 42 H 5.843706 3.436313 6.098982 4.874894 2.130430 43 H 2.445228 6.812811 11.103300 6.168650 6.683598 44 H 7.988053 6.365398 7.067433 4.607547 3.129264 45 H 4.428414 8.666793 12.651797 7.013055 7.895194 46 H 4.905288 7.481572 10.171306 4.051961 6.173117 47 H 6.770904 10.836250 14.517117 8.492508 9.609377 48 H 7.114109 9.936764 12.434229 6.290371 8.272214 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608832 10.738346 12.739481 0.000000 10 C 3.231802 2.969042 4.488287 10.393239 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589156 2.425797 3.605261 10.456630 1.545803 13 C 4.670001 3.409158 4.386774 11.831908 1.533403 14 C 3.018409 5.376604 7.010243 10.085068 2.550135 15 C 1.298477 4.884391 6.488907 8.867919 2.553644 16 C 5.520081 4.296381 4.661409 12.931013 2.574527 17 C 5.495851 3.687967 4.700319 12.223320 2.546930 18 C 1.376571 5.989051 7.757371 6.861708 4.436286 19 C 6.849447 5.215237 5.204193 14.225853 3.864169 20 C 6.830502 4.712962 5.236651 13.575007 3.842030 21 C 6.061176 2.196960 1.323656 12.320807 3.595119 22 C 2.314019 6.459323 7.932026 7.769449 4.804758 23 C 7.391512 5.363713 5.451020 14.495592 4.329254 24 C 2.453373 6.717393 8.618605 5.392281 5.550733 25 C 6.404685 1.322755 1.352588 11.785604 4.116895 26 C 3.743709 7.842124 9.627338 4.830638 6.819127 27 C 2.828655 6.601434 8.685019 4.831126 5.640407 28 C 4.877712 8.717959 10.571821 3.509255 7.924688 29 C 4.213764 7.615933 9.717734 3.509376 6.931875 30 C 5.070245 8.620741 10.617625 2.590961 7.978390 31 C 6.464513 9.759861 11.764071 1.162684 9.297861 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975704 2.731235 4.161860 9.485962 2.159913 34 H 4.070078 3.300896 3.916529 11.136689 2.193617 35 H 2.788826 5.287870 7.162270 9.302648 2.829140 36 H 4.056945 5.499282 6.959492 11.051007 2.764578 37 H 3.249704 6.381142 7.969545 10.117983 3.498893 38 H 3.790148 1.920710 4.050612 9.743715 1.932024 39 H 5.269196 3.536689 4.938836 11.522509 2.709380 40 H 7.581397 6.052065 5.759784 15.064894 4.726809 41 H 7.572041 5.288362 5.822225 13.983814 4.712078 42 H 6.412331 3.226026 2.152757 12.924735 4.004450 43 H 3.358086 7.318094 8.674025 7.740842 5.823867 44 H 7.107225 2.102387 2.149581 11.951735 4.950637 45 H 4.108536 8.202031 9.821762 5.631443 7.093175 46 H 2.446980 5.923023 8.084879 5.650215 4.884270 47 H 5.844445 9.635583 11.407908 3.492276 8.893203 48 H 4.842406 7.804203 9.969468 3.492706 7.274625 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871116 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916079 18 C 3.672445 4.451329 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831663 5.824795 20 C 4.744702 4.799854 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609928 6.111299 5.431823 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174059 6.526272 24 C 4.938687 5.581619 7.045900 5.325870 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679874 8.326092 6.620464 4.728341 27 C 5.219296 5.885517 7.081141 5.345106 4.121074 28 C 7.360711 7.820500 9.434411 7.690333 5.975667 29 C 6.581723 7.151315 8.351144 6.619082 5.506201 30 C 7.542750 8.031702 9.450560 7.694298 6.305570 31 C 8.916925 9.357444 10.751300 8.998526 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125491 35 H 2.165422 4.185682 3.537445 1.091009 2.744145 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746065 39 H 3.762740 3.868981 2.130447 3.647094 4.943980 40 H 5.144829 5.084999 3.426304 5.605980 6.464844 41 H 5.629558 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920039 6.387464 5.616464 43 H 4.944738 5.449295 7.188717 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818370 8.580516 6.945473 4.859429 46 H 4.566113 5.329010 6.253293 4.559590 3.714016 47 H 8.300353 8.701546 10.409952 8.675431 6.872128 48 H 7.044677 7.611789 8.613077 6.933237 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814648 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286133 6.827760 4.503040 4.967802 22 C 6.654632 7.289118 1.372965 8.007834 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797894 1.469647 9.267849 9.165725 25 C 4.878313 4.314080 7.253578 5.543564 5.039918 26 C 9.117100 9.143449 2.509658 10.483534 10.510185 27 C 8.136417 7.597793 2.481219 9.433196 8.964653 28 C 10.316849 10.141705 3.778426 11.674841 11.520456 29 C 9.457609 8.766793 3.760660 10.737434 10.123242 30 C 10.474951 9.978205 4.270776 11.795616 11.350213 31 C 11.821740 11.197370 5.699034 13.127690 12.559282 32 H 2.736696 3.857051 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630466 5.466153 5.742717 34 H 2.891524 4.123421 4.789280 4.167404 5.117062 35 H 4.547001 3.839361 4.089925 5.565096 4.988107 36 H 3.345340 3.003217 5.342255 4.126964 3.842811 37 H 4.526212 4.631124 4.294143 5.487934 5.574457 38 H 4.015140 2.892897 4.929590 5.068693 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781829 7.101132 4.363316 5.343282 43 H 7.573204 8.328461 2.219827 8.915731 9.582052 44 H 5.764073 4.861774 7.957796 6.324349 5.492400 45 H 9.227913 9.524059 2.744105 10.599312 10.867113 46 H 7.388462 6.654105 2.669064 8.637372 8.005659 47 H 11.240175 11.164333 4.653813 12.608159 12.542953 48 H 9.807964 8.861104 4.628225 11.031375 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040135 8.845215 0.000000 24 C 7.831981 2.536957 9.801346 0.000000 25 C 2.089372 7.653747 5.590004 7.959545 0.000000 26 C 8.831372 3.022845 11.093194 1.402964 9.029177 27 C 8.055452 3.775694 9.774216 1.402382 7.837934 28 C 9.883839 4.406270 12.200369 2.424425 9.869640 29 C 9.194375 4.956927 11.009067 2.425332 8.787861 30 C 10.053266 5.215039 12.167423 2.801321 9.763687 31 C 11.286037 6.619654 13.438940 4.229598 10.848376 32 H 4.932051 4.210176 4.841782 5.685541 6.023789 33 H 3.200709 3.813807 6.125282 4.665786 3.870578 34 H 2.644134 4.597201 5.107104 6.059914 4.134403 35 H 6.395686 4.867239 5.722387 4.890380 6.516176 36 H 6.130328 5.780778 4.311364 6.390265 6.561047 37 H 6.992462 4.639012 5.928879 5.348553 7.579847 38 H 3.676106 5.656089 5.115236 5.628950 3.138568 39 H 4.673281 7.271871 3.372147 7.420731 4.257624 40 H 5.014880 8.509368 2.162193 9.983310 6.292922 41 H 5.752461 9.428396 2.144692 9.837584 5.504517 42 H 1.081204 6.933268 5.138537 8.219887 3.149161 43 H 7.602223 1.080621 9.816622 2.946991 8.460004 44 H 3.135160 8.472836 6.176517 8.523604 1.081474 45 H 8.938693 2.724624 11.328458 2.165072 9.361419 46 H 7.495586 4.041942 8.879655 2.146511 7.179598 47 H 10.709675 5.065159 13.184777 3.407462 10.753428 48 H 9.558003 5.899373 11.170684 3.408667 8.934386 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701882 5.033393 6.817922 6.267651 7.067095 34 H 7.053716 6.561804 8.284158 7.868365 8.649520 35 H 6.246467 4.652204 7.182042 5.841636 7.013042 36 H 7.700592 6.336348 8.755502 7.577662 8.706240 37 H 6.539022 5.498957 7.627067 6.752591 7.724374 38 H 6.922294 5.333557 7.787592 6.409713 7.568156 39 H 8.795602 7.042551 9.686063 8.119204 9.389374 40 H 11.140723 10.255920 12.380705 11.587595 12.590596 41 H 11.208394 9.504672 12.145441 10.585490 11.866436 42 H 9.152794 8.599613 10.284882 9.794214 10.582172 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590780 8.255432 10.319919 9.086187 10.091749 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387792 3.255222 0.000000 34 H 10.014066 2.600319 1.779291 0.000000 35 H 8.253188 3.058780 4.263555 4.742530 0.000000 36 H 9.983763 2.497022 4.715380 4.521859 1.776177 37 H 9.030403 2.473890 4.856456 4.871169 1.774211 38 H 8.739456 4.031682 2.596254 3.461022 3.486427 39 H 10.539919 4.317406 4.524857 4.582933 3.537710 40 H 13.949321 4.492494 6.144177 4.647854 6.435107 41 H 13.012469 5.803943 6.595761 6.117197 5.550277 42 H 11.860735 4.892950 3.583637 2.543196 6.828778 43 H 6.630067 5.142331 4.653313 5.377853 5.923695 44 H 11.080801 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852224 7.031708 6.730765 46 H 4.595074 5.568997 4.604090 6.095476 3.760322 47 H 2.674790 8.952425 7.677650 9.100730 8.212687 48 H 2.674674 8.044441 6.794753 8.420512 6.039847 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164104 4.705045 2.406569 0.000000 40 H 4.929322 6.131863 6.047395 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394255 7.166107 4.506688 5.344250 4.655058 43 H 6.816028 5.599307 6.650624 8.332466 9.349284 44 H 7.244552 8.325997 3.662061 4.639128 7.108610 45 H 8.028975 6.785776 7.414432 9.288271 11.167951 46 H 5.482084 4.845249 4.479075 6.044135 9.511453 47 H 9.751572 8.559792 8.797364 10.735287 13.276253 48 H 7.808022 7.138915 6.533476 8.108714 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217682 0.000000 43 H 10.473606 7.597076 0.000000 44 H 5.766178 4.166474 9.281390 0.000000 45 H 11.638130 9.138449 2.245582 10.004303 0.000000 46 H 8.497686 8.099059 4.796306 7.574036 4.297090 47 H 13.190335 11.064165 4.696867 11.209071 2.451697 48 H 10.539268 10.243588 6.345035 9.119305 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632368225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3378 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000002926 -0.000001907 2 9 0.000000281 -0.000002211 -0.000000795 3 9 -0.000000118 0.000001192 -0.000000227 4 8 -0.000000210 0.000001387 0.000000534 5 7 0.000000131 -0.000001023 0.000002504 6 7 0.000000143 -0.000000131 -0.000001240 7 7 -0.000000366 0.000000178 0.000003695 8 7 -0.000000193 -0.000000897 0.000004730 9 7 -0.000000316 0.000002460 0.000000033 10 6 0.000000035 0.000000087 0.000000090 11 6 0.000000113 -0.000000377 -0.000001569 12 6 -0.000000004 -0.000001182 0.000001250 13 6 -0.000000056 0.000000300 0.000000024 14 6 0.000000038 0.000001000 -0.000002659 15 6 0.000000202 -0.000000996 -0.000001545 16 6 0.000000116 -0.000000824 -0.000000321 17 6 -0.000000223 0.000001781 0.000000272 18 6 0.000000194 -0.000001070 -0.000001303 19 6 0.000000120 -0.000000536 -0.000000488 20 6 -0.000000259 0.000002093 0.000000220 21 6 0.000000132 -0.000001961 0.000003543 22 6 0.000000410 -0.000002566 -0.000001779 23 6 -0.000000117 0.000000912 -0.000000145 24 6 0.000000094 -0.000000345 -0.000001001 25 6 -0.000000262 0.000000102 0.000004764 26 6 0.000000150 -0.000001147 -0.000001200 27 6 -0.000000147 0.000001208 -0.000000631 28 6 0.000000067 -0.000000475 -0.000000742 29 6 -0.000000293 0.000001960 -0.000000503 30 6 -0.000000152 0.000001099 -0.000000415 31 6 0.000000008 0.000001915 -0.000000327 32 1 0.000000249 -0.000001290 -0.000001991 33 1 0.000000072 -0.000001429 0.000001331 34 1 0.000000238 -0.000002389 0.000000793 35 1 -0.000000090 0.000001939 -0.000002261 36 1 -0.000000024 0.000001444 -0.000002709 37 1 0.000000137 0.000000676 -0.000003810 38 1 -0.000000244 0.000001359 0.000001680 39 1 -0.000000327 0.000002680 0.000000591 40 1 0.000000210 -0.000001459 -0.000000797 41 1 -0.000000394 0.000003222 0.000000480 42 1 0.000000117 -0.000002922 0.000003231 43 1 0.000000476 -0.000003493 -0.000001859 44 1 -0.000000447 0.000001033 0.000005639 45 1 0.000000362 -0.000002349 -0.000001447 46 1 -0.000000167 0.000001870 -0.000000622 47 1 0.000000191 -0.000001073 -0.000000959 48 1 -0.000000336 0.000003176 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000036 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 34 35 36 37 38 39 133 DE= -6.00D-11 DEPred=-1.85D-12 R= 3.24D+01 Trust test= 3.24D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00061 0.00197 0.00284 0.00313 0.00488 Eigenvalues --- 0.00551 0.01021 0.01235 0.01456 0.01517 Eigenvalues --- 0.01813 0.01874 0.01926 0.02010 0.02068 Eigenvalues --- 0.02095 0.02138 0.02171 0.02172 0.02184 Eigenvalues --- 0.02193 0.02208 0.02218 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02520 0.02910 0.03362 0.03977 0.04633 Eigenvalues --- 0.04891 0.05123 0.05409 0.05607 0.05672 Eigenvalues --- 0.05778 0.05982 0.06167 0.06788 0.07239 Eigenvalues --- 0.07573 0.08447 0.08854 0.09303 0.11896 Eigenvalues --- 0.12452 0.14393 0.14496 0.15028 0.15458 Eigenvalues --- 0.15953 0.15980 0.16002 0.16006 0.16036 Eigenvalues --- 0.16043 0.16057 0.16289 0.16318 0.16873 Eigenvalues --- 0.18708 0.18849 0.20260 0.21347 0.21510 Eigenvalues --- 0.21943 0.22472 0.22790 0.23379 0.23587 Eigenvalues --- 0.24049 0.24496 0.24542 0.24841 0.24990 Eigenvalues --- 0.25177 0.25777 0.25952 0.27004 0.27498 Eigenvalues --- 0.28142 0.28529 0.30036 0.30440 0.31109 Eigenvalues --- 0.32747 0.33048 0.33847 0.34454 0.34482 Eigenvalues --- 0.34514 0.34640 0.34777 0.35129 0.35287 Eigenvalues --- 0.35407 0.35450 0.35468 0.35530 0.35602 Eigenvalues --- 0.35762 0.35814 0.36037 0.36078 0.36249 Eigenvalues --- 0.37945 0.41195 0.42076 0.42622 0.42942 Eigenvalues --- 0.43528 0.43612 0.45305 0.45863 0.46209 Eigenvalues --- 0.46476 0.46581 0.47411 0.47736 0.48029 Eigenvalues --- 0.48355 0.49456 0.50513 0.51860 0.52292 Eigenvalues --- 0.53477 0.55118 0.55773 0.57590 0.61323 Eigenvalues --- 0.63600 0.65008 1.27716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.65714270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.06547002D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 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1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79357 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 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-0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.807252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699225 2.560495 2 9 0 -3.564194 -1.141140 1.726118 3 9 0 -6.997836 -1.095842 -1.446806 4 8 0 -0.865141 0.299099 -1.248631 5 7 0 -2.138672 2.031009 0.744901 6 7 0 1.551828 -1.018688 0.226069 7 7 0 -1.836901 2.740391 -0.362830 8 7 0 -3.519332 3.728125 0.763316 9 7 0 8.662033 0.908801 -1.677643 10 6 0 -1.555351 -0.206460 -0.134787 11 6 0 -0.883257 -1.559381 0.254216 12 6 0 -1.436214 0.798071 1.034073 13 6 0 -3.029951 -0.451155 -0.476843 14 6 0 -0.800264 -2.502910 -0.946789 15 6 0 0.480486 -1.380409 0.864368 16 6 0 -3.962136 -0.902167 0.458143 17 6 0 -3.507686 -0.230940 -1.770220 18 6 0 2.651603 -0.963635 1.052150 19 6 0 -5.296489 -1.126409 0.164192 20 6 0 -4.838482 -0.441981 -2.116396 21 6 0 -3.143224 2.630368 1.400135 22 6 0 2.402602 -1.301839 2.359304 23 6 0 -5.711759 -0.886708 -1.136776 24 6 0 3.948688 -0.565170 0.487650 25 6 0 -2.694749 3.745800 -0.308712 26 6 0 5.109987 -0.509762 1.272902 27 6 0 4.036732 -0.229588 -0.871139 28 6 0 6.322505 -0.131736 0.722099 29 6 0 5.244376 0.149924 -1.433827 30 6 0 6.396694 0.200987 -0.638258 31 6 0 7.645465 0.591201 -1.211217 32 1 0 -1.524016 -2.012526 1.016857 33 1 0 -0.379397 1.029932 1.189483 34 1 0 -1.852693 0.390272 1.955059 35 1 0 -0.145847 -2.084457 -1.712907 36 1 0 -1.791233 -2.664025 -1.378820 37 1 0 -0.399251 -3.470730 -0.635011 38 1 0 -1.068413 1.252699 -1.303745 39 1 0 -2.801798 0.108824 -2.519678 40 1 0 -5.983362 -1.475463 0.925912 41 1 0 -5.196864 -0.267886 -3.124651 42 1 0 -3.555695 2.243196 2.321529 43 1 0 3.085087 -1.341544 3.196191 44 1 0 -2.716501 4.514515 -1.069101 45 1 0 5.073524 -0.764538 2.326816 46 1 0 3.139928 -0.270923 -1.478777 47 1 0 7.214220 -0.092694 1.338454 48 1 0 5.301359 0.407531 -2.486094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430592 0.000000 3 F 8.744706 4.675404 0.000000 4 O 4.595134 4.267119 6.292462 0.000000 5 N 5.055918 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332806 8.712131 3.122986 4.815561 7 N 5.912208 4.734292 6.521268 2.772880 1.349577 8 N 7.136057 4.963742 6.344705 4.780260 2.187867 9 N 9.345861 12.855678 15.789344 9.556298 11.125794 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830174 3.086883 6.363680 2.390151 3.835067 12 C 3.653926 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417631 2.906575 14 C 3.918412 4.078990 6.374932 2.818967 5.020914 15 C 1.746932 4.142378 7.832484 3.015995 4.302561 16 C 5.222125 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254748 9.968648 4.388118 5.657653 19 C 6.530295 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646684 21 C 5.937865 3.808904 6.070234 4.200052 1.340778 22 C 1.710429 6.002450 10.143823 5.124289 5.859807 23 C 7.489971 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636029 11.128797 5.189854 6.622860 25 C 7.053731 5.364573 6.576725 4.013809 2.088021 26 C 4.698070 8.708930 12.423353 6.535637 7.699180 27 C 4.973003 8.083981 11.083478 4.944732 6.771817 28 C 6.072587 9.988681 13.530156 7.465363 8.733241 29 C 6.289890 9.446851 12.305440 6.114143 7.924313 30 C 6.761257 10.325254 13.481430 7.288102 8.838246 31 C 8.185533 11.716885 14.742045 8.515700 10.081111 32 H 2.767223 2.329097 6.072286 3.303053 4.099016 33 H 3.256715 3.891589 7.434559 2.591228 2.072404 34 H 3.393043 2.308001 6.344581 3.353685 2.058709 35 H 4.383497 4.939822 6.928053 2.532642 5.191265 36 H 4.786747 3.886285 5.438064 3.107201 5.164712 37 H 3.830535 4.584625 7.059775 3.847752 5.932864 38 H 5.192027 4.597766 6.379199 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933691 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441589 42 H 5.843716 3.436322 6.099005 4.874899 2.130430 43 H 2.445227 6.812798 11.103294 6.168667 6.683606 44 H 7.988078 6.365395 7.067432 4.607548 3.129264 45 H 4.428414 8.666766 12.651787 7.013051 7.895145 46 H 4.905288 7.481569 10.171322 4.051971 6.173108 47 H 6.770903 10.836223 14.517111 8.492501 9.609319 48 H 7.114109 9.936756 12.434245 6.290373 8.272186 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608833 10.738299 12.739408 0.000000 10 C 3.231795 2.969040 4.488292 10.393226 0.000000 11 C 2.494550 4.447270 5.930075 10.046719 1.559945 12 C 3.589133 2.425797 3.605261 10.456589 1.545803 13 C 4.669998 3.409154 4.386784 11.831902 1.533403 14 C 3.018419 5.376600 7.010249 10.085087 2.550135 15 C 1.298477 4.884392 6.488904 8.867920 2.553645 16 C 5.520076 4.296376 4.661417 12.931002 2.574527 17 C 5.495853 3.687964 4.700334 12.223324 2.546930 18 C 1.376571 5.989043 7.757350 6.861709 4.436283 19 C 6.849444 5.215231 5.204203 14.225848 3.864169 20 C 6.830505 4.712958 5.236667 13.575014 3.842030 21 C 6.061151 2.196959 1.323656 12.320739 3.595124 22 C 2.314018 6.459335 7.932025 7.769449 4.804762 23 C 7.391513 5.363708 5.451034 14.495595 4.329254 24 C 2.453373 6.717372 8.618567 5.392282 5.550725 25 C 6.404666 1.322755 1.352588 11.785543 4.116896 26 C 3.743710 7.842089 9.627280 4.830638 6.819114 27 C 2.828655 6.601418 8.684990 4.831127 5.640403 28 C 4.877713 8.717917 10.571754 3.509255 7.924674 29 C 4.213765 7.615906 9.717692 3.509376 6.931869 30 C 5.070246 8.620703 10.617565 2.590961 7.978379 31 C 6.464514 9.759818 11.764003 1.162684 9.297849 32 H 3.327743 4.958996 6.082815 10.933895 2.142228 33 H 2.975674 2.731238 4.161857 9.485912 2.159913 34 H 4.070054 3.300896 3.916529 11.136645 2.193617 35 H 2.788834 5.287866 7.162276 9.302666 2.829141 36 H 4.056952 5.499275 6.959501 11.051025 2.764577 37 H 3.249720 6.381139 7.969551 10.118016 3.498893 38 H 3.790144 1.920708 4.050615 9.743697 1.932024 39 H 5.269201 3.536688 4.938851 11.522518 2.709380 40 H 7.581392 6.052058 5.759792 15.064886 4.726809 41 H 7.572046 5.288359 5.822243 13.983829 4.712078 42 H 6.412303 3.226026 2.152757 12.924661 4.004457 43 H 3.358086 7.318113 8.674029 7.740842 5.823873 44 H 7.107210 2.102387 2.149581 11.951675 4.950637 45 H 4.108536 8.201993 9.821697 5.631443 7.093161 46 H 2.446980 5.923021 8.084869 5.650216 4.884272 47 H 5.844446 9.635534 11.407830 3.492276 8.893186 48 H 4.842407 7.804180 9.969433 3.492706 7.274620 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066277 0.000000 15 C 1.504697 2.906598 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812302 4.486716 17 C 3.570815 3.635096 1.396263 3.629052 4.916081 18 C 3.672445 4.451313 5.905973 4.275572 2.218719 19 C 4.435333 4.400231 2.450323 4.831674 5.824792 20 C 4.744701 4.799855 2.441106 4.682159 6.169037 21 C 4.896384 2.530849 3.609939 6.111306 5.431818 22 C 3.910830 4.571911 6.187086 4.757224 2.436295 23 C 5.069692 5.082455 2.795945 5.174068 6.526271 24 C 4.938688 5.581593 7.045896 5.325880 3.582591 25 C 5.634122 3.475067 4.213676 6.560686 6.142984 26 C 6.169149 6.679837 8.326082 6.620479 4.728341 27 C 5.219297 5.885496 7.081142 5.345115 4.121075 28 C 7.360712 7.820459 9.434401 7.690351 5.975668 29 C 6.581724 7.151287 8.351144 6.619094 5.506202 30 C 7.542751 8.031666 9.450555 7.694314 6.305570 31 C 8.916927 9.357404 10.751294 8.998544 7.715713 32 H 1.094319 2.812020 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762937 1.089940 2.829856 4.230701 3.125483 35 H 2.165422 4.185680 3.537454 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440970 37 H 2.162925 4.699340 4.007921 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782053 3.746072 39 H 3.762738 3.868983 2.130447 3.647091 4.943984 40 H 5.144831 5.084998 3.426304 5.605993 6.464840 41 H 5.629556 5.707341 3.426366 5.391522 7.027253 42 H 5.086777 2.870214 3.920054 6.387475 5.616457 43 H 4.944737 5.449300 7.188718 5.797328 3.496120 44 H 6.481061 4.458075 5.010678 7.275382 6.979194 45 H 6.356940 6.818330 8.580503 6.945489 4.859429 46 H 4.566115 5.329000 6.253301 4.559594 3.714016 47 H 8.300354 8.701501 10.409940 8.675450 6.872128 48 H 7.044679 7.611766 8.613080 6.933248 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814651 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758262 1.391184 8.149429 2.424726 0.000000 21 C 3.746567 4.286148 6.827736 4.503051 4.967818 22 C 6.654625 7.289122 1.372965 8.007827 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918054 7.797898 1.469648 9.267843 9.165729 25 C 4.878313 4.314086 7.253565 5.543564 5.039923 26 C 9.117085 9.143448 2.509658 10.483522 10.510185 27 C 8.136415 7.597802 2.481219 9.433197 8.964664 28 C 10.316834 10.141704 3.778426 11.674829 11.520457 29 C 9.457606 8.766801 3.760660 10.737435 10.123254 30 C 10.474942 9.978209 4.270776 11.795611 11.350220 31 C 11.821731 11.197374 5.699035 13.127685 12.559290 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135684 4.487297 3.630445 5.466152 5.742718 34 H 2.891523 4.123422 4.789259 4.167403 5.117062 35 H 4.547013 3.839371 4.089929 5.565111 4.988121 36 H 3.345355 3.003216 5.342260 4.126981 3.842815 37 H 4.526218 4.631124 4.294154 5.487942 5.574459 38 H 4.015138 2.892895 4.929594 5.068690 4.212572 39 H 3.352001 1.084161 6.606642 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917858 3.400511 1.084124 42 H 3.678411 4.781848 7.101102 4.363336 5.343304 43 H 7.573197 8.328465 2.219827 8.915723 9.582053 44 H 5.764072 4.861778 7.957787 6.324347 5.492402 45 H 9.227894 9.524054 2.744105 10.599295 10.867108 46 H 7.388467 6.654120 2.669064 8.637380 8.005676 47 H 11.240157 11.164329 4.653813 12.608144 12.542951 48 H 9.807965 8.861117 4.628225 11.031380 10.182078 21 22 23 24 25 21 C 0.000000 22 C 6.865744 0.000000 23 C 5.040149 8.845211 0.000000 24 C 7.831942 2.536957 9.801346 0.000000 25 C 2.089372 7.653754 5.590006 7.959517 0.000000 26 C 8.831314 3.022844 11.093188 1.402964 9.029132 27 C 8.055421 3.775694 9.774224 1.402382 7.837913 28 C 9.883773 4.406270 12.200365 2.424425 9.869586 29 C 9.194334 4.956927 11.009075 2.425332 8.787828 30 C 10.053208 5.215039 12.167425 2.801321 9.763639 31 C 11.285973 6.619654 13.438943 4.229598 10.848320 32 H 4.932058 4.210174 4.841776 5.685542 6.023791 33 H 3.200705 3.813811 6.125282 4.665752 3.870579 34 H 2.644133 4.597194 5.107104 6.059883 4.134403 35 H 6.395692 4.867236 5.722403 4.890389 6.516177 36 H 6.130340 5.780776 4.311376 6.390274 6.561046 37 H 6.992467 4.639008 5.928885 5.348572 7.579848 38 H 3.676109 5.656106 5.115233 5.628947 3.138569 39 H 4.673295 7.271879 3.372147 7.420739 4.257632 40 H 5.014889 8.509356 2.162193 9.983302 6.292921 41 H 5.752478 9.428399 2.144692 9.837593 5.504523 42 H 1.081204 6.933254 5.138559 8.219842 3.149161 43 H 7.602221 1.080621 9.816617 2.946991 8.460019 44 H 3.135160 8.472847 6.176516 8.523580 1.081474 45 H 8.938628 2.724623 11.328447 2.165072 9.361369 46 H 7.495574 4.041942 8.879669 2.146511 7.179594 47 H 10.709599 5.065159 13.184770 3.407462 10.753365 48 H 9.557968 5.899373 11.170697 3.408668 8.934359 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401205 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428278 32 H 6.806898 6.137207 8.074165 7.516193 8.389082 33 H 5.701838 5.033363 6.817874 6.267614 7.067050 34 H 7.053674 6.561780 8.284114 7.868336 8.649481 35 H 6.246481 4.652213 7.182058 5.841648 7.013058 36 H 7.700605 6.336355 8.755517 7.577673 8.706255 37 H 6.539050 5.498973 7.627099 6.752612 7.724403 38 H 6.922283 5.333557 7.787578 6.409706 7.568143 39 H 8.795605 7.042564 9.686067 8.119217 9.389382 40 H 11.140708 10.255919 12.380690 11.587594 12.590588 41 H 11.208398 9.504688 12.145447 10.585507 11.866448 42 H 9.152729 8.599578 10.284810 9.794169 10.582108 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590738 8.255414 10.319868 9.086157 10.091703 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788927 0.000000 33 H 8.387744 3.255227 0.000000 34 H 10.014025 2.600325 1.779291 0.000000 35 H 8.253205 3.058780 4.263547 4.742529 0.000000 36 H 9.983780 2.497023 4.715377 4.521864 1.776177 37 H 9.030435 2.473888 4.856453 4.871170 1.774211 38 H 8.739440 4.031682 2.596257 3.461022 3.486424 39 H 10.539928 4.317399 4.524859 4.582934 3.537716 40 H 13.949313 4.492491 6.144176 4.647852 6.435123 41 H 13.012482 5.803936 6.595762 6.117197 5.550290 42 H 11.860665 4.892960 3.583631 2.543195 6.828786 43 H 6.630067 5.142328 4.653324 5.377850 5.923690 44 H 11.080746 6.955249 4.765037 5.186625 7.111201 45 H 4.579365 6.841125 5.852178 7.031662 6.730779 46 H 4.595074 5.568998 4.604072 6.095464 3.760325 47 H 2.674790 8.952427 7.677597 9.100680 8.212705 48 H 2.674674 8.044443 6.794720 8.420486 6.039857 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983570 4.817236 0.000000 39 H 3.164094 4.705041 2.406568 0.000000 40 H 4.929342 6.131872 6.047393 4.950192 0.000000 41 H 4.515277 6.282802 4.761512 2.498849 4.299288 42 H 6.394273 7.166116 4.506692 5.344267 4.655076 43 H 6.816024 5.599300 6.650645 8.332475 9.349271 44 H 7.244548 8.325996 3.662061 4.639133 7.108606 45 H 8.028990 6.785806 7.414419 9.288271 11.167930 46 H 5.482087 4.845255 4.479084 6.044154 9.511459 47 H 9.751590 8.559827 8.797346 10.735288 13.276234 48 H 7.808032 7.138933 6.533471 8.108730 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217704 0.000000 43 H 10.473610 7.597064 0.000000 44 H 5.766181 4.166474 9.281410 0.000000 45 H 11.638129 9.138376 2.245580 10.004256 0.000000 46 H 8.497707 8.099043 4.796307 7.574036 4.297090 47 H 13.190338 11.064081 4.696866 11.209010 2.451696 48 H 10.539290 10.243549 6.345036 9.119280 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635082042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3407 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2259 2139. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000428 -0.000002853 -0.000001949 2 9 0.000000306 -0.000002254 -0.000000651 3 9 -0.000000170 0.000001174 -0.000000246 4 8 -0.000000137 0.000001323 0.000000630 5 7 -0.000000291 -0.000000936 0.000002990 6 7 -0.000000006 -0.000000279 -0.000001281 7 7 -0.000000040 0.000000395 0.000003232 8 7 -0.000000064 -0.000001410 0.000004994 9 7 -0.000000292 0.000002435 0.000000016 10 6 -0.000000068 0.000000009 0.000000011 11 6 0.000000176 -0.000000404 -0.000001486 12 6 0.000000186 -0.000001457 0.000001154 13 6 -0.000000040 0.000000364 -0.000000030 14 6 0.000000015 0.000001064 -0.000002655 15 6 0.000000201 -0.000000943 -0.000001610 16 6 0.000000151 -0.000000745 -0.000000530 17 6 -0.000000221 0.000001772 0.000000348 18 6 0.000000204 -0.000000986 -0.000001394 19 6 0.000000009 -0.000000574 -0.000000517 20 6 -0.000000225 0.000002095 0.000000258 21 6 -0.000000148 -0.000001707 0.000003538 22 6 0.000000374 -0.000002611 -0.000001601 23 6 -0.000000030 0.000000913 -0.000000122 24 6 0.000000071 -0.000000292 -0.000001158 25 6 -0.000000302 0.000000191 0.000004715 26 6 0.000000289 -0.000001157 -0.000001111 27 6 -0.000000046 0.000001270 -0.000000679 28 6 0.000000115 -0.000000417 -0.000001010 29 6 -0.000000094 0.000001969 -0.000000295 30 6 -0.000000097 0.000001128 -0.000000596 31 6 -0.000000370 0.000001822 -0.000000143 32 1 0.000000268 -0.000001274 -0.000002003 33 1 0.000000131 -0.000001394 0.000001339 34 1 0.000000226 -0.000002362 0.000000781 35 1 -0.000000101 0.000001914 -0.000002258 36 1 -0.000000001 0.000001438 -0.000002709 37 1 0.000000140 0.000000681 -0.000003820 38 1 -0.000000273 0.000001460 0.000001697 39 1 -0.000000362 0.000002687 0.000000616 40 1 0.000000215 -0.000001470 -0.000000791 41 1 -0.000000403 0.000003222 0.000000489 42 1 0.000000216 -0.000002879 0.000003019 43 1 0.000000548 -0.000003488 -0.000001791 44 1 -0.000000422 0.000001025 0.000005643 45 1 0.000000318 -0.000002387 -0.000001396 46 1 -0.000000195 0.000001884 -0.000000620 47 1 0.000000175 -0.000001115 -0.000000940 48 1 -0.000000366 0.000003160 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000046 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 35 36 37 38 39 134 DE= 2.50D-11 DEPred=-7.81D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00063 0.00192 0.00295 0.00309 0.00490 Eigenvalues --- 0.00552 0.01022 0.01235 0.01452 0.01515 Eigenvalues --- 0.01815 0.01882 0.01927 0.02011 0.02069 Eigenvalues --- 0.02096 0.02139 0.02171 0.02171 0.02183 Eigenvalues --- 0.02194 0.02208 0.02217 0.02233 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02315 0.02477 Eigenvalues --- 0.02520 0.02907 0.03352 0.03973 0.04640 Eigenvalues --- 0.04877 0.05124 0.05413 0.05607 0.05672 Eigenvalues --- 0.05771 0.05982 0.06147 0.06800 0.07224 Eigenvalues --- 0.07567 0.08445 0.08864 0.09304 0.11947 Eigenvalues --- 0.12455 0.14395 0.14499 0.15058 0.15460 Eigenvalues --- 0.15953 0.15978 0.16003 0.16007 0.16037 Eigenvalues --- 0.16046 0.16059 0.16281 0.16320 0.16890 Eigenvalues --- 0.18708 0.18834 0.20244 0.21358 0.21488 Eigenvalues --- 0.21943 0.22474 0.22787 0.23382 0.23585 Eigenvalues --- 0.24052 0.24477 0.24550 0.24839 0.24991 Eigenvalues --- 0.25178 0.25780 0.25960 0.27021 0.27512 Eigenvalues --- 0.28132 0.28562 0.30039 0.30443 0.31111 Eigenvalues --- 0.32750 0.33052 0.33853 0.34455 0.34484 Eigenvalues --- 0.34514 0.34642 0.34776 0.35129 0.35288 Eigenvalues --- 0.35408 0.35449 0.35472 0.35530 0.35602 Eigenvalues --- 0.35765 0.35818 0.36038 0.36079 0.36280 Eigenvalues --- 0.37944 0.41194 0.42081 0.42620 0.42954 Eigenvalues --- 0.43540 0.43624 0.45310 0.45864 0.46230 Eigenvalues --- 0.46466 0.46584 0.47405 0.47737 0.48024 Eigenvalues --- 0.48375 0.49453 0.50539 0.51871 0.52250 Eigenvalues --- 0.53515 0.55127 0.55781 0.57594 0.61346 Eigenvalues --- 0.63654 0.65006 1.27724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.73958556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.26281182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79357 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 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0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D5 -2.81115 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00001 -0.98434 D11 1.10212 -0.00000 0.00000 -0.00001 -0.00001 1.10211 D12 -3.12183 -0.00000 0.00000 -0.00001 -0.00001 -3.12184 D13 2.11273 -0.00000 0.00000 -0.00002 -0.00002 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00002 -0.00002 -2.08402 D15 -0.02477 -0.00000 0.00000 -0.00002 -0.00002 -0.02479 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00001 0.00001 -3.10595 D19 0.04302 0.00000 0.00000 0.00001 0.00001 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 0.00001 0.00001 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99116 -0.00000 0.00000 -0.00001 -0.00001 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22151 D36 1.17175 -0.00000 0.00000 -0.00001 -0.00001 1.17174 D37 -2.94271 -0.00000 0.00000 -0.00001 -0.00001 -2.94272 D38 -0.89454 0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01914 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06933 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11719 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91646 0.00000 0.00000 -0.00000 -0.00000 1.91646 D64 -1.25245 -0.00000 0.00000 -0.00001 -0.00001 -1.25246 D65 -2.18633 -0.00000 0.00000 -0.00000 -0.00000 -2.18634 D66 0.92794 -0.00000 0.00000 -0.00001 -0.00001 0.92794 D67 -0.12141 -0.00000 0.00000 -0.00000 -0.00000 -0.12141 D68 2.99287 -0.00000 0.00000 -0.00001 -0.00001 2.99286 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00001 0.00001 3.13797 D87 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00208 0.00000 0.00000 0.00001 0.00001 -0.00207 D89 -3.12427 0.00000 0.00000 0.00010 0.00010 -3.12418 D90 0.01750 0.00000 0.00000 0.00010 0.00010 0.01760 D91 0.01570 0.00000 0.00000 0.00010 0.00010 0.01580 D92 -3.12571 0.00000 0.00000 0.00010 0.00010 -3.12561 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 -0.00000 0.00000 0.00001 0.00001 0.00125 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14052 D105 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00001 -0.00001 3.14025 D112 -0.00072 -0.00000 0.00000 -0.00001 -0.00001 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.960022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699186 2.560521 2 9 0 -3.564202 -1.141130 1.726121 3 9 0 -6.997822 -1.095865 -1.446828 4 8 0 -0.865132 0.299098 -1.248619 5 7 0 -2.138684 2.031016 0.744892 6 7 0 1.551831 -1.018684 0.226084 7 7 0 -1.836900 2.740396 -0.362837 8 7 0 -3.519361 3.728118 0.763276 9 7 0 8.662026 0.908787 -1.677670 10 6 0 -1.555350 -0.206456 -0.134777 11 6 0 -0.883254 -1.559372 0.254239 12 6 0 -1.436223 0.798083 1.034077 13 6 0 -3.029947 -0.451157 -0.476841 14 6 0 -0.800259 -2.502913 -0.946757 15 6 0 0.480488 -1.380392 0.864390 16 6 0 -3.962136 -0.902167 0.458142 17 6 0 -3.507673 -0.230951 -1.770223 18 6 0 2.651608 -0.963624 1.052163 19 6 0 -5.296486 -1.126415 0.164182 20 6 0 -4.838466 -0.441999 -2.116407 21 6 0 -3.143254 2.630367 1.400105 22 6 0 2.402607 -1.301808 2.359322 23 6 0 -5.711748 -0.886724 -1.136790 24 6 0 3.948691 -0.565169 0.487654 25 6 0 -2.694759 3.745797 -0.308738 26 6 0 5.110017 -0.509866 1.272875 27 6 0 4.036707 -0.229490 -0.871113 28 6 0 6.322531 -0.131843 0.722064 29 6 0 5.244348 0.150019 -1.433808 30 6 0 6.396692 0.200981 -0.638270 31 6 0 7.645460 0.591190 -1.211237 32 1 0 -1.524013 -2.012511 1.016884 33 1 0 -0.379407 1.029949 1.189493 34 1 0 -1.852707 0.390288 1.955063 35 1 0 -0.145843 -2.084465 -1.712879 36 1 0 -1.791227 -2.664034 -1.378786 37 1 0 -0.399244 -3.470729 -0.634970 38 1 0 -1.068404 1.252698 -1.303738 39 1 0 -2.801781 0.108811 -2.519678 40 1 0 -5.983363 -1.475467 0.925899 41 1 0 -5.196842 -0.267912 -3.124665 42 1 0 -3.555737 2.243195 2.321494 43 1 0 3.085092 -1.341496 3.196210 44 1 0 -2.716505 4.514509 -1.069130 45 1 0 5.073577 -0.764730 2.326769 46 1 0 3.139884 -0.270747 -1.478726 47 1 0 7.214267 -0.092884 1.338394 48 1 0 5.301309 0.407704 -2.486057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430605 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055916 3.613505 6.179987 2.931819 0.000000 6 N 2.560020 5.332813 8.712127 3.122981 4.815572 7 N 5.912201 4.734296 6.521277 2.772882 1.349577 8 N 7.136058 4.963734 6.344688 4.780254 2.187867 9 N 9.345861 12.855683 15.789324 9.556283 11.125805 10 C 3.848766 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653924 2.961041 6.377563 2.405375 1.448173 13 C 5.008008 2.369501 4.135282 2.417632 2.906573 14 C 3.918415 4.078984 6.374923 2.818970 5.020913 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222134 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254759 9.968648 4.388112 5.657666 19 C 6.530306 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133964 4.646682 21 C 5.937869 3.808894 6.070217 4.200047 1.340778 22 C 1.710430 6.002464 10.143829 5.124281 5.859814 23 C 7.489978 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128792 5.189846 6.622876 25 C 7.053726 5.364572 6.576724 4.013807 2.088021 26 C 4.698072 8.708961 12.423363 6.535653 7.699254 27 C 4.973002 8.083968 11.083452 4.944689 6.771767 28 C 6.072588 9.988708 13.530161 7.465374 8.733307 29 C 6.289888 9.446839 12.305411 6.114105 7.924270 30 C 6.761257 10.325261 13.481416 7.288089 8.838259 31 C 8.185533 11.716891 14.742028 8.515686 10.081122 32 H 2.767226 2.329097 6.072290 3.303054 4.099013 33 H 3.256708 3.891589 7.434560 2.591227 2.072404 34 H 3.393046 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939815 6.928039 2.532644 5.191265 36 H 4.786749 3.886274 5.438053 3.107209 5.164710 37 H 3.830539 4.584620 7.059769 3.847754 5.932863 38 H 5.192017 4.597767 6.379203 0.976581 2.438886 39 H 6.457622 4.491152 4.495443 2.324309 3.846036 40 H 6.933704 2.569917 2.608267 5.837285 5.206702 41 H 8.351585 5.192123 2.596954 4.754446 5.441588 42 H 5.843725 3.436306 6.098977 4.874892 2.130430 43 H 2.445228 6.812813 11.103301 6.168656 6.683609 44 H 7.988071 6.365396 7.067434 4.607547 3.129264 45 H 4.428417 8.666815 12.651813 7.013087 7.895267 46 H 4.905285 7.481535 10.171279 4.051892 6.172995 47 H 6.770906 10.836261 14.517125 8.492525 9.609417 48 H 7.114107 9.936730 12.434201 6.290314 8.272102 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608830 10.738297 12.739428 0.000000 10 C 3.231796 2.969043 4.488286 10.393221 0.000000 11 C 2.494549 4.447272 5.930070 10.046714 1.559945 12 C 3.589145 2.425797 3.605261 10.456599 1.545803 13 C 4.669997 3.409159 4.386771 11.831892 1.533403 14 C 3.018413 5.376604 7.010241 10.085076 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520078 4.296382 4.661405 12.930998 2.574527 17 C 5.495848 3.687970 4.700318 12.223303 2.546930 18 C 1.376571 5.989047 7.757368 6.861708 4.436284 19 C 6.849444 5.215238 5.204189 14.225840 3.864169 20 C 6.830499 4.712965 5.236649 13.574991 3.842030 21 C 6.061165 2.196960 1.323656 12.320762 3.595117 22 C 2.314019 6.459333 7.932038 7.769450 4.804763 23 C 7.391510 5.363716 5.451017 14.495578 4.329254 24 C 2.453372 6.717378 8.618590 5.392281 5.550726 25 C 6.404673 1.322755 1.352588 11.785549 4.116894 26 C 3.743709 7.842156 9.627375 4.830638 6.819138 27 C 2.828654 6.601351 8.684933 4.831126 5.640374 28 C 4.877711 8.717975 10.571842 3.509255 7.924693 29 C 4.213763 7.615846 9.717642 3.509376 6.931843 30 C 5.070244 8.620704 10.617586 2.590961 7.978376 31 C 6.464511 9.759817 11.764024 1.162684 9.297844 32 H 3.327743 4.958997 6.082808 10.933892 2.142228 33 H 2.975690 2.731234 4.161861 9.485927 2.159913 34 H 4.070067 3.300896 3.916529 11.136660 2.193617 35 H 2.788829 5.287870 7.162268 9.302653 2.829140 36 H 4.056948 5.499282 6.959489 11.051013 2.764578 37 H 3.249712 6.381142 7.969543 10.118003 3.498893 38 H 3.790140 1.920710 4.050611 9.743683 1.932024 39 H 5.269193 3.536693 4.938835 11.522492 2.709380 40 H 7.581394 6.052065 5.759779 15.064881 4.726809 41 H 7.572038 5.288367 5.822224 13.983799 4.712078 42 H 6.412320 3.226026 2.152757 12.924693 4.004448 43 H 3.358086 7.318105 8.674039 7.740844 5.823872 44 H 7.107214 2.102387 2.149581 11.951674 4.950637 45 H 4.108536 8.202108 9.821852 5.631443 7.093204 46 H 2.446978 5.922885 8.084741 5.650216 4.884214 47 H 5.844444 9.635626 11.407962 3.492276 8.893217 48 H 4.842404 7.804072 9.969330 3.492705 7.274578 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396262 3.629049 4.916079 18 C 3.672444 4.451325 5.905975 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896379 2.530849 3.609925 6.111297 5.431822 22 C 3.910831 4.571918 6.187089 4.757222 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938686 5.581607 7.045895 5.325872 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169147 6.679896 8.326101 6.620450 4.728341 27 C 5.219294 5.885459 7.081115 5.345130 4.121073 28 C 7.360710 7.820510 9.434415 7.690324 5.975667 29 C 6.581720 7.151257 8.351117 6.619105 5.506200 30 C 7.542747 8.031677 9.450548 7.694304 6.305569 31 C 8.916923 9.357415 10.751285 8.998533 7.715710 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762936 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726634 3.782056 3.746066 39 H 3.762738 3.868982 2.130447 3.647091 4.943980 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629556 5.707341 3.426366 5.391517 7.027251 42 H 5.086770 2.870215 3.920035 6.387462 5.616463 43 H 4.944738 5.449303 7.188721 5.797328 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818426 8.580539 6.945445 4.859430 46 H 4.566110 5.328915 6.253249 4.559636 3.714013 47 H 8.300352 8.701575 10.409964 8.675413 6.872127 48 H 7.044674 7.611707 8.613037 6.933273 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814647 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746553 4.286132 6.827757 4.503035 4.967800 22 C 6.654634 7.289121 1.372965 8.007836 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797890 1.469647 9.267844 9.165721 25 C 4.878311 4.314081 7.253574 5.543563 5.039919 26 C 9.117107 9.143458 2.509658 10.483541 10.510192 27 C 8.136394 7.597768 2.481218 9.433176 8.964632 28 C 10.316852 10.141708 3.778426 11.674843 11.520459 29 C 9.457585 8.766767 3.760659 10.737413 10.123219 30 C 10.474940 9.978193 4.270776 11.795606 11.350202 31 C 11.821727 11.197356 5.699034 13.127678 12.559269 32 H 2.736696 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630461 5.466153 5.742717 34 H 2.891523 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839362 4.089923 5.565100 4.988109 36 H 3.345344 3.003215 5.342255 4.126968 3.842810 37 H 4.526213 4.631122 4.294145 5.487935 5.574455 38 H 4.015140 2.892898 4.929588 5.068693 4.212576 39 H 3.352001 1.084161 6.606634 3.866839 2.148047 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678389 4.781826 7.101128 4.363310 5.343278 43 H 7.573206 8.328464 2.219827 8.915733 9.582054 44 H 5.764072 4.861776 7.957792 6.324348 5.492402 45 H 9.227934 9.524081 2.744106 10.599330 10.867132 46 H 7.388425 6.654064 2.669062 8.637340 8.005624 47 H 11.240186 11.164344 4.653814 12.608168 12.542963 48 H 9.807930 8.861065 4.628224 11.031344 10.182027 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040132 8.845216 0.000000 24 C 7.831967 2.536958 9.801342 0.000000 25 C 2.089372 7.653757 5.590004 7.959529 0.000000 26 C 8.831406 3.022847 11.093200 1.402964 9.029213 27 C 8.055375 3.775693 9.774197 1.402382 7.837845 28 C 9.883857 4.406272 12.200371 2.424425 9.869659 29 C 9.194295 4.956927 11.009046 2.425332 8.787766 30 C 10.053232 5.215040 12.167413 2.801321 9.763647 31 C 11.285996 6.619655 13.438928 4.229598 10.848326 32 H 4.932050 4.210176 4.841780 5.685541 6.023789 33 H 3.200710 3.813816 6.125282 4.665771 3.870579 34 H 2.644134 4.597207 5.107104 6.059902 4.134403 35 H 6.395685 4.867234 5.722391 4.890381 6.516176 36 H 6.130326 5.780775 4.311366 6.390266 6.561045 37 H 6.992460 4.639005 5.928879 5.348561 7.579846 38 H 3.676105 5.656096 5.115236 5.628940 3.138567 39 H 4.673281 7.271874 3.372147 7.420726 4.257626 40 H 5.014875 8.509369 2.162193 9.983306 6.292920 41 H 5.752460 9.428398 2.144692 9.837581 5.504519 42 H 1.081204 6.933278 5.138531 8.219874 3.149161 43 H 7.602235 1.080621 9.816624 2.946992 8.460017 44 H 3.135160 8.472847 6.176518 8.523588 1.081474 45 H 8.938775 2.724627 11.328476 2.165072 9.361506 46 H 7.495462 4.041940 8.879624 2.146510 7.179454 47 H 10.709722 5.065162 13.184786 3.407462 10.753479 48 H 9.557883 5.899373 11.170653 3.408667 8.934243 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137207 8.074162 7.516192 8.389079 33 H 5.701908 5.033324 6.817935 6.267584 7.067067 34 H 7.053735 6.561753 8.284167 7.868314 8.649497 35 H 6.246452 4.652229 7.182030 5.841658 7.013046 36 H 7.700579 6.336368 8.755492 7.577681 8.706245 37 H 6.539001 5.499005 7.627054 6.752636 7.724390 38 H 6.922315 5.333498 7.787602 6.409653 7.568131 39 H 8.795611 7.042524 9.686067 8.119176 9.389361 40 H 11.140729 10.255902 12.380707 11.587576 12.590586 41 H 11.208400 9.504652 12.145444 10.585468 11.866426 42 H 9.152827 8.599543 10.284900 9.794140 10.582141 43 H 2.913957 4.322643 4.250373 5.322036 5.296147 44 H 9.590817 8.255339 10.319939 9.086085 10.091706 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387760 3.255223 0.000000 34 H 10.014040 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521860 1.776177 37 H 9.030422 2.473889 4.856455 4.871168 1.774211 38 H 8.739426 4.031682 2.596253 3.461021 3.486427 39 H 10.539904 4.317404 4.524858 4.582934 3.537710 40 H 13.949310 4.492493 6.144177 4.647854 6.435111 41 H 13.012455 5.803941 6.595762 6.117198 5.550279 42 H 11.860697 4.892949 3.583639 2.543196 6.828776 43 H 6.630070 5.142331 4.653324 5.377860 5.923690 44 H 11.080747 6.955248 4.765035 5.186625 7.111200 45 H 4.579365 6.841122 5.852291 7.031760 6.730736 46 H 4.595074 5.568999 4.603978 6.095395 3.760373 47 H 2.674790 8.952423 7.677683 9.100756 8.212667 48 H 2.674674 8.044443 6.794659 8.420439 6.039883 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164099 4.705042 2.406571 0.000000 40 H 4.929327 6.131865 6.047395 4.950192 0.000000 41 H 4.515275 6.282799 4.761516 2.498849 4.299287 42 H 6.394253 7.166105 4.506686 5.344249 4.655051 43 H 6.816024 5.599301 6.650632 8.332469 9.349285 44 H 7.244550 8.325996 3.662061 4.639131 7.108608 45 H 8.028950 6.785727 7.414481 9.288293 11.167968 46 H 5.482122 4.845330 4.478972 6.044090 9.511425 47 H 9.751554 8.559763 8.797391 10.735298 13.276262 48 H 7.808053 7.138982 6.533386 8.108671 11.938660 41 42 43 44 45 41 H 0.000000 42 H 6.217679 0.000000 43 H 10.473609 7.597088 0.000000 44 H 5.766181 4.166474 9.281403 0.000000 45 H 11.638147 9.138529 2.245587 10.004392 0.000000 46 H 8.497654 8.098946 4.796304 7.573885 4.297090 47 H 13.190344 11.064211 4.696871 11.209125 2.451696 48 H 10.539234 10.243478 6.345036 9.119149 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639131528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2465 651. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000394 -0.000002826 -0.000001930 2 9 0.000000280 -0.000002214 -0.000000740 3 9 -0.000000126 0.000001190 -0.000000237 4 8 -0.000000252 0.000001361 0.000000582 5 7 0.000000059 -0.000001065 0.000002658 6 7 0.000000068 -0.000000027 -0.000001193 7 7 -0.000000294 0.000000292 0.000003593 8 7 -0.000000106 -0.000001024 0.000004818 9 7 -0.000000289 0.000002471 0.000000029 10 6 0.000000040 0.000000017 0.000000015 11 6 0.000000094 -0.000000305 -0.000001544 12 6 0.000000056 -0.000001289 0.000001264 13 6 -0.000000016 0.000000287 0.000000060 14 6 0.000000032 0.000000978 -0.000002647 15 6 0.000000253 -0.000001180 -0.000001586 16 6 0.000000132 -0.000000815 -0.000000395 17 6 -0.000000233 0.000001787 0.000000264 18 6 0.000000234 -0.000001093 -0.000001343 19 6 0.000000099 -0.000000549 -0.000000480 20 6 -0.000000233 0.000002109 0.000000199 21 6 0.000000029 -0.000001806 0.000003509 22 6 0.000000378 -0.000002663 -0.000001706 23 6 -0.000000118 0.000000905 -0.000000130 24 6 0.000000100 -0.000000321 -0.000001036 25 6 -0.000000306 0.000000123 0.000004700 26 6 0.000000282 -0.000001158 -0.000001118 27 6 -0.000000125 0.000001233 -0.000000697 28 6 0.000000073 -0.000000433 -0.000000809 29 6 -0.000000241 0.000001930 -0.000000480 30 6 -0.000000123 0.000001122 -0.000000456 31 6 -0.000000140 0.000001853 -0.000000275 32 1 0.000000251 -0.000001257 -0.000002010 33 1 0.000000064 -0.000001396 0.000001333 34 1 0.000000232 -0.000002393 0.000000837 35 1 -0.000000092 0.000001938 -0.000002268 36 1 -0.000000021 0.000001431 -0.000002720 37 1 0.000000144 0.000000681 -0.000003829 38 1 -0.000000251 0.000001384 0.000001665 39 1 -0.000000340 0.000002696 0.000000584 40 1 0.000000217 -0.000001465 -0.000000788 41 1 -0.000000392 0.000003231 0.000000482 42 1 0.000000140 -0.000002946 0.000003211 43 1 0.000000499 -0.000003459 -0.000001864 44 1 -0.000000443 0.000001032 0.000005646 45 1 0.000000328 -0.000002330 -0.000001460 46 1 -0.000000166 0.000001866 -0.000000636 47 1 0.000000177 -0.000001071 -0.000000936 48 1 -0.000000351 0.000003167 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000032 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 36 37 38 39 135 DE= 1.05D-11 DEPred=-1.96D-11 R=-5.34D-01 Trust test=-5.34D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00066 0.00188 0.00292 0.00309 0.00491 Eigenvalues --- 0.00553 0.01021 0.01236 0.01459 0.01521 Eigenvalues --- 0.01815 0.01877 0.01929 0.02012 0.02068 Eigenvalues --- 0.02095 0.02138 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02219 0.02234 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02520 0.02910 0.03362 0.03974 0.04595 Eigenvalues --- 0.04884 0.05122 0.05412 0.05607 0.05672 Eigenvalues --- 0.05781 0.05975 0.06159 0.06799 0.07234 Eigenvalues --- 0.07573 0.08446 0.08867 0.09303 0.11917 Eigenvalues --- 0.12454 0.14394 0.14491 0.15046 0.15461 Eigenvalues --- 0.15952 0.15977 0.16003 0.16007 0.16036 Eigenvalues --- 0.16045 0.16058 0.16283 0.16318 0.16875 Eigenvalues --- 0.18708 0.18859 0.20260 0.21355 0.21506 Eigenvalues --- 0.21945 0.22475 0.22787 0.23377 0.23587 Eigenvalues --- 0.24049 0.24476 0.24547 0.24838 0.24990 Eigenvalues --- 0.25178 0.25782 0.25962 0.27021 0.27511 Eigenvalues --- 0.28136 0.28559 0.30034 0.30435 0.31124 Eigenvalues --- 0.32748 0.33024 0.33858 0.34455 0.34484 Eigenvalues --- 0.34515 0.34642 0.34776 0.35129 0.35287 Eigenvalues --- 0.35407 0.35448 0.35470 0.35529 0.35602 Eigenvalues --- 0.35763 0.35816 0.36035 0.36078 0.36267 Eigenvalues --- 0.37945 0.41191 0.42072 0.42624 0.42945 Eigenvalues --- 0.43533 0.43597 0.45316 0.45866 0.46214 Eigenvalues --- 0.46467 0.46592 0.47403 0.47737 0.48024 Eigenvalues --- 0.48360 0.49449 0.50534 0.51866 0.52226 Eigenvalues --- 0.53533 0.55135 0.55778 0.57592 0.61343 Eigenvalues --- 0.63658 0.64998 1.27725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.17037643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40463 0.59537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 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A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 0.00000 1.92231 A58 2.10615 0.00000 -0.00000 0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 -0.00000 0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 0.00000 2.11046 A73 2.07377 0.00000 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-3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 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 0.000039 0.000004 NO Predicted change in Energy=-2.019345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699181 2.560512 2 9 0 -3.564201 -1.141146 1.726113 3 9 0 -6.997823 -1.095862 -1.446834 4 8 0 -0.865136 0.299112 -1.248615 5 7 0 -2.138691 2.031012 0.744910 6 7 0 1.551833 -1.018683 0.226075 7 7 0 -1.836911 2.740400 -0.362815 8 7 0 -3.519369 3.728113 0.763310 9 7 0 8.662041 0.908756 -1.677669 10 6 0 -1.555352 -0.206451 -0.134777 11 6 0 -0.883253 -1.559370 0.254228 12 6 0 -1.436227 0.798078 1.034085 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800256 -2.502901 -0.946775 15 6 0 0.480490 -1.380391 0.864380 16 6 0 -3.962136 -0.902173 0.458136 17 6 0 -3.507676 -0.230938 -1.770223 18 6 0 2.651608 -0.963620 1.052156 19 6 0 -5.296486 -1.126422 0.164176 20 6 0 -4.838468 -0.441986 -2.116408 21 6 0 -3.143259 2.630358 1.400130 22 6 0 2.402606 -1.301802 2.359315 23 6 0 -5.711749 -0.886721 -1.136795 24 6 0 3.948694 -0.565168 0.487649 25 6 0 -2.694771 3.745801 -0.308706 26 6 0 5.110003 -0.509797 1.272889 27 6 0 4.036729 -0.229562 -0.871135 28 6 0 6.322521 -0.131783 0.722080 29 6 0 5.244373 0.149939 -1.433828 30 6 0 6.396701 0.200966 -0.638272 31 6 0 7.645473 0.591166 -1.211237 32 1 0 -1.524010 -2.012515 1.016870 33 1 0 -0.379412 1.029946 1.189501 34 1 0 -1.852710 0.390276 1.955068 35 1 0 -0.145843 -2.084446 -1.712894 36 1 0 -1.791225 -2.664022 -1.378804 37 1 0 -0.399238 -3.470718 -0.634996 38 1 0 -1.068410 1.252712 -1.303728 39 1 0 -2.801785 0.108832 -2.519676 40 1 0 -5.983361 -1.475482 0.925890 41 1 0 -5.196845 -0.267891 -3.124665 42 1 0 -3.555740 2.243179 2.321517 43 1 0 3.085090 -1.341492 3.196203 44 1 0 -2.716520 4.514517 -1.069093 45 1 0 5.073548 -0.764598 2.326798 46 1 0 3.139917 -0.270869 -1.478763 47 1 0 7.214244 -0.092771 1.338424 48 1 0 5.301349 0.407566 -2.486091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055903 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815578 7 N 5.912189 4.734296 6.521274 2.772882 1.349577 8 N 7.136044 4.963737 6.344692 4.780256 2.187867 9 N 9.345860 12.855693 15.789336 9.556299 11.125833 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653912 2.961042 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374923 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388112 5.657666 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937855 3.808898 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143827 5.124277 5.859806 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636042 11.128795 5.189851 6.622884 25 C 7.053713 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708951 12.423358 6.535641 7.699224 27 C 4.973003 8.083985 11.083467 4.944721 6.771825 28 C 6.072587 9.988702 13.530159 7.465368 8.733288 29 C 6.289889 9.446857 12.305427 6.114136 7.924328 30 C 6.761257 10.325268 13.481424 7.288102 8.838280 31 C 8.185532 11.716899 14.742038 8.515700 10.081147 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256695 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308003 6.344583 3.353684 2.058709 35 H 4.383503 4.939814 6.928038 2.532644 5.191266 36 H 4.786753 3.886272 5.438053 3.107210 5.164711 37 H 3.830548 4.584619 7.059770 3.847754 5.932864 38 H 5.192009 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846035 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843710 3.436311 6.098984 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168653 6.683600 44 H 7.988059 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666794 12.651799 7.013060 7.895201 46 H 4.905287 7.481565 10.171303 4.051950 6.173094 47 H 6.770904 10.836249 14.517118 8.492510 9.609377 48 H 7.114108 9.936757 12.434225 6.290361 8.272191 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608832 10.738331 12.739463 0.000000 10 C 3.231800 2.969042 4.488288 10.393234 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589151 2.425797 3.605261 10.456619 1.545803 13 C 4.670000 3.409158 4.386774 11.831904 1.533403 14 C 3.018411 5.376604 7.010243 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661408 12.931009 2.574526 17 C 5.495851 3.687967 4.700321 12.223317 2.546930 18 C 1.376571 5.989050 7.757368 6.861708 4.436285 19 C 6.849446 5.215236 5.204193 14.225850 3.864169 20 C 6.830502 4.712962 5.236652 13.575005 3.842030 21 C 6.061171 2.196960 1.323656 12.320791 3.595119 22 C 2.314019 6.459326 7.932028 7.769449 4.804759 23 C 7.391512 5.363713 5.451020 14.495590 4.329254 24 C 2.453373 6.717388 8.618597 5.392281 5.550731 25 C 6.404681 1.322755 1.352588 11.785587 4.116895 26 C 3.743709 7.842126 9.627337 4.830638 6.819127 27 C 2.828655 6.601417 8.685000 4.831126 5.640401 28 C 4.877712 8.717957 10.571816 3.509255 7.924687 29 C 4.213764 7.615914 9.717712 3.509376 6.931869 30 C 5.070245 8.620729 10.617610 2.590961 7.978386 31 C 6.464513 9.759848 11.764054 1.162684 9.297856 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975698 2.731235 4.161860 9.485949 2.159913 34 H 4.070073 3.300896 3.916529 11.136677 2.193617 35 H 2.788827 5.287870 7.162270 9.302651 2.829140 36 H 4.056946 5.499281 6.959492 11.051010 2.764578 37 H 3.249707 6.381142 7.969545 10.117991 3.498893 38 H 3.790146 1.920710 4.050612 9.743707 1.932024 39 H 5.269196 3.536690 4.938838 11.522507 2.709380 40 H 7.581396 6.052064 5.759783 15.064891 4.726809 41 H 7.572041 5.288363 5.822227 13.983813 4.712078 42 H 6.412325 3.226026 2.152757 12.924718 4.004451 43 H 3.358086 7.318098 8.674027 7.740842 5.823868 44 H 7.107222 2.102387 2.149581 11.951717 4.950637 45 H 4.108536 8.202040 9.821770 5.631443 7.093178 46 H 2.446980 5.922998 8.084853 5.650215 4.884260 47 H 5.844445 9.635585 11.407908 3.492276 8.893203 48 H 4.842406 7.804176 9.969438 3.492706 7.274616 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812294 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824795 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581614 7.045899 5.325872 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679873 8.326092 6.620464 4.728341 27 C 5.219296 5.885504 7.081136 5.345111 4.121074 28 C 7.360711 7.820497 9.434410 7.690334 5.975667 29 C 6.581722 7.151301 8.351139 6.619088 5.506201 30 C 7.542749 8.031693 9.450557 7.694301 6.305570 31 C 8.916925 9.357433 10.751296 8.998529 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746066 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616463 43 H 4.944738 5.449296 7.188718 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818374 8.580518 6.945470 4.859429 46 H 4.566113 5.328992 6.253286 4.559599 3.714015 47 H 8.300353 8.701546 10.409953 8.675430 6.872128 48 H 7.044677 7.611771 8.613070 6.933245 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286135 6.827756 4.503040 4.967803 22 C 6.654632 7.289119 1.372965 8.007834 8.555964 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918060 7.797894 1.469647 9.267847 9.165724 25 C 4.878312 4.314081 7.253575 5.543563 5.039919 26 C 9.117099 9.143450 2.509658 10.483534 10.510186 27 C 8.136412 7.597789 2.481219 9.433192 8.964650 28 C 10.316848 10.141705 3.778426 11.674840 11.520457 29 C 9.457604 8.766789 3.760660 10.737431 10.123239 30 C 10.474948 9.978203 4.270776 11.795614 11.350212 31 C 11.821737 11.197368 5.699034 13.127687 12.559280 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003216 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487935 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781831 7.101127 4.363317 5.343284 43 H 7.573203 8.328462 2.219827 8.915731 9.582052 44 H 5.764072 4.861775 7.957794 6.324348 5.492400 45 H 9.227914 9.524062 2.744105 10.599313 10.867116 46 H 7.388456 6.654099 2.669064 8.637367 8.005655 47 H 11.240175 11.164334 4.653813 12.608159 12.542954 48 H 9.807958 8.861098 4.628225 11.031370 10.182057 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831974 2.536957 9.801345 0.000000 25 C 2.089372 7.653749 5.590004 7.959539 0.000000 26 C 8.831371 3.022845 11.093194 1.402964 9.029178 27 C 8.055434 3.775693 9.774213 1.402382 7.837915 28 C 9.883834 4.406271 12.200369 2.424425 9.869637 29 C 9.194356 4.956927 11.009064 2.425332 8.787839 30 C 10.053252 5.215039 12.167421 2.801321 9.763674 31 C 11.286022 6.619654 13.438938 4.229598 10.848360 32 H 4.932051 4.210176 4.841781 5.685541 6.023789 33 H 3.200709 3.813808 6.125282 4.665778 3.870579 34 H 2.644134 4.597200 5.107104 6.059907 4.134403 35 H 6.395686 4.867239 5.722390 4.890381 6.516176 36 H 6.130329 5.780778 4.311366 6.390266 6.561046 37 H 6.992462 4.639011 5.928880 5.348557 7.579847 38 H 3.676106 5.656092 5.115235 5.628948 3.138568 39 H 4.673283 7.271872 3.372147 7.420731 4.257626 40 H 5.014879 8.509366 2.162193 9.983309 6.292921 41 H 5.752463 9.428396 2.144692 9.837584 5.504518 42 H 1.081204 6.933267 5.138538 8.219879 3.149161 43 H 7.602224 1.080621 9.816621 2.946992 8.460008 44 H 3.135160 8.472839 6.176516 8.523598 1.081474 45 H 8.938700 2.724624 11.328460 2.165072 9.361428 46 H 7.495562 4.041942 8.879651 2.146511 7.179572 47 H 10.709674 5.065160 13.184778 3.407462 10.753430 48 H 9.557977 5.899373 11.170680 3.408667 8.934357 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701881 5.033377 6.817918 6.267634 7.067084 34 H 7.053713 6.561791 8.284154 7.868352 8.649510 35 H 6.246466 4.652210 7.182042 5.841642 7.013045 36 H 7.700591 6.336353 8.755502 7.577667 8.706243 37 H 6.539022 5.498968 7.627069 6.752602 7.724381 38 H 6.922297 5.333547 7.787592 6.409701 7.568150 39 H 8.795604 7.042547 9.686064 8.119200 9.389373 40 H 11.140722 10.255916 12.380703 11.587592 12.590593 41 H 11.208395 9.504670 12.145442 10.585487 11.866435 42 H 9.152792 8.599596 10.284876 9.794195 10.582158 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590781 8.255413 10.319916 9.086165 10.091736 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387780 3.255223 0.000000 34 H 10.014056 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030411 2.473890 4.856455 4.871169 1.774211 38 H 8.739448 4.031682 2.596254 3.461022 3.486427 39 H 10.539917 4.317404 4.524857 4.582934 3.537710 40 H 13.949318 4.492493 6.144177 4.647854 6.435110 41 H 13.012468 5.803942 6.595761 6.117198 5.550278 42 H 11.860719 4.892950 3.583637 2.543196 6.828778 43 H 6.630068 5.142331 4.653316 5.377853 5.923694 44 H 11.080784 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852230 7.031711 6.730761 46 H 4.595074 5.568998 4.604067 6.095460 3.760332 47 H 2.674790 8.952425 7.677649 9.100728 8.212686 48 H 2.674674 8.044442 6.794732 8.420495 6.039855 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164101 4.705043 2.406570 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394256 7.166107 4.506688 5.344252 4.655058 43 H 6.816027 5.599306 6.650627 8.332467 9.349283 44 H 7.244551 8.325997 3.662061 4.639130 7.108608 45 H 8.028972 6.785771 7.414439 9.288275 11.167951 46 H 5.482092 4.845265 4.479058 6.044129 9.511449 47 H 9.751571 8.559791 8.797367 10.735289 13.276252 48 H 7.808030 7.138930 6.533459 8.108708 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473607 7.597076 0.000000 44 H 5.766179 4.166474 9.281394 0.000000 45 H 11.638132 9.138454 2.245582 10.004313 0.000000 46 H 8.497682 8.099036 4.796306 7.574009 4.297090 47 H 13.190336 11.064162 4.696868 11.209073 2.451697 48 H 10.539264 10.243563 6.345035 9.119274 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634421413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000449 -0.000002898 -0.000001903 2 9 0.000000301 -0.000002231 -0.000000701 3 9 -0.000000096 0.000001191 -0.000000221 4 8 -0.000000210 0.000001360 0.000000550 5 7 0.000000036 -0.000001040 0.000002634 6 7 0.000000149 -0.000000150 -0.000001249 7 7 -0.000000266 0.000000253 0.000003561 8 7 -0.000000185 -0.000001040 0.000004807 9 7 -0.000000253 0.000002481 -0.000000006 10 6 0.000000022 0.000000041 0.000000091 11 6 0.000000097 -0.000000369 -0.000001581 12 6 0.000000055 -0.000001253 0.000001233 13 6 -0.000000018 0.000000329 0.000000001 14 6 0.000000028 0.000000984 -0.000002643 15 6 0.000000212 -0.000000991 -0.000001538 16 6 0.000000086 -0.000000807 -0.000000427 17 6 -0.000000242 0.000001778 0.000000278 18 6 0.000000177 -0.000001063 -0.000001319 19 6 0.000000086 -0.000000545 -0.000000499 20 6 -0.000000256 0.000002088 0.000000253 21 6 0.000000057 -0.000001847 0.000003532 22 6 0.000000388 -0.000002587 -0.000001740 23 6 -0.000000101 0.000000917 -0.000000165 24 6 0.000000085 -0.000000340 -0.000001046 25 6 -0.000000269 0.000000129 0.000004760 26 6 0.000000202 -0.000001160 -0.000001160 27 6 -0.000000129 0.000001239 -0.000000686 28 6 0.000000112 -0.000000454 -0.000000897 29 6 -0.000000182 0.000001979 -0.000000403 30 6 -0.000000060 0.000001136 -0.000000492 31 6 -0.000000265 0.000001821 -0.000000182 32 1 0.000000252 -0.000001287 -0.000001996 33 1 0.000000072 -0.000001413 0.000001332 34 1 0.000000226 -0.000002385 0.000000809 35 1 -0.000000085 0.000001943 -0.000002268 36 1 -0.000000016 0.000001442 -0.000002711 37 1 0.000000138 0.000000680 -0.000003817 38 1 -0.000000252 0.000001399 0.000001677 39 1 -0.000000338 0.000002684 0.000000598 40 1 0.000000219 -0.000001463 -0.000000795 41 1 -0.000000393 0.000003225 0.000000486 42 1 0.000000139 -0.000002922 0.000003182 43 1 0.000000480 -0.000003485 -0.000001859 44 1 -0.000000440 0.000001030 0.000005639 45 1 0.000000358 -0.000002366 -0.000001439 46 1 -0.000000176 0.000001887 -0.000000603 47 1 0.000000167 -0.000001100 -0.000000950 48 1 -0.000000361 0.000003180 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001528 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 0.000000021 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 37 38 39 136 DE= -3.77D-11 DEPred=-2.02D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00068 0.00192 0.00292 0.00311 0.00492 Eigenvalues --- 0.00554 0.01022 0.01236 0.01453 0.01515 Eigenvalues --- 0.01814 0.01878 0.01929 0.02012 0.02068 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02194 0.02208 0.02217 0.02234 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02520 0.02911 0.03354 0.03970 0.04686 Eigenvalues --- 0.04884 0.05124 0.05413 0.05607 0.05673 Eigenvalues --- 0.05770 0.05980 0.06160 0.06789 0.07231 Eigenvalues --- 0.07549 0.08444 0.08867 0.09303 0.11943 Eigenvalues --- 0.12453 0.14400 0.14480 0.15073 0.15461 Eigenvalues --- 0.15952 0.15978 0.16003 0.16007 0.16036 Eigenvalues --- 0.16045 0.16059 0.16282 0.16319 0.16891 Eigenvalues --- 0.18709 0.18850 0.20251 0.21353 0.21507 Eigenvalues --- 0.21942 0.22475 0.22785 0.23378 0.23589 Eigenvalues --- 0.24047 0.24487 0.24544 0.24835 0.24991 Eigenvalues --- 0.25178 0.25780 0.25957 0.27021 0.27506 Eigenvalues --- 0.28136 0.28572 0.30039 0.30437 0.31131 Eigenvalues --- 0.32747 0.33029 0.33862 0.34455 0.34483 Eigenvalues --- 0.34514 0.34642 0.34777 0.35129 0.35286 Eigenvalues --- 0.35407 0.35448 0.35471 0.35530 0.35602 Eigenvalues --- 0.35762 0.35815 0.36039 0.36078 0.36272 Eigenvalues --- 0.37944 0.41173 0.42069 0.42621 0.42953 Eigenvalues --- 0.43537 0.43618 0.45312 0.45862 0.46213 Eigenvalues --- 0.46466 0.46589 0.47405 0.47736 0.48023 Eigenvalues --- 0.48366 0.49448 0.50527 0.51865 0.52244 Eigenvalues --- 0.53522 0.55135 0.55776 0.57595 0.61347 Eigenvalues --- 0.63654 0.65004 1.27716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.04109505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56633 0.43367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.881338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699207 2.560510 2 9 0 -3.564198 -1.141130 1.726122 3 9 0 -6.997829 -1.095854 -1.446815 4 8 0 -0.865136 0.299095 -1.248626 5 7 0 -2.138676 2.031013 0.744893 6 7 0 1.551829 -1.018686 0.226078 7 7 0 -1.836898 2.740392 -0.362839 8 7 0 -3.519343 3.728123 0.763290 9 7 0 8.662026 0.908802 -1.677655 10 6 0 -1.555350 -0.206459 -0.134782 11 6 0 -0.883256 -1.559377 0.254229 12 6 0 -1.436217 0.798077 1.034073 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800263 -2.502915 -0.946770 15 6 0 0.480487 -1.380402 0.864381 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507679 -0.230949 -1.770222 18 6 0 2.651605 -0.963631 1.052158 19 6 0 -5.296488 -1.126410 0.164189 20 6 0 -4.838474 -0.441994 -2.116401 21 6 0 -3.143236 2.630370 1.400115 22 6 0 2.402605 -1.301825 2.359314 23 6 0 -5.711753 -0.886717 -1.136782 24 6 0 3.948689 -0.565170 0.487653 25 6 0 -2.694751 3.745798 -0.308732 26 6 0 5.110005 -0.509829 1.272886 27 6 0 4.036715 -0.229523 -0.871121 28 6 0 6.322520 -0.131803 0.722079 29 6 0 5.244357 0.149990 -1.433812 30 6 0 6.396691 0.200988 -0.638263 31 6 0 7.645460 0.591201 -1.211225 32 1 0 -1.524015 -2.012517 1.016873 33 1 0 -0.379400 1.029941 1.189484 34 1 0 -1.852698 0.390283 1.955060 35 1 0 -0.145847 -2.084466 -1.712891 36 1 0 -1.791232 -2.664033 -1.378799 37 1 0 -0.399248 -3.470732 -0.634986 38 1 0 -1.068408 1.252695 -1.303745 39 1 0 -2.801789 0.108812 -2.519679 40 1 0 -5.983363 -1.475461 0.925908 41 1 0 -5.196853 -0.267905 -3.124658 42 1 0 -3.555713 2.243200 2.321508 43 1 0 3.085089 -1.341521 3.196202 44 1 0 -2.716501 4.514509 -1.069124 45 1 0 5.073556 -0.764663 2.326786 46 1 0 3.139899 -0.270808 -1.478744 47 1 0 7.214248 -0.092814 1.338418 48 1 0 5.301326 0.407649 -2.486067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595131 4.267119 6.292462 0.000000 5 N 5.055919 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332809 8.712129 3.122983 4.815564 7 N 5.912207 4.734293 6.521273 2.772881 1.349577 8 N 7.136059 4.963737 6.344697 4.780257 2.187867 9 N 9.345861 12.855679 15.789332 9.556288 11.125793 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254754 9.968648 4.388115 5.657658 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133963 4.646684 21 C 5.937869 3.808898 6.070226 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124286 5.859812 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128794 5.189849 6.622866 25 C 7.053731 5.364572 6.576725 4.013808 2.088021 26 C 4.698072 8.708947 12.423359 6.535648 7.699222 27 C 4.973002 8.083971 11.083462 4.944704 6.771778 28 C 6.072588 9.988696 13.530159 7.465371 8.733277 29 C 6.289889 9.446842 12.305422 6.114118 7.924278 30 C 6.761257 10.325256 13.481422 7.288094 8.838247 31 C 8.185532 11.716886 14.742035 8.515690 10.081110 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256714 3.891589 7.434560 2.591227 2.072404 34 H 3.393046 2.308002 6.344583 3.353684 2.058709 35 H 4.383497 4.939819 6.928045 2.532643 5.191265 36 H 4.786747 3.886281 5.438058 3.107206 5.164712 37 H 3.830535 4.584624 7.059772 3.847753 5.932864 38 H 5.192024 4.597767 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754445 5.441589 42 H 5.843722 3.436313 6.098992 4.874895 2.130430 43 H 2.445228 6.812806 11.103297 6.168663 6.683608 44 H 7.988077 6.365394 7.067432 4.607547 3.129264 45 H 4.428416 8.666795 12.651803 7.013076 7.895219 46 H 4.905286 7.481547 10.171296 4.051920 6.173029 47 H 6.770905 10.836244 14.517120 8.492517 9.609376 48 H 7.114108 9.936738 12.434218 6.290334 8.272124 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608831 10.738290 12.739409 0.000000 10 C 3.231794 2.969041 4.488289 10.393221 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589137 2.425797 3.605261 10.456588 1.545803 13 C 4.669997 3.409157 4.386777 11.831894 1.533403 14 C 3.018417 5.376602 7.010245 10.085084 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520076 4.296378 4.661410 12.930998 2.574527 17 C 5.495850 3.687967 4.700326 12.223311 2.546930 18 C 1.376571 5.989045 7.757358 6.861708 4.436283 19 C 6.849443 5.215234 5.204195 14.225842 3.864169 20 C 6.830501 4.712962 5.236659 13.575001 3.842030 21 C 6.061156 2.196960 1.323656 12.320742 3.595120 22 C 2.314018 6.459336 7.932033 7.769449 4.804763 23 C 7.391511 5.363712 5.451025 14.495585 4.329254 24 C 2.453373 6.717372 8.618576 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785537 4.116895 26 C 3.743709 7.842129 9.627335 4.830638 6.819129 27 C 2.828654 6.601370 8.684946 4.831126 5.640383 28 C 4.877712 8.717950 10.571802 3.509255 7.924684 29 C 4.213764 7.615861 9.717651 3.509376 6.931850 30 C 5.070245 8.620697 10.617569 2.590961 7.978375 31 C 6.464512 9.759810 11.764006 1.162684 9.297844 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975680 2.731236 4.161859 9.485913 2.159913 34 H 4.070059 3.300896 3.916529 11.136647 2.193617 35 H 2.788833 5.287867 7.162271 9.302662 2.829140 36 H 4.056951 5.499279 6.959496 11.051021 2.764578 37 H 3.249717 6.381141 7.969547 10.118012 3.498893 38 H 3.790141 1.920709 4.050612 9.743686 1.932024 39 H 5.269196 3.536691 4.938844 11.522502 2.709380 40 H 7.581393 6.052061 5.759785 15.064882 4.726809 41 H 7.572041 5.288363 5.822234 13.983812 4.712078 42 H 6.412310 3.226026 2.152757 12.924670 4.004453 43 H 3.358086 7.318110 8.674035 7.740843 5.823873 44 H 7.107210 2.102387 2.149581 11.951665 4.950637 45 H 4.108536 8.202065 9.821791 5.631443 7.093188 46 H 2.446979 5.922928 8.084780 5.650215 4.884233 47 H 5.844445 9.635589 11.407906 3.492276 8.893205 48 H 4.842405 7.804103 9.969357 3.492706 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581598 7.045895 5.325877 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679870 8.326094 6.620463 4.728341 27 C 5.219296 5.885466 7.081124 5.345128 4.121074 28 C 7.360711 7.820487 9.434409 7.690336 5.975667 29 C 6.581722 7.151262 8.351126 6.619104 5.506201 30 C 7.542749 8.031667 9.450550 7.694310 6.305569 31 C 8.916925 9.357405 10.751288 8.998540 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762937 1.089940 2.829856 4.230701 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084999 3.426304 5.605989 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616460 43 H 4.944738 5.449302 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010678 7.275381 6.979193 45 H 6.356940 6.818388 8.580525 6.945462 4.859429 46 H 4.566113 5.328940 6.253267 4.559624 3.714014 47 H 8.300353 8.701544 10.409955 8.675429 6.872128 48 H 7.044677 7.611721 8.613052 6.933268 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286140 6.827745 4.503043 4.967810 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918055 7.797893 1.469648 9.267843 9.165724 25 C 4.878311 4.314084 7.253569 5.543563 5.039922 26 C 9.117098 9.143454 2.509658 10.483533 10.510190 27 C 8.136401 7.597781 2.481219 9.433183 8.964644 28 C 10.316844 10.141707 3.778426 11.674837 11.520459 29 C 9.457592 8.766780 3.760659 10.737421 10.123233 30 C 10.474940 9.978199 4.270776 11.795607 11.350209 31 C 11.821727 11.197363 5.699034 13.127679 12.559277 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167405 5.117063 35 H 4.547009 3.839365 4.089927 5.565105 4.988114 36 H 3.345350 3.003216 5.342258 4.126975 3.842812 37 H 4.526217 4.631123 4.294149 5.487939 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781837 7.101114 4.363323 5.343292 43 H 7.573201 8.328465 2.219827 8.915728 9.582053 44 H 5.764071 4.861777 7.957789 6.324347 5.492402 45 H 9.227918 9.524071 2.744105 10.599316 10.867123 46 H 7.388440 6.654085 2.669063 8.637355 8.005644 47 H 11.240174 11.164339 4.653813 12.608158 12.542959 48 H 9.807942 8.861084 4.628225 11.031357 10.182047 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831952 2.536957 9.801343 0.000000 25 C 2.089372 7.653757 5.590005 7.959521 0.000000 26 C 8.831366 3.022846 11.093196 1.402964 9.029180 27 C 8.055384 3.775693 9.774207 1.402382 7.837863 28 C 9.883819 4.406271 12.200369 2.424425 9.869627 29 C 9.194300 4.956927 11.009057 2.425332 8.787780 30 C 10.053214 5.215040 12.167418 2.801321 9.763636 31 C 11.285977 6.619655 13.438934 4.229598 10.848315 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813815 6.125282 4.665759 3.870579 34 H 2.644134 4.597201 5.107105 6.059890 4.134403 35 H 6.395688 4.867236 5.722396 4.890387 6.516176 36 H 6.130333 5.780775 4.311371 6.390271 6.561046 37 H 6.992464 4.639005 5.928882 5.348567 7.579847 38 H 3.676107 5.656103 5.115234 5.628943 3.138567 39 H 4.673289 7.271876 3.372147 7.420732 4.257629 40 H 5.014881 8.509362 2.162193 9.983304 6.292920 41 H 5.752470 9.428398 2.144692 9.837586 5.504522 42 H 1.081204 6.933267 5.138546 8.219855 3.149161 43 H 7.602229 1.080621 9.816620 2.946992 8.460019 44 H 3.135160 8.472849 6.176517 8.523582 1.081474 45 H 8.938716 2.724625 11.328465 2.165072 9.361454 46 H 7.495495 4.041941 8.879641 2.146510 7.179498 47 H 10.709670 5.065161 13.184780 3.407462 10.753433 48 H 9.557904 5.899373 11.170670 3.408667 8.934275 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389081 33 H 5.701878 5.033331 6.817907 6.267587 7.067053 34 H 7.053708 6.561757 8.284142 7.868315 8.649485 35 H 6.246465 4.652227 7.182043 5.841659 7.013054 36 H 7.700591 6.336367 8.755504 7.577682 8.706252 37 H 6.539021 5.498997 7.627073 6.752631 7.724399 38 H 6.922304 5.333518 7.787593 6.409670 7.568134 39 H 8.795610 7.042539 9.686068 8.119192 9.389370 40 H 11.140720 10.255907 12.380699 11.587582 12.590586 41 H 11.208400 9.504666 12.145446 10.585483 11.866435 42 H 9.152784 8.599547 10.284858 9.794141 10.582119 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590786 8.255360 10.319909 9.086104 10.091698 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387746 3.255225 0.000000 34 H 10.014027 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263550 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030431 2.473889 4.856454 4.871169 1.774211 38 H 8.739429 4.031682 2.596255 3.461022 3.486425 39 H 10.539913 4.317401 4.524858 4.582935 3.537712 40 H 13.949310 4.492492 6.144177 4.647854 6.435117 41 H 13.012467 5.803937 6.595762 6.117199 5.550283 42 H 11.860674 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653325 5.377855 5.923690 44 H 11.080739 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852247 7.031720 6.730754 46 H 4.595074 5.568999 4.604004 6.095414 3.760360 47 H 2.674790 8.952425 7.677647 9.100722 8.212683 48 H 2.674674 8.044444 6.794673 8.420450 6.039878 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929335 6.131870 6.047394 4.950192 0.000000 41 H 4.515276 6.282800 4.761513 2.498849 4.299288 42 H 6.394263 7.166111 4.506689 5.344259 4.655063 43 H 6.816024 5.599299 6.650640 8.332473 9.349278 44 H 7.244549 8.325996 3.662061 4.639132 7.108606 45 H 8.028965 6.785757 7.414460 9.288286 11.167952 46 H 5.482113 4.845308 4.479010 6.044114 9.511437 47 H 9.751570 8.559789 8.797375 10.735296 13.276250 48 H 7.808050 7.138969 6.533414 8.108693 11.938671 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473609 7.597077 0.000000 44 H 5.766182 4.166474 9.281408 0.000000 45 H 11.638141 9.138466 2.245584 10.004342 0.000000 46 H 8.497675 8.098973 4.796305 7.573933 4.297090 47 H 13.190343 11.064154 4.696869 11.209079 2.451696 48 H 10.539256 10.243494 6.345035 9.119187 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638194579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2327 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3384 484. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000427 -0.000002897 -0.000002016 2 9 0.000000293 -0.000002229 -0.000000768 3 9 -0.000000151 0.000001182 -0.000000239 4 8 -0.000000143 0.000001342 0.000000588 5 7 -0.000000164 -0.000001021 0.000002884 6 7 -0.000000054 -0.000000271 -0.000001288 7 7 -0.000000101 0.000000316 0.000003336 8 7 -0.000000066 -0.000001291 0.000004887 9 7 -0.000000253 0.000002454 -0.000000003 10 6 -0.000000022 0.000000012 0.000000044 11 6 0.000000189 -0.000000377 -0.000001500 12 6 0.000000152 -0.000001385 0.000001183 13 6 -0.000000074 0.000000335 0.000000006 14 6 0.000000033 0.000001036 -0.000002656 15 6 0.000000184 -0.000000931 -0.000001547 16 6 0.000000134 -0.000000789 -0.000000400 17 6 -0.000000188 0.000001787 0.000000333 18 6 0.000000234 -0.000001003 -0.000001366 19 6 0.000000104 -0.000000556 -0.000000475 20 6 -0.000000256 0.000002101 0.000000211 21 6 -0.000000076 -0.000001707 0.000003506 22 6 0.000000376 -0.000002589 -0.000001603 23 6 -0.000000107 0.000000901 -0.000000127 24 6 0.000000110 -0.000000310 -0.000001091 25 6 -0.000000378 0.000000232 0.000004810 26 6 0.000000266 -0.000001137 -0.000001110 27 6 -0.000000058 0.000001251 -0.000000741 28 6 0.000000109 -0.000000395 -0.000001014 29 6 -0.000000077 0.000001951 -0.000000320 30 6 -0.000000036 0.000001141 -0.000000568 31 6 -0.000000432 0.000001797 -0.000000110 32 1 0.000000270 -0.000001276 -0.000002011 33 1 0.000000095 -0.000001399 0.000001342 34 1 0.000000226 -0.000002363 0.000000777 35 1 -0.000000105 0.000001919 -0.000002259 36 1 -0.000000006 0.000001442 -0.000002711 37 1 0.000000132 0.000000687 -0.000003823 38 1 -0.000000265 0.000001414 0.000001700 39 1 -0.000000348 0.000002690 0.000000603 40 1 0.000000211 -0.000001471 -0.000000802 41 1 -0.000000404 0.000003229 0.000000477 42 1 0.000000187 -0.000002904 0.000003092 43 1 0.000000545 -0.000003489 -0.000001797 44 1 -0.000000416 0.000001020 0.000005635 45 1 0.000000328 -0.000002353 -0.000001414 46 1 -0.000000203 0.000001854 -0.000000624 47 1 0.000000152 -0.000001086 -0.000000934 48 1 -0.000000374 0.000003137 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 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 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 38 39 137 DE= 3.32D-11 DEPred=-8.88D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00067 0.00195 0.00301 0.00308 0.00490 Eigenvalues --- 0.00553 0.01021 0.01236 0.01457 0.01519 Eigenvalues --- 0.01816 0.01883 0.01928 0.02011 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02184 Eigenvalues --- 0.02193 0.02208 0.02219 0.02234 0.02241 Eigenvalues --- 0.02268 0.02271 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03362 0.03976 0.04592 Eigenvalues --- 0.04878 0.05122 0.05416 0.05607 0.05672 Eigenvalues --- 0.05775 0.05979 0.06149 0.06810 0.07231 Eigenvalues --- 0.07575 0.08448 0.08868 0.09301 0.11933 Eigenvalues --- 0.12456 0.14401 0.14483 0.15066 0.15461 Eigenvalues --- 0.15953 0.15974 0.16002 0.16006 0.16036 Eigenvalues --- 0.16043 0.16060 0.16286 0.16319 0.16889 Eigenvalues --- 0.18711 0.18861 0.20283 0.21352 0.21510 Eigenvalues --- 0.21946 0.22479 0.22785 0.23378 0.23588 Eigenvalues --- 0.24048 0.24469 0.24552 0.24836 0.24991 Eigenvalues --- 0.25178 0.25780 0.25979 0.27021 0.27509 Eigenvalues --- 0.28132 0.28570 0.30041 0.30441 0.31135 Eigenvalues --- 0.32753 0.33034 0.33867 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35130 0.35287 Eigenvalues --- 0.35407 0.35445 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35820 0.36035 0.36079 0.36301 Eigenvalues --- 0.37942 0.41106 0.42052 0.42621 0.42981 Eigenvalues --- 0.43549 0.43618 0.45314 0.45870 0.46237 Eigenvalues --- 0.46453 0.46589 0.47405 0.47740 0.48023 Eigenvalues --- 0.48364 0.49449 0.50533 0.51864 0.52208 Eigenvalues --- 0.53520 0.55148 0.55774 0.57595 0.61343 Eigenvalues --- 0.63671 0.64997 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.47880189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42190 0.57810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 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0.00519 -0.00000 -0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00775 D27 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 -0.00000 -0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 -0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 -0.00000 -0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 -0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 -0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 -0.00000 -0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 0.00000 -0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 -0.00000 -0.00000 -0.00000 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.087914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699187 2.560513 2 9 0 -3.564201 -1.141141 1.726116 3 9 0 -6.997824 -1.095860 -1.446829 4 8 0 -0.865136 0.299107 -1.248618 5 7 0 -2.138687 2.031013 0.744904 6 7 0 1.551832 -1.018683 0.226077 7 7 0 -1.836907 2.740398 -0.362823 8 7 0 -3.519363 3.728116 0.763302 9 7 0 8.662036 0.908770 -1.677666 10 6 0 -1.555351 -0.206454 -0.134778 11 6 0 -0.883254 -1.559372 0.254230 12 6 0 -1.436224 0.798079 1.034081 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502905 -0.946772 15 6 0 0.480489 -1.380393 0.864381 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507676 -0.230942 -1.770222 18 6 0 2.651608 -0.963623 1.052157 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838469 -0.441989 -2.116406 21 6 0 -3.143254 2.630362 1.400124 22 6 0 2.402606 -1.301808 2.359315 23 6 0 -5.711750 -0.886720 -1.136791 24 6 0 3.948693 -0.565169 0.487650 25 6 0 -2.694765 3.745800 -0.308715 26 6 0 5.110005 -0.509811 1.272887 27 6 0 4.036724 -0.229546 -0.871130 28 6 0 6.322522 -0.131793 0.722078 29 6 0 5.244367 0.149958 -1.433823 30 6 0 6.396698 0.200972 -0.638270 31 6 0 7.645468 0.591177 -1.211234 32 1 0 -1.524012 -2.012515 1.016873 33 1 0 -0.379409 1.029945 1.189497 34 1 0 -1.852707 0.390279 1.955066 35 1 0 -0.145844 -2.084452 -1.712892 36 1 0 -1.791227 -2.664026 -1.378801 37 1 0 -0.399241 -3.470722 -0.634991 38 1 0 -1.068409 1.252707 -1.303733 39 1 0 -2.801785 0.108826 -2.519677 40 1 0 -5.983362 -1.475476 0.925895 41 1 0 -5.196846 -0.267896 -3.124663 42 1 0 -3.555734 2.243185 2.321513 43 1 0 3.085090 -1.341500 3.196203 44 1 0 -2.716514 4.514515 -1.069104 45 1 0 5.073552 -0.764625 2.326792 46 1 0 3.139910 -0.270844 -1.478755 47 1 0 7.214247 -0.092791 1.338420 48 1 0 5.301340 0.407598 -2.486082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055908 3.613506 6.179987 2.931819 0.000000 6 N 2.560020 5.332814 8.712129 3.122984 4.815575 7 N 5.912195 4.734295 6.521274 2.772882 1.349577 8 N 7.136049 4.963737 6.344692 4.780256 2.187867 9 N 9.345860 12.855688 15.789333 9.556295 11.125821 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918417 4.078984 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254759 9.968648 4.388113 5.657665 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937860 3.808897 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143827 5.124280 5.859809 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128795 5.189850 6.622879 25 C 7.053719 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708952 12.423358 6.535644 7.699226 27 C 4.973002 8.083980 11.083464 4.944714 6.771809 28 C 6.072588 9.988701 13.530159 7.465369 8.733287 29 C 6.289889 9.446852 12.305425 6.114129 7.924311 30 C 6.761257 10.325265 13.481423 7.288099 8.838270 31 C 8.185532 11.716895 14.742036 8.515696 10.081136 32 H 2.767225 2.329097 6.072290 3.303053 4.099013 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939815 6.928040 2.532644 5.191266 36 H 4.786751 3.886274 5.438054 3.107209 5.164711 37 H 3.830544 4.584621 7.059770 3.847754 5.932864 38 H 5.192014 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843715 3.436311 6.098985 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168656 6.683604 44 H 7.988064 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666796 12.651801 7.013066 7.895211 46 H 4.905287 7.481558 10.171299 4.051937 6.173070 47 H 6.770905 10.836249 14.517119 8.492513 9.609380 48 H 7.114108 9.936750 12.434221 6.290350 8.272167 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738318 12.739447 0.000000 10 C 3.231798 2.969042 4.488288 10.393230 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589147 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409158 4.386775 11.831900 1.533403 14 C 3.018413 5.376604 7.010243 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661408 12.931005 2.574527 17 C 5.495850 3.687967 4.700321 12.223314 2.546930 18 C 1.376571 5.989048 7.757366 6.861708 4.436285 19 C 6.849445 5.215236 5.204193 14.225847 3.864169 20 C 6.830501 4.712962 5.236653 13.575002 3.842030 21 C 6.061167 2.196960 1.323656 12.320777 3.595119 22 C 2.314019 6.459329 7.932030 7.769449 4.804761 23 C 7.391511 5.363713 5.451021 14.495587 4.329254 24 C 2.453373 6.717383 8.618592 5.392281 5.550729 25 C 6.404677 1.322755 1.352588 11.785571 4.116895 26 C 3.743709 7.842129 9.627341 4.830638 6.819129 27 C 2.828655 6.601400 8.684981 4.831126 5.640394 28 C 4.877712 8.717957 10.571816 3.509255 7.924687 29 C 4.213764 7.615895 9.717691 3.509375 6.931862 30 C 5.070245 8.620719 10.617599 2.590961 7.978382 31 C 6.464513 9.759836 11.764040 1.162684 9.297852 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975693 2.731235 4.161860 9.485939 2.159913 34 H 4.070069 3.300896 3.916529 11.136669 2.193617 35 H 2.788829 5.287869 7.162270 9.302654 2.829140 36 H 4.056948 5.499281 6.959493 11.051013 2.764578 37 H 3.249710 6.381142 7.969545 10.117997 3.498893 38 H 3.790144 1.920710 4.050612 9.743699 1.932024 39 H 5.269196 3.536691 4.938839 11.522504 2.709380 40 H 7.581395 6.052063 5.759783 15.064888 4.726809 41 H 7.572041 5.288364 5.822228 13.983811 4.712078 42 H 6.412321 3.226026 2.152757 12.924705 4.004451 43 H 3.358086 7.318102 8.674031 7.740843 5.823870 44 H 7.107218 2.102387 2.149581 11.951700 4.950637 45 H 4.108536 8.202052 9.821782 5.631443 7.093183 46 H 2.446980 5.922971 8.084826 5.650215 4.884250 47 H 5.844445 9.635589 11.407913 3.492276 8.893205 48 H 4.842406 7.804150 9.969409 3.492705 7.274606 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581609 7.045898 5.325873 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679874 8.326093 6.620462 4.728341 27 C 5.219296 5.885491 7.081131 5.345117 4.121074 28 C 7.360711 7.820496 9.434410 7.690333 5.975667 29 C 6.581722 7.151288 8.351134 6.619093 5.506201 30 C 7.542749 8.031685 9.450555 7.694303 6.305569 31 C 8.916925 9.357425 10.751293 8.998532 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387465 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818382 8.580522 6.945466 4.859429 46 H 4.566113 5.328973 6.253278 4.559608 3.714015 47 H 8.300353 8.701548 10.409954 8.675428 6.872128 48 H 7.044677 7.611754 8.613063 6.933253 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286136 6.827754 4.503040 4.967804 22 C 6.654632 7.289120 1.372965 8.007834 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797893 1.469648 9.267846 9.165724 25 C 4.878311 4.314082 7.253574 5.543563 5.039919 26 C 9.117100 9.143452 2.509658 10.483534 10.510188 27 C 8.136408 7.597785 2.481219 9.433189 8.964647 28 C 10.316847 10.141705 3.778426 11.674840 11.520457 29 C 9.457600 8.766785 3.760660 10.737427 10.123236 30 C 10.474945 9.978201 4.270776 11.795611 11.350210 31 C 11.821733 11.197365 5.699034 13.127684 12.559278 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630460 5.466153 5.742717 34 H 2.891524 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839362 4.089926 5.565100 4.988110 36 H 3.345344 3.003216 5.342256 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678395 4.781831 7.101124 4.363317 5.343285 43 H 7.573203 8.328463 2.219827 8.915731 9.582053 44 H 5.764072 4.861776 7.957793 6.324347 5.492401 45 H 9.227917 9.524066 2.744105 10.599316 10.867119 46 H 7.388450 6.654092 2.669063 8.637362 8.005649 47 H 11.240175 11.164336 4.653813 12.608159 12.542956 48 H 9.807951 8.861092 4.628225 11.031364 10.182052 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831968 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590004 7.959534 0.000000 26 C 8.831373 3.022846 11.093195 1.402964 9.029182 27 C 8.055417 3.775693 9.774210 1.402382 7.837897 28 C 9.883833 4.406271 12.200369 2.424425 9.869636 29 C 9.194337 4.956927 11.009061 2.425332 8.787819 30 C 10.053241 5.215040 12.167420 2.801321 9.763663 31 C 11.286009 6.619655 13.438936 4.229597 10.848346 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200709 3.813811 6.125282 4.665773 3.870579 34 H 2.644134 4.597202 5.107105 6.059903 4.134403 35 H 6.395687 4.867237 5.722391 4.890383 6.516176 36 H 6.130330 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639008 5.928880 5.348559 7.579847 38 H 3.676106 5.656095 5.115235 5.628946 3.138568 39 H 4.673284 7.271873 3.372147 7.420730 4.257627 40 H 5.014879 8.509366 2.162193 9.983307 6.292920 41 H 5.752464 9.428397 2.144692 9.837584 5.504519 42 H 1.081204 6.933269 5.138539 8.219873 3.149161 43 H 7.602227 1.080621 9.816622 2.946992 8.460012 44 H 3.135160 8.472842 6.176516 8.523593 1.081474 45 H 8.938711 2.724625 11.328462 2.165072 9.361441 46 H 7.495538 4.041941 8.879646 2.146511 7.179544 47 H 10.709678 5.065160 13.184779 3.407462 10.753435 48 H 9.557952 5.899373 11.170675 3.408667 8.934328 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701883 5.033362 6.817917 6.267618 7.067075 34 H 7.053714 6.561780 8.284153 7.868340 8.649503 35 H 6.246465 4.652216 7.182041 5.841648 7.013048 36 H 7.700590 6.336357 8.755502 7.577672 8.706245 37 H 6.539020 5.498978 7.627068 6.752612 7.724386 38 H 6.922300 5.333535 7.787593 6.409689 7.568144 39 H 8.795606 7.042543 9.686065 8.119196 9.389371 40 H 11.140723 10.255913 12.380703 11.587588 12.590591 41 H 11.208397 9.504667 12.145443 10.585484 11.866434 42 H 9.152794 8.599580 10.284875 9.794178 10.582148 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590786 8.255394 10.319917 9.086143 10.091724 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387770 3.255223 0.000000 34 H 10.014048 2.600320 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715380 4.521861 1.776177 37 H 9.030417 2.473890 4.856455 4.871169 1.774211 38 H 8.739442 4.031682 2.596254 3.461022 3.486426 39 H 10.539915 4.317403 4.524858 4.582934 3.537710 40 H 13.949315 4.492493 6.144177 4.647854 6.435112 41 H 13.012466 5.803941 6.595762 6.117198 5.550279 42 H 11.860707 4.892951 3.583637 2.543196 6.828779 43 H 6.630068 5.142331 4.653319 5.377855 5.923692 44 H 11.080770 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852240 7.031718 6.730757 46 H 4.595074 5.568998 4.604044 6.095443 3.760342 47 H 2.674790 8.952425 7.677652 9.100729 8.212683 48 H 2.674674 8.044443 6.794711 8.420479 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344253 4.655058 43 H 6.816026 5.599303 6.650631 8.332469 9.349282 44 H 7.244551 8.325996 3.662061 4.639130 7.108607 45 H 8.028969 6.785763 7.414447 9.288279 11.167953 46 H 5.482100 4.845281 4.479039 6.044122 9.511444 47 H 9.751569 8.559788 8.797371 10.735291 13.276253 48 H 7.808037 7.138944 6.533441 8.108701 11.938678 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473608 7.597078 0.000000 44 H 5.766180 4.166474 9.281399 0.000000 45 H 11.638136 9.138464 2.245583 10.004327 0.000000 46 H 8.497678 8.099014 4.796306 7.573980 4.297090 47 H 13.190338 11.064165 4.696869 11.209079 2.451696 48 H 10.539259 10.243539 6.345035 9.119242 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635712655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2334 2248. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2328 1761. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000456 -0.000002915 -0.000001894 2 9 0.000000299 -0.000002227 -0.000000722 3 9 -0.000000108 0.000001190 -0.000000222 4 8 -0.000000199 0.000001360 0.000000563 5 7 0.000000038 -0.000000986 0.000002589 6 7 0.000000185 -0.000000130 -0.000001270 7 7 -0.000000314 0.000000267 0.000003580 8 7 -0.000000184 -0.000001019 0.000004816 9 7 -0.000000268 0.000002468 0.000000008 10 6 0.000000006 0.000000054 0.000000069 11 6 0.000000097 -0.000000361 -0.000001604 12 6 0.000000040 -0.000001248 0.000001228 13 6 -0.000000013 0.000000323 -0.000000007 14 6 0.000000033 0.000001001 -0.000002660 15 6 0.000000206 -0.000001006 -0.000001519 16 6 0.000000102 -0.000000812 -0.000000380 17 6 -0.000000254 0.000001782 0.000000268 18 6 0.000000166 -0.000001081 -0.000001316 19 6 0.000000075 -0.000000546 -0.000000503 20 6 -0.000000254 0.000002087 0.000000255 21 6 0.000000046 -0.000001906 0.000003577 22 6 0.000000394 -0.000002566 -0.000001752 23 6 -0.000000088 0.000000922 -0.000000176 24 6 0.000000081 -0.000000337 -0.000001029 25 6 -0.000000207 0.000000087 0.000004717 26 6 0.000000189 -0.000001155 -0.000001153 27 6 -0.000000121 0.000001231 -0.000000675 28 6 0.000000090 -0.000000448 -0.000000857 29 6 -0.000000212 0.000001964 -0.000000427 30 6 -0.000000075 0.000001129 -0.000000493 31 6 -0.000000210 0.000001850 -0.000000221 32 1 0.000000248 -0.000001290 -0.000001982 33 1 0.000000091 -0.000001419 0.000001338 34 1 0.000000228 -0.000002395 0.000000812 35 1 -0.000000090 0.000001939 -0.000002261 36 1 -0.000000019 0.000001445 -0.000002708 37 1 0.000000139 0.000000678 -0.000003810 38 1 -0.000000251 0.000001396 0.000001683 39 1 -0.000000338 0.000002682 0.000000602 40 1 0.000000214 -0.000001465 -0.000000792 41 1 -0.000000390 0.000003223 0.000000492 42 1 0.000000138 -0.000002917 0.000003186 43 1 0.000000482 -0.000003484 -0.000001856 44 1 -0.000000445 0.000001037 0.000005640 45 1 0.000000354 -0.000002368 -0.000001447 46 1 -0.000000178 0.000001882 -0.000000615 47 1 0.000000179 -0.000001098 -0.000000946 48 1 -0.000000360 0.000003179 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000019 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 39 138 DE= -3.14D-11 DEPred=-9.09D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.53417911D-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: 0.70096 0.29904 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -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 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.704908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699198 2.560510 2 9 0 -3.564199 -1.141136 1.726118 3 9 0 -6.997827 -1.095856 -1.446822 4 8 0 -0.865136 0.299101 -1.248622 5 7 0 -2.138681 2.031013 0.744899 6 7 0 1.551830 -1.018685 0.226077 7 7 0 -1.836903 2.740395 -0.362830 8 7 0 -3.519352 3.728120 0.763298 9 7 0 8.662031 0.908786 -1.677660 10 6 0 -1.555351 -0.206456 -0.134780 11 6 0 -0.883255 -1.559375 0.254229 12 6 0 -1.436220 0.798078 1.034077 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800261 -2.502910 -0.946772 15 6 0 0.480488 -1.380398 0.864380 16 6 0 -3.962136 -0.902168 0.458141 17 6 0 -3.507678 -0.230945 -1.770222 18 6 0 2.651606 -0.963627 1.052157 19 6 0 -5.296487 -1.126414 0.164185 20 6 0 -4.838472 -0.441991 -2.116403 21 6 0 -3.143244 2.630366 1.400121 22 6 0 2.402605 -1.301818 2.359314 23 6 0 -5.711752 -0.886718 -1.136786 24 6 0 3.948691 -0.565169 0.487652 25 6 0 -2.694758 3.745799 -0.308722 26 6 0 5.110004 -0.509816 1.272888 27 6 0 4.036720 -0.229539 -0.871127 28 6 0 6.322520 -0.131794 0.722080 29 6 0 5.244363 0.149970 -1.433818 30 6 0 6.396695 0.200980 -0.638266 31 6 0 7.645464 0.591189 -1.211229 32 1 0 -1.524014 -2.012517 1.016872 33 1 0 -0.379404 1.029942 1.189490 34 1 0 -1.852702 0.390280 1.955063 35 1 0 -0.145846 -2.084459 -1.712892 36 1 0 -1.791229 -2.664029 -1.378801 37 1 0 -0.399245 -3.470727 -0.634990 38 1 0 -1.068408 1.252701 -1.303739 39 1 0 -2.801788 0.108819 -2.519678 40 1 0 -5.983362 -1.475468 0.925902 41 1 0 -5.196850 -0.267900 -3.124660 42 1 0 -3.555722 2.243192 2.321512 43 1 0 3.085090 -1.341512 3.196202 44 1 0 -2.716507 4.514512 -1.069112 45 1 0 5.073552 -0.764636 2.326791 46 1 0 3.139906 -0.270833 -1.478751 47 1 0 7.214246 -0.092795 1.338421 48 1 0 5.301334 0.407616 -2.486076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055914 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712129 3.122983 4.815569 7 N 5.912201 4.734294 6.521273 2.772881 1.349577 8 N 7.136054 4.963737 6.344696 4.780256 2.187867 9 N 9.345860 12.855683 15.789333 9.556292 11.125806 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918415 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657661 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937864 3.808898 6.070224 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124283 5.859810 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128795 5.189850 6.622872 25 C 7.053725 5.364572 6.576724 4.013808 2.088021 26 C 4.698071 8.708948 12.423358 6.535645 7.699221 27 C 4.973002 8.083976 11.083464 4.944710 6.771795 28 C 6.072588 9.988698 13.530159 7.465369 8.733280 29 C 6.289889 9.446847 12.305425 6.114125 7.924296 30 C 6.761257 10.325260 13.481423 7.288096 8.838258 31 C 8.185532 11.716890 14.742036 8.515693 10.081122 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256707 3.891589 7.434560 2.591227 2.072404 34 H 3.393042 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939817 6.928043 2.532643 5.191265 36 H 4.786748 3.886278 5.438056 3.107207 5.164712 37 H 3.830539 4.584623 7.059771 3.847753 5.932864 38 H 5.192019 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843718 3.436312 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168659 6.683606 44 H 7.988070 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666794 12.651801 7.013069 7.895210 46 H 4.905287 7.481554 10.171299 4.051931 6.173054 47 H 6.770905 10.836245 14.517119 8.492514 9.609374 48 H 7.114108 9.936745 12.434221 6.290344 8.272149 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966897 2.252643 0.000000 9 N 7.608831 10.738304 12.739427 0.000000 10 C 3.231796 2.969042 4.488288 10.393225 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589141 2.425797 3.605261 10.456599 1.545803 13 C 4.669998 3.409157 4.386776 11.831897 1.533403 14 C 3.018415 5.376603 7.010244 10.085080 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661410 12.931002 2.574527 17 C 5.495850 3.687967 4.700325 12.223313 2.546930 18 C 1.376571 5.989046 7.757361 6.861708 4.436284 19 C 6.849444 5.215235 5.204195 14.225845 3.864169 20 C 6.830502 4.712962 5.236657 13.575002 3.842030 21 C 6.061161 2.196960 1.323656 12.320759 3.595120 22 C 2.314019 6.459332 7.932031 7.769449 4.804762 23 C 7.391511 5.363712 5.451024 14.495586 4.329254 24 C 2.453373 6.717378 8.618583 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785554 4.116895 26 C 3.743709 7.842126 9.627334 4.830638 6.819128 27 C 2.828655 6.601387 8.684966 4.831126 5.640390 28 C 4.877712 8.717951 10.571805 3.509255 7.924685 29 C 4.213764 7.615881 9.717673 3.509375 6.931857 30 C 5.070245 8.620708 10.617583 2.590961 7.978379 31 C 6.464512 9.759823 11.764022 1.162684 9.297848 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975686 2.731236 4.161859 9.485925 2.159913 34 H 4.070063 3.300896 3.916529 11.136657 2.193617 35 H 2.788831 5.287868 7.162271 9.302658 2.829140 36 H 4.056949 5.499280 6.959495 11.051017 2.764578 37 H 3.249714 6.381141 7.969546 10.118005 3.498893 38 H 3.790143 1.920709 4.050612 9.743693 1.932024 39 H 5.269196 3.536691 4.938842 11.522504 2.709380 40 H 7.581394 6.052062 5.759784 15.064885 4.726809 41 H 7.572041 5.288363 5.822232 13.983812 4.712078 42 H 6.412315 3.226026 2.152757 12.924686 4.004452 43 H 3.358086 7.318106 8.674032 7.740843 5.823872 44 H 7.107214 2.102387 2.149581 11.951683 4.950637 45 H 4.108536 8.202054 9.821780 5.631443 7.093184 46 H 2.446979 5.922955 8.084808 5.650215 4.884244 47 H 5.844445 9.635586 11.407904 3.492276 8.893203 48 H 4.842406 7.804131 9.969387 3.492705 7.274600 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570815 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111301 5.431821 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526271 24 C 4.938687 5.581603 7.045896 5.325876 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679870 8.326093 6.620464 4.728341 27 C 5.219296 5.885480 7.081129 5.345122 4.121074 28 C 7.360711 7.820489 9.434409 7.690336 5.975667 29 C 6.581722 7.151276 8.351131 6.619098 5.506201 30 C 7.542749 8.031676 9.450552 7.694307 6.305569 31 C 8.916925 9.357414 10.751290 8.998536 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920043 6.387467 5.616461 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818381 8.580522 6.945465 4.859429 46 H 4.566113 5.328959 6.253275 4.559615 3.714015 47 H 8.300353 8.701543 10.409953 8.675430 6.872127 48 H 7.044677 7.611740 8.613059 6.933259 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286139 6.827749 4.503042 4.967808 22 C 6.654631 7.289121 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797893 1.469648 9.267844 9.165724 25 C 4.878311 4.314083 7.253571 5.543563 5.039921 26 C 9.117098 9.143453 2.509658 10.483533 10.510188 27 C 8.136405 7.597784 2.481219 9.433187 8.964647 28 C 10.316845 10.141706 3.778426 11.674838 11.520458 29 C 9.457596 8.766783 3.760659 10.737425 10.123236 30 C 10.474942 9.978201 4.270776 11.795609 11.350210 31 C 11.821730 11.197364 5.699034 13.127682 12.559278 32 H 2.736694 3.857048 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630455 5.466153 5.742717 34 H 2.891523 4.123422 4.789269 4.167404 5.117063 35 H 4.547007 3.839364 4.089927 5.565103 4.988112 36 H 3.345348 3.003216 5.342257 4.126972 3.842812 37 H 4.526216 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781835 7.101118 4.363321 5.343290 43 H 7.573202 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227916 9.524068 2.744105 10.599314 10.867120 46 H 7.388446 6.654091 2.669063 8.637360 8.005649 47 H 11.240173 11.164336 4.653813 12.608158 12.542957 48 H 9.807948 8.861090 4.628225 11.031362 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831959 2.536957 9.801344 0.000000 25 C 2.089372 7.653754 5.590005 7.959527 0.000000 26 C 8.831366 3.022846 11.093195 1.402964 9.029177 27 C 8.055402 3.775693 9.774210 1.402382 7.837883 28 C 9.883823 4.406271 12.200368 2.424425 9.869629 29 C 9.194320 4.956927 11.009060 2.425332 8.787802 30 C 10.053227 5.215040 12.167419 2.801321 9.763649 31 C 11.285992 6.619655 13.438935 4.229597 10.848330 32 H 4.932053 4.210176 4.841778 5.685542 6.023790 33 H 3.200708 3.813813 6.125282 4.665765 3.870579 34 H 2.644134 4.597201 5.107105 6.059896 4.134403 35 H 6.395687 4.867237 5.722394 4.890385 6.516176 36 H 6.130332 5.780776 4.311369 6.390269 6.561046 37 H 6.992463 4.639007 5.928881 5.348564 7.579847 38 H 3.676107 5.656099 5.115235 5.628944 3.138568 39 H 4.673287 7.271875 3.372147 7.420731 4.257628 40 H 5.014881 8.509364 2.162193 9.983305 6.292920 41 H 5.752468 9.428398 2.144692 9.837586 5.504521 42 H 1.081204 6.933267 5.138543 8.219863 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460015 44 H 3.135160 8.472845 6.176517 8.523587 1.081474 45 H 8.938708 2.724625 11.328462 2.165072 9.361442 46 H 7.495521 4.041941 8.879645 2.146511 7.179526 47 H 10.709669 5.065160 13.184779 3.407462 10.753429 48 H 9.557931 5.899373 11.170674 3.408667 8.934306 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389080 33 H 5.701878 5.033348 6.817909 6.267604 7.067064 34 H 7.053709 6.561769 8.284145 7.868329 8.649493 35 H 6.246466 4.652221 7.182043 5.841653 7.013051 36 H 7.700591 6.336361 8.755504 7.577676 8.706249 37 H 6.539022 5.498986 7.627072 6.752620 7.724392 38 H 6.922301 5.333529 7.787592 6.409682 7.568140 39 H 8.795608 7.042543 9.686066 8.119195 9.389371 40 H 11.140720 10.255911 12.380700 11.587586 12.590588 41 H 11.208398 9.504668 12.145445 10.585485 11.866436 42 H 9.152785 8.599565 10.284863 9.794161 10.582132 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590782 8.255380 10.319910 9.086126 10.091711 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387757 3.255224 0.000000 34 H 10.014037 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983772 2.497023 4.715379 4.521862 1.776177 37 H 9.030424 2.473889 4.856454 4.871169 1.774211 38 H 8.739436 4.031682 2.596255 3.461022 3.486426 39 H 10.539915 4.317402 4.524858 4.582934 3.537711 40 H 13.949312 4.492492 6.144177 4.647854 6.435115 41 H 13.012467 5.803939 6.595762 6.117198 5.550281 42 H 11.860689 4.892953 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653322 5.377854 5.923691 44 H 11.080754 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852239 7.031715 6.730757 46 H 4.595074 5.568999 4.604028 6.095431 3.760349 47 H 2.674790 8.952425 7.677646 9.100723 8.212685 48 H 2.674674 8.044443 6.794694 8.420466 6.039869 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164098 4.705042 2.406570 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394261 7.166110 4.506689 5.344257 4.655062 43 H 6.816025 5.599301 6.650636 8.332471 9.349279 44 H 7.244550 8.325996 3.662061 4.639132 7.108607 45 H 8.028969 6.785763 7.414451 9.288282 11.167951 46 H 5.482105 4.845291 4.479028 6.044120 9.511442 47 H 9.751571 8.559791 8.797371 10.735293 13.276250 48 H 7.808042 7.138954 6.533431 8.108699 11.938676 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473608 7.597076 0.000000 44 H 5.766181 4.166474 9.281403 0.000000 45 H 11.638137 9.138459 2.245583 10.004329 0.000000 46 H 8.497678 8.098997 4.796306 7.573962 4.297090 47 H 13.190340 11.064154 4.696869 11.209075 2.451696 48 H 10.539260 10.243520 6.345035 9.119220 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636943608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000485 -0.000002906 -0.000001824 2 9 0.000000302 -0.000002238 -0.000000716 3 9 -0.000000087 0.000001187 -0.000000217 4 8 -0.000000193 0.000001374 0.000000561 5 7 0.000000150 -0.000000929 0.000002391 6 7 0.000000345 -0.000000140 -0.000001310 7 7 -0.000000404 0.000000272 0.000003748 8 7 -0.000000301 -0.000000882 0.000004772 9 7 -0.000000205 0.000002470 -0.000000025 10 6 0.000000015 0.000000115 0.000000064 11 6 0.000000054 -0.000000392 -0.000001661 12 6 -0.000000011 -0.000001164 0.000001236 13 6 0.000000022 0.000000325 -0.000000026 14 6 0.000000030 0.000000988 -0.000002669 15 6 0.000000182 -0.000000993 -0.000001487 16 6 0.000000073 -0.000000835 -0.000000323 17 6 -0.000000301 0.000001793 0.000000215 18 6 0.000000097 -0.000001092 -0.000001264 19 6 0.000000051 -0.000000554 -0.000000533 20 6 -0.000000270 0.000002077 0.000000296 21 6 0.000000092 -0.000002059 0.000003625 22 6 0.000000408 -0.000002531 -0.000001824 23 6 -0.000000059 0.000000935 -0.000000211 24 6 0.000000058 -0.000000347 -0.000000993 25 6 -0.000000064 -0.000000027 0.000004667 26 6 0.000000193 -0.000001136 -0.000001170 27 6 -0.000000115 0.000001229 -0.000000675 28 6 0.000000096 -0.000000419 -0.000000958 29 6 -0.000000107 0.000001961 -0.000000384 30 6 0.000000028 0.000001145 -0.000000521 31 6 -0.000000452 0.000001791 -0.000000108 32 1 0.000000234 -0.000001300 -0.000001961 33 1 0.000000101 -0.000001439 0.000001339 34 1 0.000000224 -0.000002421 0.000000828 35 1 -0.000000080 0.000001953 -0.000002265 36 1 -0.000000027 0.000001450 -0.000002705 37 1 0.000000141 0.000000679 -0.000003802 38 1 -0.000000248 0.000001382 0.000001694 39 1 -0.000000334 0.000002690 0.000000616 40 1 0.000000220 -0.000001472 -0.000000791 41 1 -0.000000383 0.000003226 0.000000506 42 1 0.000000098 -0.000002925 0.000003222 43 1 0.000000453 -0.000003484 -0.000001876 44 1 -0.000000462 0.000001057 0.000005651 45 1 0.000000349 -0.000002351 -0.000001441 46 1 -0.000000184 0.000001871 -0.000000623 47 1 0.000000155 -0.000001091 -0.000000945 48 1 -0.000000371 0.000003155 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001529 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 0.000000043 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 3.27D-11 DEPred=-1.70D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.94833623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42167 0.57833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.820250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699187 2.560513 2 9 0 -3.564201 -1.141142 1.726116 3 9 0 -6.997824 -1.095862 -1.446829 4 8 0 -0.865136 0.299107 -1.248618 5 7 0 -2.138687 2.031013 0.744904 6 7 0 1.551832 -1.018683 0.226077 7 7 0 -1.836906 2.740398 -0.362823 8 7 0 -3.519362 3.728117 0.763300 9 7 0 8.662036 0.908770 -1.677666 10 6 0 -1.555351 -0.206453 -0.134778 11 6 0 -0.883254 -1.559371 0.254230 12 6 0 -1.436225 0.798079 1.034081 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502905 -0.946771 15 6 0 0.480489 -1.380393 0.864381 16 6 0 -3.962136 -0.902171 0.458139 17 6 0 -3.507676 -0.230942 -1.770222 18 6 0 2.651608 -0.963623 1.052158 19 6 0 -5.296486 -1.126420 0.164179 20 6 0 -4.838469 -0.441990 -2.116406 21 6 0 -3.143254 2.630363 1.400123 22 6 0 2.402606 -1.301808 2.359316 23 6 0 -5.711750 -0.886721 -1.136791 24 6 0 3.948693 -0.565169 0.487651 25 6 0 -2.694764 3.745800 -0.308717 26 6 0 5.110006 -0.509814 1.272886 27 6 0 4.036723 -0.229543 -0.871129 28 6 0 6.322522 -0.131796 0.722077 29 6 0 5.244366 0.149961 -1.433822 30 6 0 6.396698 0.200972 -0.638270 31 6 0 7.645468 0.591177 -1.211235 32 1 0 -1.524012 -2.012515 1.016873 33 1 0 -0.379410 1.029945 1.189497 34 1 0 -1.852708 0.390279 1.955066 35 1 0 -0.145844 -2.084452 -1.712892 36 1 0 -1.791227 -2.664026 -1.378801 37 1 0 -0.399240 -3.470722 -0.634990 38 1 0 -1.068409 1.252707 -1.303733 39 1 0 -2.801786 0.108825 -2.519676 40 1 0 -5.983362 -1.475477 0.925895 41 1 0 -5.196847 -0.267897 -3.124663 42 1 0 -3.555734 2.243187 2.321512 43 1 0 3.085090 -1.341499 3.196204 44 1 0 -2.716512 4.514515 -1.069105 45 1 0 5.073554 -0.764631 2.326791 46 1 0 3.139908 -0.270838 -1.478753 47 1 0 7.214249 -0.092797 1.338418 48 1 0 5.301338 0.407603 -2.486081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055908 3.613507 6.179988 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122984 4.815575 7 N 5.912194 4.734296 6.521275 2.772881 1.349577 8 N 7.136049 4.963739 6.344694 4.780255 2.187867 9 N 9.345860 12.855688 15.789333 9.556295 11.125820 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653917 2.961042 6.377563 2.405376 1.448172 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254759 9.968648 4.388113 5.657665 19 C 6.530302 2.332526 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070222 4.200048 1.340778 22 C 1.710429 6.002461 10.143827 5.124280 5.859809 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636040 11.128795 5.189850 6.622879 25 C 7.053719 5.364575 6.576725 4.013807 2.088021 26 C 4.698071 8.708952 12.423359 6.535645 7.699228 27 C 4.973002 8.083980 11.083463 4.944713 6.771806 28 C 6.072588 9.988702 13.530159 7.465370 8.733289 29 C 6.289889 9.446851 12.305424 6.114128 7.924309 30 C 6.761257 10.325265 13.481423 7.288099 8.838270 31 C 8.185532 11.716895 14.742035 8.515696 10.081136 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256700 3.891590 7.434560 2.591228 2.072404 34 H 3.393039 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928039 2.532644 5.191265 36 H 4.786751 3.886273 5.438053 3.107209 5.164711 37 H 3.830544 4.584620 7.059770 3.847754 5.932864 38 H 5.192014 4.597768 6.379202 0.976581 2.438886 39 H 6.457620 4.491152 4.495443 2.324309 3.846035 40 H 6.933700 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843716 3.436313 6.098985 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168656 6.683603 44 H 7.988064 6.365397 7.067434 4.607546 3.129264 45 H 4.428415 8.666797 12.651802 7.013068 7.895214 46 H 4.905287 7.481557 10.171298 4.051935 6.173066 47 H 6.770905 10.836250 14.517119 8.492514 9.609382 48 H 7.114108 9.936749 12.434220 6.290348 8.272163 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608831 10.738317 12.739446 0.000000 10 C 3.231798 2.969042 4.488288 10.393230 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589147 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409158 4.386775 11.831900 1.533403 14 C 3.018413 5.376603 7.010243 10.085075 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520079 4.296381 4.661410 12.931005 2.574527 17 C 5.495851 3.687968 4.700322 12.223314 2.546930 18 C 1.376571 5.989048 7.757366 6.861708 4.436285 19 C 6.849445 5.215237 5.204195 14.225847 3.864169 20 C 6.830502 4.712963 5.236654 13.575002 3.842030 21 C 6.061167 2.196960 1.323656 12.320776 3.595119 22 C 2.314018 6.459329 7.932030 7.769449 4.804761 23 C 7.391511 5.363714 5.451023 14.495587 4.329254 24 C 2.453373 6.717383 8.618591 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785570 4.116895 26 C 3.743709 7.842130 9.627342 4.830638 6.819130 27 C 2.828654 6.601397 8.684978 4.831126 5.640393 28 C 4.877712 8.717958 10.571817 3.509255 7.924687 29 C 4.213764 7.615892 9.717688 3.509375 6.931861 30 C 5.070245 8.620718 10.617598 2.590961 7.978382 31 C 6.464512 9.759835 11.764039 1.162684 9.297852 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731235 4.161860 9.485939 2.159913 34 H 4.070070 3.300896 3.916529 11.136669 2.193617 35 H 2.788829 5.287868 7.162270 9.302654 2.829140 36 H 4.056948 5.499281 6.959493 11.051013 2.764578 37 H 3.249710 6.381141 7.969546 10.117996 3.498893 38 H 3.790144 1.920709 4.050611 9.743699 1.932024 39 H 5.269196 3.536690 4.938838 11.522504 2.709380 40 H 7.581395 6.052065 5.759785 15.064887 4.726809 41 H 7.572041 5.288364 5.822228 13.983811 4.712078 42 H 6.412322 3.226026 2.152757 12.924705 4.004451 43 H 3.358086 7.318101 8.674031 7.740843 5.823870 44 H 7.107217 2.102387 2.149581 11.951698 4.950637 45 H 4.108536 8.202055 9.821786 5.631443 7.093184 46 H 2.446979 5.922966 8.084821 5.650215 4.884248 47 H 5.844445 9.635591 11.407915 3.492276 8.893206 48 H 4.842405 7.804145 9.969405 3.492705 7.274605 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581610 7.045898 5.325873 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679876 8.326094 6.620462 4.728341 27 C 5.219295 5.885490 7.081131 5.345118 4.121074 28 C 7.360711 7.820497 9.434411 7.690333 5.975667 29 C 6.581722 7.151287 8.351133 6.619094 5.506201 30 C 7.542749 8.031686 9.450555 7.694303 6.305569 31 C 8.916924 9.357425 10.751293 8.998532 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234879 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944738 5.449299 7.188718 5.797330 3.496120 44 H 6.481060 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818385 8.580523 6.945464 4.859429 46 H 4.566113 5.328970 6.253277 4.559610 3.714015 47 H 8.300353 8.701550 10.409955 8.675427 6.872127 48 H 7.044676 7.611752 8.613062 6.933254 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286136 6.827754 4.503041 4.967805 22 C 6.654632 7.289120 1.372965 8.007834 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797893 1.469647 9.267846 9.165724 25 C 4.878313 4.314082 7.253573 5.543565 5.039920 26 C 9.117100 9.143453 2.509658 10.483535 10.510188 27 C 8.136407 7.597785 2.481219 9.433188 8.964646 28 C 10.316848 10.141706 3.778426 11.674840 11.520457 29 C 9.457599 8.766784 3.760659 10.737426 10.123235 30 C 10.474945 9.978201 4.270776 11.795611 11.350210 31 C 11.821733 11.197365 5.699034 13.127684 12.559278 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630460 5.466153 5.742717 34 H 2.891523 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839362 4.089926 5.565100 4.988110 36 H 3.345344 3.003216 5.342256 4.126968 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015140 2.892897 4.929590 5.068693 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781831 7.101125 4.363319 5.343285 43 H 7.573203 8.328463 2.219827 8.915730 9.582052 44 H 5.764073 4.861776 7.957792 6.324350 5.492402 45 H 9.227918 9.524067 2.744105 10.599316 10.867120 46 H 7.388448 6.654091 2.669063 8.637361 8.005648 47 H 11.240176 11.164336 4.653813 12.608160 12.542956 48 H 9.807950 8.861091 4.628225 11.031363 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040138 8.845215 0.000000 24 C 7.831968 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590006 7.959533 0.000000 26 C 8.831375 3.022846 11.093196 1.402964 9.029183 27 C 8.055415 3.775693 9.774210 1.402382 7.837893 28 C 9.883834 4.406271 12.200369 2.424425 9.869637 29 C 9.194335 4.956927 11.009060 2.425332 8.787815 30 C 10.053241 5.215040 12.167420 2.801321 9.763661 31 C 11.286008 6.619654 13.438936 4.229597 10.848345 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813811 6.125282 4.665774 3.870579 34 H 2.644134 4.597203 5.107104 6.059904 4.134403 35 H 6.395686 4.867237 5.722391 4.890382 6.516175 36 H 6.130330 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639008 5.928880 5.348559 7.579846 38 H 3.676106 5.656095 5.115236 5.628946 3.138567 39 H 4.673284 7.271873 3.372147 7.420731 4.257626 40 H 5.014881 8.509366 2.162193 9.983307 6.292923 41 H 5.752464 9.428397 2.144692 9.837584 5.504520 42 H 1.081204 6.933270 5.138540 8.219874 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460011 44 H 3.135160 8.472842 6.176518 8.523592 1.081474 45 H 8.938715 2.724625 11.328463 2.165072 9.361444 46 H 7.495533 4.041941 8.879645 2.146511 7.179538 47 H 10.709680 5.065160 13.184779 3.407462 10.753437 48 H 9.557948 5.899373 11.170674 3.408667 8.934322 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701885 5.033360 6.817919 6.267617 7.067076 34 H 7.053717 6.561779 8.284155 7.868340 8.649504 35 H 6.246464 4.652217 7.182040 5.841648 7.013047 36 H 7.700590 6.336358 8.755501 7.577672 8.706245 37 H 6.539018 5.498979 7.627067 6.752612 7.724385 38 H 6.922301 5.333534 7.787594 6.409688 7.568144 39 H 8.795606 7.042542 9.686066 8.119195 9.389371 40 H 11.140723 10.255912 12.380703 11.587588 12.590591 41 H 11.208397 9.504667 12.145443 10.585484 11.866434 42 H 9.152796 8.599578 10.284877 9.794176 10.582148 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590786 8.255390 10.319917 9.086139 10.091722 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387770 3.255223 0.000000 34 H 10.014048 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030416 2.473890 4.856455 4.871169 1.774211 38 H 8.739441 4.031682 2.596255 3.461022 3.486426 39 H 10.539914 4.317404 4.524858 4.582934 3.537710 40 H 13.949315 4.492493 6.144177 4.647853 6.435111 41 H 13.012466 5.803941 6.595762 6.117197 5.550279 42 H 11.860707 4.892952 3.583636 2.543196 6.828779 43 H 6.630068 5.142331 4.653319 5.377855 5.923692 44 H 11.080768 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852243 7.031721 6.730756 46 H 4.595074 5.568998 4.604041 6.095442 3.760344 47 H 2.674790 8.952424 7.677654 9.100732 8.212682 48 H 2.674674 8.044442 6.794709 8.420478 6.039864 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406570 0.000000 40 H 4.929327 6.131866 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761515 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344253 4.655060 43 H 6.816026 5.599303 6.650630 8.332469 9.349282 44 H 7.244550 8.325996 3.662060 4.639130 7.108610 45 H 8.028968 6.785761 7.414449 9.288280 11.167954 46 H 5.482101 4.845283 4.479035 6.044121 9.511443 47 H 9.751568 8.559786 8.797372 10.735292 13.276253 48 H 7.808037 7.138945 6.533439 8.108700 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473607 7.597079 0.000000 44 H 5.766180 4.166474 9.281398 0.000000 45 H 11.638136 9.138468 2.245583 10.004330 0.000000 46 H 8.497677 8.099010 4.796305 7.573973 4.297090 47 H 13.190339 11.064168 4.696869 11.209081 2.451696 48 H 10.539258 10.243536 6.345035 9.119236 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635487021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3134 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000414 -0.000002906 -0.000002011 2 9 0.000000291 -0.000002220 -0.000000754 3 9 -0.000000152 0.000001185 -0.000000236 4 8 -0.000000194 0.000001330 0.000000575 5 7 -0.000000120 -0.000001049 0.000002860 6 7 -0.000000050 -0.000000206 -0.000001230 7 7 -0.000000147 0.000000274 0.000003391 8 7 -0.000000068 -0.000001242 0.000004885 9 7 -0.000000324 0.000002450 0.000000032 10 6 -0.000000003 -0.000000017 0.000000073 11 6 0.000000158 -0.000000362 -0.000001501 12 6 0.000000118 -0.000001363 0.000001204 13 6 -0.000000080 0.000000334 -0.000000008 14 6 0.000000039 0.000001021 -0.000002654 15 6 0.000000188 -0.000000973 -0.000001573 16 6 0.000000144 -0.000000781 -0.000000439 17 6 -0.000000172 0.000001776 0.000000362 18 6 0.000000236 -0.000001034 -0.000001399 19 6 0.000000120 -0.000000548 -0.000000459 20 6 -0.000000246 0.000002102 0.000000205 21 6 -0.000000029 -0.000001730 0.000003512 22 6 0.000000386 -0.000002596 -0.000001614 23 6 -0.000000115 0.000000905 -0.000000133 24 6 0.000000125 -0.000000314 -0.000001093 25 6 -0.000000393 0.000000259 0.000004775 26 6 0.000000210 -0.000001156 -0.000001131 27 6 -0.000000100 0.000001236 -0.000000696 28 6 0.000000093 -0.000000461 -0.000000808 29 6 -0.000000267 0.000001951 -0.000000424 30 6 -0.000000159 0.000001114 -0.000000495 31 6 -0.000000051 0.000001899 -0.000000284 32 1 0.000000280 -0.000001273 -0.000002018 33 1 0.000000080 -0.000001391 0.000001340 34 1 0.000000232 -0.000002361 0.000000774 35 1 -0.000000103 0.000001921 -0.000002258 36 1 -0.000000003 0.000001442 -0.000002709 37 1 0.000000133 0.000000686 -0.000003823 38 1 -0.000000261 0.000001418 0.000001683 39 1 -0.000000339 0.000002683 0.000000596 40 1 0.000000210 -0.000001464 -0.000000799 41 1 -0.000000406 0.000003226 0.000000467 42 1 0.000000195 -0.000002891 0.000003089 43 1 0.000000539 -0.000003487 -0.000001805 44 1 -0.000000424 0.000001017 0.000005635 45 1 0.000000351 -0.000002364 -0.000001432 46 1 -0.000000175 0.000001877 -0.000000610 47 1 0.000000194 -0.000001088 -0.000000942 48 1 -0.000000351 0.000003174 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 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 0.000000024 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.00D-11 DEPred=-2.82D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.22351281D-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= 6.91406005D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 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1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00000 0.00002 0.00002 1.91647 D64 -1.25246 0.00000 0.00000 0.00002 0.00002 -1.25245 D65 -2.18634 0.00000 0.00000 0.00002 0.00002 -2.18633 D66 0.92793 0.00000 0.00000 0.00002 0.00002 0.92795 D67 -0.12142 0.00000 0.00000 0.00002 0.00002 -0.12140 D68 2.99286 0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12422 -0.00000 0.00000 0.00002 0.00002 -3.12420 D90 0.01755 0.00000 0.00000 0.00002 0.00002 0.01757 D91 0.01575 0.00000 0.00000 0.00002 0.00002 0.01577 D92 -3.12566 0.00000 0.00000 0.00002 0.00002 -3.12564 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-2.352992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699216 2.560509 2 9 0 -3.564198 -1.141122 1.726125 3 9 0 -6.997831 -1.095851 -1.446809 4 8 0 -0.865136 0.299089 -1.248630 5 7 0 -2.138671 2.031014 0.744887 6 7 0 1.551828 -1.018687 0.226080 7 7 0 -1.836894 2.740389 -0.362847 8 7 0 -3.519336 3.728125 0.763282 9 7 0 8.662021 0.908817 -1.677651 10 6 0 -1.555349 -0.206461 -0.134784 11 6 0 -0.883257 -1.559380 0.254230 12 6 0 -1.436213 0.798078 1.034069 13 6 0 -3.029949 -0.451158 -0.476841 14 6 0 -0.800265 -2.502920 -0.946767 15 6 0 0.480486 -1.380405 0.864381 16 6 0 -3.962136 -0.902161 0.458147 17 6 0 -3.507680 -0.230954 -1.770222 18 6 0 2.651604 -0.963634 1.052159 19 6 0 -5.296488 -1.126404 0.164194 20 6 0 -4.838475 -0.441997 -2.116399 21 6 0 -3.143229 2.630373 1.400110 22 6 0 2.402605 -1.301834 2.359314 23 6 0 -5.711755 -0.886715 -1.136778 24 6 0 3.948688 -0.565170 0.487655 25 6 0 -2.694746 3.745796 -0.308741 26 6 0 5.110006 -0.509842 1.272884 27 6 0 4.036710 -0.229507 -0.871116 28 6 0 6.322520 -0.131812 0.722078 29 6 0 5.244351 0.150010 -1.433806 30 6 0 6.396688 0.200996 -0.638260 31 6 0 7.645456 0.591213 -1.211222 32 1 0 -1.524017 -2.012518 1.016875 33 1 0 -0.379395 1.029940 1.189478 34 1 0 -1.852693 0.390286 1.955057 35 1 0 -0.145849 -2.084473 -1.712888 36 1 0 -1.791234 -2.664038 -1.378796 37 1 0 -0.399251 -3.470737 -0.634981 38 1 0 -1.068406 1.252689 -1.303751 39 1 0 -2.801790 0.108804 -2.519681 40 1 0 -5.983363 -1.475451 0.925915 41 1 0 -5.196855 -0.267911 -3.124657 42 1 0 -3.555705 2.243206 2.321504 43 1 0 3.085090 -1.341531 3.196201 44 1 0 -2.716496 4.514506 -1.069135 45 1 0 5.073561 -0.764690 2.326782 46 1 0 3.139891 -0.270782 -1.478736 47 1 0 7.214251 -0.092833 1.338415 48 1 0 5.301317 0.407682 -2.486058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595135 4.267119 6.292462 0.000000 5 N 5.055925 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122982 4.815559 7 N 5.912214 4.734291 6.521272 2.772881 1.349577 8 N 7.136066 4.963733 6.344697 4.780257 2.187867 9 N 9.345861 12.855674 15.789330 9.556283 11.125778 10 C 3.848771 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653932 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918409 4.078991 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254752 9.968647 4.388116 5.657656 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937875 3.808895 6.070227 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124289 5.859815 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128794 5.189849 6.622860 25 C 7.053738 5.364569 6.576724 4.013808 2.088021 26 C 4.698072 8.708947 12.423360 6.535651 7.699223 27 C 4.973002 8.083966 11.083460 4.944697 6.771761 28 C 6.072588 9.988694 13.530159 7.465372 8.733275 29 C 6.289889 9.446836 12.305420 6.114110 7.924259 30 C 6.761257 10.325252 13.481421 7.288090 8.838235 31 C 8.185532 11.716882 14.742033 8.515686 10.081097 32 H 2.767223 2.329099 6.072286 3.303053 4.099015 33 H 3.256722 3.891589 7.434561 2.591227 2.072404 34 H 3.393050 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939821 6.928047 2.532642 5.191265 36 H 4.786744 3.886284 5.438060 3.107205 5.164712 37 H 3.830529 4.584627 7.059774 3.847752 5.932864 38 H 5.192030 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846040 40 H 6.933697 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754445 5.441591 42 H 5.843727 3.436310 6.098994 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168666 6.683612 44 H 7.988084 6.365391 7.067431 4.607547 3.129264 45 H 4.428416 8.666796 12.651805 7.013082 7.895228 46 H 4.905286 7.481540 10.171292 4.051907 6.173004 47 H 6.770905 10.836244 14.517121 8.492520 9.609378 48 H 7.114108 9.936731 12.434214 6.290323 8.272099 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966887 2.252643 0.000000 9 N 7.608831 10.738276 12.739392 0.000000 10 C 3.231792 2.969041 4.488289 10.393216 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589132 2.425797 3.605261 10.456577 1.545803 13 C 4.669996 3.409156 4.386777 11.831890 1.533403 14 C 3.018419 5.376602 7.010245 10.085088 2.550135 15 C 1.298477 4.884392 6.488904 8.867918 2.553644 16 C 5.520075 4.296377 4.661408 12.930994 2.574527 17 C 5.495849 3.687968 4.700328 12.223308 2.546930 18 C 1.376571 5.989044 7.757355 6.861708 4.436283 19 C 6.849442 5.215233 5.204194 14.225839 3.864169 20 C 6.830501 4.712962 5.236660 13.574999 3.842030 21 C 6.061151 2.196960 1.323656 12.320726 3.595120 22 C 2.314018 6.459340 7.932035 7.769450 4.804765 23 C 7.391510 5.363711 5.451025 14.495582 4.329254 24 C 2.453373 6.717368 8.618569 5.392281 5.550723 25 C 6.404664 1.322755 1.352588 11.785521 4.116895 26 C 3.743709 7.842132 9.627336 4.830638 6.819130 27 C 2.828654 6.601352 8.684926 4.831126 5.640376 28 C 4.877712 8.717949 10.571800 3.509255 7.924684 29 C 4.213763 7.615842 9.717629 3.509376 6.931843 30 C 5.070245 8.620687 10.617556 2.590961 7.978371 31 C 6.464512 9.759797 11.763990 1.162684 9.297839 32 H 3.327744 4.958996 6.082811 10.933894 2.142228 33 H 2.975673 2.731236 4.161859 9.485900 2.159913 34 H 4.070053 3.300896 3.916529 11.136635 2.193617 35 H 2.788835 5.287867 7.162271 9.302666 2.829140 36 H 4.056953 5.499279 6.959496 11.051025 2.764578 37 H 3.249720 6.381141 7.969547 10.118019 3.498893 38 H 3.790139 1.920709 4.050613 9.743678 1.932024 39 H 5.269195 3.536693 4.938846 11.522499 2.709380 40 H 7.581392 6.052059 5.759782 15.064878 4.726809 41 H 7.572041 5.288364 5.822237 13.983810 4.712078 42 H 6.412304 3.226026 2.152757 12.924653 4.004453 43 H 3.358086 7.318116 8.674039 7.740843 5.823875 44 H 7.107207 2.102387 2.149581 11.951649 4.950636 45 H 4.108536 8.202077 9.821802 5.631443 7.093192 46 H 2.446979 5.922901 8.084752 5.650215 4.884222 47 H 5.844445 9.635593 11.407909 3.492276 8.893206 48 H 4.842405 7.804076 9.969326 3.492706 7.274581 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486718 17 C 3.570814 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111302 5.431819 22 C 3.910831 4.571917 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581592 7.045894 5.325879 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679870 8.326094 6.620462 4.728341 27 C 5.219295 5.885452 7.081119 5.345134 4.121073 28 C 7.360711 7.820484 9.434409 7.690336 5.975667 29 C 6.581722 7.151247 8.351121 6.619110 5.506200 30 C 7.542749 8.031657 9.450547 7.694314 6.305569 31 C 8.916925 9.357394 10.751284 8.998544 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125483 35 H 2.165422 4.185679 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920045 6.387468 5.616458 43 H 4.944738 5.449305 7.188721 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818394 8.580528 6.945458 4.859429 46 H 4.566112 5.328919 6.253260 4.559634 3.714014 47 H 8.300353 8.701544 10.409956 8.675427 6.872128 48 H 7.044676 7.611702 8.613045 6.933276 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286142 6.827742 4.503042 4.967811 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797892 1.469648 9.267842 9.165724 25 C 4.878309 4.314085 7.253568 5.543561 5.039922 26 C 9.117098 9.143456 2.509659 10.483533 10.510191 27 C 8.136396 7.597777 2.481219 9.433180 8.964641 28 C 10.316843 10.141707 3.778426 11.674837 11.520459 29 C 9.457587 8.766775 3.760659 10.737417 10.123230 30 C 10.474936 9.978197 4.270776 11.795605 11.350208 31 C 11.821723 11.197360 5.699034 13.127676 12.559275 32 H 2.736694 3.857045 4.305487 3.967846 4.823854 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891524 4.123424 4.789261 4.167405 5.117064 35 H 4.547010 3.839366 4.089928 5.565107 4.988115 36 H 3.345353 3.003215 5.342259 4.126978 3.842812 37 H 4.526219 4.631122 4.294150 5.487942 5.574457 38 H 4.015138 2.892896 4.929592 5.068690 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152400 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781840 7.101109 4.363323 5.343295 43 H 7.573202 8.328466 2.219827 8.915728 9.582054 44 H 5.764068 4.861777 7.957789 6.324344 5.492402 45 H 9.227920 9.524075 2.744105 10.599318 10.867126 46 H 7.388433 6.654078 2.669063 8.637350 8.005639 47 H 11.240174 11.164340 4.653813 12.608158 12.542960 48 H 9.807935 8.861078 4.628224 11.031352 10.182042 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831945 2.536958 9.801343 0.000000 25 C 2.089372 7.653762 5.590004 7.959515 0.000000 26 C 8.831366 3.022847 11.093197 1.402964 9.029183 27 C 8.055365 3.775693 9.774204 1.402382 7.837844 28 C 9.883815 4.406272 12.200369 2.424425 9.869626 29 C 9.194280 4.956927 11.009054 2.425332 8.787759 30 C 10.053201 5.215040 12.167416 2.801321 9.763624 31 C 11.285962 6.619655 13.438931 4.229598 10.848301 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200708 3.813818 6.125282 4.665751 3.870579 34 H 2.644134 4.597200 5.107106 6.059883 4.134403 35 H 6.395688 4.867234 5.722398 4.890389 6.516176 36 H 6.130335 5.780774 4.311373 6.390273 6.561046 37 H 6.992464 4.639002 5.928883 5.348570 7.579847 38 H 3.676107 5.656107 5.115234 5.628941 3.138568 39 H 4.673291 7.271878 3.372147 7.420731 4.257632 40 H 5.014880 8.509362 2.162193 9.983302 6.292917 41 H 5.752472 9.428399 2.144692 9.837586 5.504523 42 H 1.081204 6.933267 5.138547 8.219847 3.149161 43 H 7.602232 1.080621 9.816620 2.946992 8.460025 44 H 3.135160 8.472854 6.176515 8.523577 1.081474 45 H 8.938725 2.724626 11.328467 2.165072 9.361466 46 H 7.495469 4.041941 8.879637 2.146510 7.179469 47 H 10.709671 5.065161 13.184781 3.407462 10.753437 48 H 9.557877 5.899373 11.170665 3.408667 8.934245 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701878 5.033313 6.817903 6.267569 7.067042 34 H 7.053706 6.561743 8.284138 7.868301 8.649475 35 H 6.246464 4.652234 7.182043 5.841665 7.013058 36 H 7.700590 6.336372 8.755504 7.577687 8.706255 37 H 6.539019 5.499008 7.627073 6.752642 7.724404 38 H 6.922308 5.333506 7.787594 6.409658 7.568128 39 H 8.795612 7.042535 9.686069 8.119187 9.389368 40 H 11.140719 10.255904 12.380698 11.587578 12.590583 41 H 11.208402 9.504664 12.145447 10.585481 11.866434 42 H 9.152782 8.599529 10.284853 9.794121 10.582105 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590790 8.255341 10.319909 9.086082 10.091686 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387733 3.255226 0.000000 34 H 10.014016 2.600323 1.779291 0.000000 35 H 8.253205 3.058780 4.263548 4.742528 0.000000 36 H 9.983779 2.497023 4.715378 4.521864 1.776177 37 H 9.030438 2.473889 4.856453 4.871169 1.774211 38 H 8.739422 4.031682 2.596255 3.461022 3.486424 39 H 10.539911 4.317399 4.524858 4.582935 3.537711 40 H 13.949307 4.492492 6.144176 4.647854 6.435120 41 H 13.012465 5.803936 6.595763 6.117200 5.550283 42 H 11.860659 4.892954 3.583635 2.543196 6.828781 43 H 6.630069 5.142330 4.653329 5.377856 5.923689 44 H 11.080724 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852255 7.031724 6.730750 46 H 4.595074 5.569000 4.603979 6.095396 3.760371 47 H 2.674790 8.952425 7.677647 9.100721 8.212682 48 H 2.674674 8.044444 6.794649 8.420431 6.039887 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705039 2.406570 0.000000 40 H 4.929339 6.131873 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344262 4.655062 43 H 6.816022 5.599295 6.650645 8.332474 9.349277 44 H 7.244549 8.325996 3.662061 4.639134 7.108603 45 H 8.028962 6.785750 7.414468 9.288290 11.167953 46 H 5.482122 4.845324 4.478990 6.044107 9.511432 47 H 9.751568 8.559786 8.797379 10.735298 13.276250 48 H 7.808058 7.138984 6.533395 8.108686 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473610 7.597078 0.000000 44 H 5.766183 4.166474 9.281415 0.000000 45 H 11.638144 9.138473 2.245585 10.004356 0.000000 46 H 8.497670 8.098949 4.796305 7.573904 4.297090 47 H 13.190345 11.064153 4.696870 11.209085 2.451697 48 H 10.539252 10.243468 6.345035 9.119155 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639957256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1339 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000448 -0.000002885 -0.000001845 2 9 0.000000315 -0.000002243 -0.000000686 3 9 -0.000000097 0.000001189 -0.000000220 4 8 -0.000000129 0.000001374 0.000000544 5 7 -0.000000099 -0.000000947 0.000002742 6 7 0.000000257 -0.000000152 -0.000001307 7 7 -0.000000232 0.000000272 0.000003505 8 7 -0.000000195 -0.000001124 0.000004924 9 7 -0.000000317 0.000002431 0.000000028 10 6 -0.000000078 0.000000064 0.000000138 11 6 0.000000092 -0.000000355 -0.000001660 12 6 0.000000083 -0.000001289 0.000001200 13 6 -0.000000006 0.000000325 -0.000000056 14 6 0.000000032 0.000001029 -0.000002668 15 6 0.000000208 -0.000001026 -0.000001485 16 6 0.000000065 -0.000000811 -0.000000436 17 6 -0.000000228 0.000001788 0.000000298 18 6 0.000000143 -0.000001059 -0.000001322 19 6 0.000000075 -0.000000553 -0.000000498 20 6 -0.000000262 0.000002088 0.000000259 21 6 0.000000055 -0.000001930 0.000003518 22 6 0.000000421 -0.000002551 -0.000001782 23 6 -0.000000097 0.000000913 -0.000000154 24 6 0.000000084 -0.000000323 -0.000001028 25 6 -0.000000195 0.000000136 0.000004669 26 6 0.000000110 -0.000001157 -0.000001155 27 6 -0.000000100 0.000001232 -0.000000651 28 6 0.000000098 -0.000000434 -0.000000835 29 6 -0.000000268 0.000001934 -0.000000435 30 6 -0.000000128 0.000001095 -0.000000473 31 6 -0.000000082 0.000001915 -0.000000275 32 1 0.000000253 -0.000001292 -0.000001977 33 1 0.000000097 -0.000001421 0.000001346 34 1 0.000000236 -0.000002384 0.000000801 35 1 -0.000000095 0.000001932 -0.000002256 36 1 -0.000000021 0.000001449 -0.000002708 37 1 0.000000135 0.000000674 -0.000003809 38 1 -0.000000247 0.000001401 0.000001689 39 1 -0.000000355 0.000002687 0.000000611 40 1 0.000000213 -0.000001472 -0.000000804 41 1 -0.000000398 0.000003228 0.000000486 42 1 0.000000148 -0.000002898 0.000003134 43 1 0.000000475 -0.000003491 -0.000001848 44 1 -0.000000440 0.000001054 0.000005629 45 1 0.000000359 -0.000002353 -0.000001439 46 1 -0.000000177 0.000001862 -0.000000627 47 1 0.000000192 -0.000001085 -0.000000940 48 1 -0.000000346 0.000003162 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000028 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -1.23D-11 DEPred=-2.35D-12 R= 5.22D+00 Trust test= 5.22D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.53476605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91405999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 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0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-2.340964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699149 2.560508 2 9 0 -3.564202 -1.141179 1.726098 3 9 0 -6.997817 -1.095868 -1.446855 4 8 0 -0.865138 0.299140 -1.248601 5 7 0 -2.138712 2.031008 0.744939 6 7 0 1.551839 -1.018679 0.226065 7 7 0 -1.836932 2.740411 -0.362776 8 7 0 -3.519397 3.728103 0.763357 9 7 0 8.662067 0.908688 -1.677682 10 6 0 -1.555355 -0.206441 -0.134772 11 6 0 -0.883248 -1.559360 0.254218 12 6 0 -1.436242 0.798075 1.034102 13 6 0 -3.029949 -0.451149 -0.476847 14 6 0 -0.800247 -2.502877 -0.946796 15 6 0 0.480493 -1.380379 0.864371 16 6 0 -3.962136 -0.902189 0.458124 17 6 0 -3.507676 -0.230916 -1.770223 18 6 0 2.651611 -0.963606 1.052149 19 6 0 -5.296483 -1.126442 0.164158 20 6 0 -4.838466 -0.441967 -2.116414 21 6 0 -3.143285 2.630341 1.400164 22 6 0 2.402605 -1.301773 2.359311 23 6 0 -5.711745 -0.886723 -1.136810 24 6 0 3.948700 -0.565166 0.487641 25 6 0 -2.694796 3.745807 -0.308657 26 6 0 5.109991 -0.509712 1.272904 27 6 0 4.036759 -0.229658 -0.871165 28 6 0 6.322513 -0.131715 0.722093 29 6 0 5.244408 0.149824 -1.433860 30 6 0 6.396718 0.200932 -0.638282 31 6 0 7.645494 0.591114 -1.211249 32 1 0 -1.524003 -2.012517 1.016855 33 1 0 -0.379429 1.029947 1.189527 34 1 0 -1.852726 0.390259 1.955078 35 1 0 -0.145836 -2.084411 -1.712911 36 1 0 -1.791215 -2.663998 -1.378827 37 1 0 -0.399225 -3.470696 -0.635027 38 1 0 -1.068418 1.252740 -1.303703 39 1 0 -2.801786 0.108871 -2.519670 40 1 0 -5.983359 -1.475519 0.925864 41 1 0 -5.196842 -0.267859 -3.124669 42 1 0 -3.555766 2.243149 2.321545 43 1 0 3.085087 -1.341460 3.196200 44 1 0 -2.716546 4.514534 -1.069034 45 1 0 5.073515 -0.764428 2.326831 46 1 0 3.139962 -0.271028 -1.478811 47 1 0 7.214222 -0.092637 1.338455 48 1 0 5.301402 0.407372 -2.486141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430593 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595104 4.267119 6.292465 0.000000 5 N 5.055875 3.613512 6.179985 2.931819 0.000000 6 N 2.560021 5.332820 8.712132 3.122990 4.815598 7 N 5.912161 4.734301 6.521273 2.772882 1.349577 8 N 7.136015 4.963747 6.344693 4.780256 2.187867 9 N 9.345860 12.855712 15.789348 9.556322 11.125894 10 C 3.848746 2.893447 5.668601 1.404503 2.473940 11 C 2.830176 3.086878 6.363680 2.390150 3.835067 12 C 3.653886 2.961043 6.377561 2.405375 1.448173 13 C 5.007995 2.369501 4.135282 2.417632 2.906573 14 C 3.918432 4.078974 6.374920 2.818972 5.020913 15 C 1.746932 4.142385 7.832486 3.015984 4.302565 16 C 5.222124 1.350269 3.589125 3.734636 3.465658 17 C 6.248908 3.613314 3.610235 2.745187 3.649165 18 C 2.535307 6.254764 9.968650 4.388109 5.657675 19 C 6.530299 2.332526 2.343253 4.864668 4.503146 20 C 7.395832 4.108229 2.353443 4.133966 4.646679 21 C 5.937827 3.808907 6.070220 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124265 5.859794 23 C 7.489973 3.587887 1.339347 4.990829 4.982038 24 C 3.975775 7.636050 11.128799 5.189856 6.622908 25 C 7.053684 5.364582 6.576725 4.013808 2.088021 26 C 4.698069 8.708947 12.423352 6.535625 7.699201 27 C 4.973004 8.084012 11.083484 4.944763 6.771916 28 C 6.072586 9.988703 13.530157 7.465360 8.733283 29 C 6.289890 9.446885 12.305446 6.114178 7.924423 30 C 6.761256 10.325283 13.481434 7.288119 8.838328 31 C 8.185532 11.716917 14.742049 8.515721 10.081203 32 H 2.767228 2.329092 6.072295 3.303053 4.099013 33 H 3.256662 3.891590 7.434559 2.591228 2.072404 34 H 3.393012 2.308004 6.344579 3.353684 2.058709 35 H 4.383513 4.939807 6.928034 2.532646 5.191267 36 H 4.786763 3.886260 5.438048 3.107212 5.164709 37 H 3.830571 4.584609 7.059766 3.847755 5.932864 38 H 5.191988 4.597769 6.379203 0.976581 2.438886 39 H 6.457612 4.491152 4.495443 2.324311 3.846030 40 H 6.933699 2.569918 2.608267 5.837285 5.206705 41 H 8.351580 5.192123 2.596954 4.754448 5.441582 42 H 5.843685 3.436321 6.098982 4.874894 2.130430 43 H 2.445227 6.812809 11.103299 6.168640 6.683585 44 H 7.988029 6.365405 7.067435 4.607548 3.129264 45 H 4.428412 8.666774 12.651784 7.013024 7.895129 46 H 4.905290 7.481605 10.171330 4.052026 6.173235 47 H 6.770902 10.836241 14.517110 8.492491 9.609344 48 H 7.114110 9.936795 12.434253 6.290424 8.272325 6 7 8 9 10 6 N 0.000000 7 N 5.095219 0.000000 8 N 6.966925 2.252643 0.000000 9 N 7.608833 10.738397 12.739539 0.000000 10 C 3.231808 2.969042 4.488289 10.393258 0.000000 11 C 2.494550 4.447272 5.930073 10.046718 1.559945 12 C 3.589170 2.425797 3.605261 10.456666 1.545803 13 C 4.670006 3.409158 4.386777 11.831923 1.533403 14 C 3.018403 5.376604 7.010243 10.085057 2.550135 15 C 1.298477 4.884390 6.488907 8.867920 2.553644 16 C 5.520085 4.296383 4.661415 12.931027 2.574526 17 C 5.495855 3.687964 4.700319 12.223334 2.546930 18 C 1.376571 5.989054 7.757375 6.861708 4.436287 19 C 6.849450 5.215239 5.204199 14.225866 3.864169 20 C 6.830505 4.712960 5.236650 13.575019 3.842030 21 C 6.061191 2.196960 1.323656 12.320859 3.595120 22 C 2.314019 6.459309 7.932013 7.769448 4.804753 23 C 7.391515 5.363713 5.451022 14.495604 4.329254 24 C 2.453374 6.717409 8.618623 5.392281 5.550740 25 C 6.404698 1.322755 1.352588 11.785661 4.116896 26 C 3.743710 7.842096 9.627307 4.830638 6.819117 27 C 2.828656 6.601516 8.685104 4.831126 5.640439 28 C 4.877713 8.717947 10.571807 3.509255 7.924684 29 C 4.213765 7.616018 9.717825 3.509376 6.931907 30 C 5.070247 8.620779 10.617667 2.590961 7.978405 31 C 6.464514 9.759907 11.764122 1.162684 9.297878 32 H 3.327742 4.958996 6.082811 10.933892 2.142228 33 H 2.975722 2.731235 4.161858 9.486003 2.159914 34 H 4.070092 3.300896 3.916529 11.136723 2.193617 35 H 2.788819 5.287871 7.162272 9.302636 2.829141 36 H 4.056940 5.499281 6.959491 11.050996 2.764577 37 H 3.249695 6.381142 7.969546 10.117961 3.498893 38 H 3.790155 1.920709 4.050612 9.743745 1.932024 39 H 5.269200 3.536685 4.938833 11.522525 2.709381 40 H 7.581400 6.052068 5.759791 15.064906 4.726809 41 H 7.572043 5.288359 5.822222 13.983826 4.712078 42 H 6.412346 3.226026 2.152757 12.924785 4.004451 43 H 3.358086 7.318078 8.674008 7.740840 5.823861 44 H 7.107238 2.102387 2.149581 11.951795 4.950638 45 H 4.108536 8.201961 9.821682 5.631443 7.093149 46 H 2.446982 5.923155 8.085012 5.650215 4.884323 47 H 5.844446 9.635545 11.407864 3.492276 8.893190 48 H 4.842407 7.804329 9.969603 3.492706 7.274670 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066270 0.000000 15 C 1.504697 2.906604 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812288 4.486720 17 C 3.570818 3.635093 1.396263 3.629051 4.916080 18 C 3.672445 4.451335 5.905977 4.275566 2.218719 19 C 4.435332 4.400231 2.450324 4.831659 5.824796 20 C 4.744703 4.799853 2.441106 4.682154 6.169038 21 C 4.896382 2.530849 3.609930 6.111299 5.431825 22 C 3.910831 4.571901 6.187082 4.757232 2.436296 23 C 5.069692 5.082454 2.795945 5.174058 6.526273 24 C 4.938688 5.581635 7.045905 5.325865 3.582591 25 C 5.634122 3.475067 4.213675 6.560686 6.142984 26 C 6.169149 6.679857 8.326084 6.620475 4.728341 27 C 5.219297 5.885577 7.081165 5.345079 4.121076 28 C 7.360712 7.820495 9.434408 7.690340 5.975668 29 C 6.581724 7.151374 8.351169 6.619057 5.506203 30 C 7.542751 8.031731 9.450572 7.694288 6.305571 31 C 8.916927 9.357477 10.751314 8.998515 7.715713 32 H 1.094319 2.812015 2.633798 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149917 2.579703 34 H 2.762938 1.089940 2.829855 4.230700 3.125495 35 H 2.165422 4.185684 3.537444 1.091009 2.744144 36 H 2.170591 4.234876 2.691603 1.092990 3.440970 37 H 2.162924 4.699341 4.007917 1.093020 2.718735 38 H 3.220141 2.409844 2.726634 3.782057 3.746063 39 H 3.762742 3.868980 2.130447 3.647097 4.943981 40 H 5.144829 5.084999 3.426304 5.605976 6.464845 41 H 5.629560 5.707338 3.426366 5.391520 7.027253 42 H 5.086774 2.870214 3.920041 6.387464 5.616467 43 H 4.944738 5.449284 7.188713 5.797339 3.496120 44 H 6.481062 4.458074 5.010680 7.275383 6.979192 45 H 6.356939 6.818321 8.580495 6.945497 4.859428 46 H 4.566115 5.329104 6.253333 4.559544 3.714018 47 H 8.300354 8.701524 10.409942 8.675445 6.872127 48 H 7.044679 7.611873 8.613114 6.933200 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640654 6.814648 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746562 4.286132 6.827766 4.503043 4.967800 22 C 6.654630 7.289115 1.372965 8.007834 8.555962 23 C 2.367528 2.385209 8.645414 1.386515 1.385659 24 C 7.918067 7.797898 1.469647 9.267853 9.165728 25 C 4.878317 4.314079 7.253581 5.543568 5.039917 26 C 9.117093 9.143441 2.509658 10.483529 10.510178 27 C 8.136438 7.597815 2.481220 9.433214 8.964671 28 C 10.316847 10.141701 3.778426 11.674839 11.520453 29 C 9.457631 8.766816 3.760660 10.737454 10.123262 30 C 10.474962 9.978216 4.270776 11.795626 11.350222 31 C 11.821753 11.197383 5.699034 13.127701 12.559293 32 H 2.736696 3.857055 4.305486 3.967850 4.823865 33 H 4.135685 4.487296 3.630472 5.466152 5.742716 34 H 2.891523 4.123419 4.789289 4.167402 5.117059 35 H 4.546998 3.839361 4.089923 5.565093 4.988107 36 H 3.345334 3.003217 5.342254 4.126958 3.842810 37 H 4.526206 4.631124 4.294143 5.487929 5.574457 38 H 4.015141 2.892897 4.929588 5.068694 4.212576 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651052 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678400 4.781828 7.101139 4.363320 5.343281 43 H 7.573201 8.328457 2.219827 8.915730 9.582049 44 H 5.764078 4.861774 7.957797 6.324354 5.492399 45 H 9.227895 9.524040 2.744104 10.599296 10.867096 46 H 7.388496 6.654143 2.669065 8.637400 8.005690 47 H 11.240166 11.164322 4.653813 12.608151 12.542944 48 H 9.807996 8.861140 4.628225 11.031403 10.182092 21 22 23 24 25 21 C 0.000000 22 C 6.865739 0.000000 23 C 5.040136 8.845214 0.000000 24 C 7.831999 2.536956 9.801350 0.000000 25 C 2.089372 7.653732 5.590006 7.959562 0.000000 26 C 8.831346 3.022843 11.093188 1.402964 9.029145 27 C 8.055530 3.775694 9.774233 1.402382 7.838020 28 C 9.883829 4.406268 12.200367 2.424425 9.869625 29 C 9.194458 4.956927 11.009086 2.425332 8.787954 30 C 10.053305 5.215038 12.167432 2.801321 9.763729 31 C 11.286084 6.619653 13.438951 4.229598 10.848427 32 H 4.932052 4.210177 4.841785 5.685541 6.023790 33 H 3.200707 3.813794 6.125281 4.665805 3.870578 34 H 2.644133 4.597197 5.107101 6.059931 4.134403 35 H 6.395688 4.867243 5.722386 4.890374 6.516178 36 H 6.130327 5.780783 4.311361 6.390260 6.561046 37 H 6.992462 4.639023 5.928877 5.348546 7.579847 38 H 3.676106 5.656076 5.115237 5.628958 3.138568 39 H 4.673278 7.271866 3.372147 7.420735 4.257620 40 H 5.014885 8.509368 2.162193 9.983315 6.292928 41 H 5.752458 9.428394 2.144692 9.837587 5.504514 42 H 1.081204 6.933259 5.138537 8.219906 3.149161 43 H 7.602209 1.080621 9.816620 2.946991 8.459986 44 H 3.135160 8.472820 6.176519 8.523620 1.081474 45 H 8.938622 2.724621 11.328443 2.165072 9.361339 46 H 7.495707 4.041944 8.879683 2.146511 7.179737 47 H 10.709638 5.065157 13.184769 3.407462 10.753384 48 H 9.558122 5.899373 11.170711 3.408667 8.934526 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137204 8.074164 7.516190 8.389079 33 H 5.701862 5.033465 6.817917 6.267720 7.067129 34 H 7.053704 6.561858 8.284157 7.868420 8.649548 35 H 6.246477 4.652176 7.182048 5.841610 7.013033 36 H 7.700601 6.336324 8.755507 7.577639 8.706232 37 H 6.539043 5.498912 7.627079 6.752547 7.724357 38 H 6.922273 5.333612 7.787582 6.409768 7.568179 39 H 8.795593 7.042574 9.686059 8.119230 9.389385 40 H 11.140719 10.255937 12.380704 11.587613 12.590605 41 H 11.208387 9.504689 12.145438 10.585509 11.866445 42 H 9.152772 8.599686 10.284874 9.794291 10.582210 43 H 2.913951 4.322644 4.250367 5.322035 5.296143 44 H 9.590745 8.255521 10.319901 9.086285 10.091793 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387830 3.255220 0.000000 34 H 10.014098 2.600318 1.779291 0.000000 35 H 8.253177 3.058780 4.263559 4.742532 0.000000 36 H 9.983753 2.497023 4.715380 4.521857 1.776177 37 H 9.030384 2.473889 4.856457 4.871169 1.774211 38 H 8.739483 4.031681 2.596254 3.461021 3.486429 39 H 10.539933 4.317410 4.524857 4.582932 3.537713 40 H 13.949332 4.492494 6.144177 4.647852 6.435103 41 H 13.012479 5.803948 6.595760 6.117194 5.550278 42 H 11.860780 4.892951 3.583635 2.543196 6.828780 43 H 6.630065 5.142331 4.653299 5.377847 5.923699 44 H 11.080854 6.955249 4.765035 5.186626 7.111203 45 H 4.579365 6.841126 5.852166 7.031666 6.730787 46 H 4.595074 5.568995 4.604202 6.095558 3.760270 47 H 2.674790 8.952426 7.677624 9.100712 8.212700 48 H 2.674674 8.044439 6.794849 8.420586 6.039807 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164107 4.705048 2.406569 0.000000 40 H 4.929315 6.131857 6.047397 4.950192 0.000000 41 H 4.515279 6.282803 4.761515 2.498849 4.299287 42 H 6.394254 7.166108 4.506688 5.344248 4.655064 43 H 6.816033 5.599320 6.650610 8.332461 9.349284 44 H 7.244551 8.325998 3.662062 4.639125 7.108616 45 H 8.028997 6.785822 7.414384 9.288250 11.167937 46 H 5.482044 4.845172 4.479173 6.044177 9.511479 47 H 9.751585 8.559818 8.797338 10.735275 13.276247 48 H 7.807988 7.138850 6.533560 8.108753 11.938713 41 42 43 44 45 41 H 0.000000 42 H 6.217679 0.000000 43 H 10.473603 7.597064 0.000000 44 H 5.766175 4.166474 9.281371 0.000000 45 H 11.638113 9.138383 2.245577 10.004219 0.000000 46 H 8.497715 8.099171 4.796308 7.574180 4.297091 47 H 13.190325 11.064131 4.696864 11.209022 2.451696 48 H 10.539297 10.243698 6.345035 9.119455 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760699 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626616907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2297 1780. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2055 106. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000517 -0.000003020 -0.000002010 2 9 0.000000273 -0.000002230 -0.000000700 3 9 -0.000000153 0.000001186 -0.000000251 4 8 -0.000000356 0.000001328 0.000000604 5 7 -0.000000083 -0.000001000 0.000002734 6 7 -0.000000014 -0.000000266 -0.000001206 7 7 -0.000000159 0.000000247 0.000003435 8 7 -0.000000253 -0.000001162 0.000004883 9 7 -0.000000211 0.000002500 -0.000000025 10 6 0.000000135 0.000000041 -0.000000019 11 6 0.000000105 -0.000000462 -0.000001460 12 6 0.000000063 -0.000001318 0.000001222 13 6 -0.000000046 0.000000356 0.000000108 14 6 0.000000022 0.000000964 -0.000002619 15 6 0.000000169 -0.000000773 -0.000001622 16 6 0.000000183 -0.000000750 -0.000000511 17 6 -0.000000210 0.000001768 0.000000325 18 6 0.000000262 -0.000001077 -0.000001353 19 6 0.000000056 -0.000000559 -0.000000512 20 6 -0.000000214 0.000002106 0.000000208 21 6 0.000000045 -0.000001699 0.000003529 22 6 0.000000277 -0.000002540 -0.000001609 23 6 -0.000000071 0.000000900 -0.000000105 24 6 0.000000083 -0.000000356 -0.000001121 25 6 -0.000000248 0.000000138 0.000004792 26 6 0.000000294 -0.000001133 -0.000001181 27 6 -0.000000147 0.000001208 -0.000000646 28 6 0.000000097 -0.000000479 -0.000000899 29 6 -0.000000046 0.000002021 -0.000000389 30 6 -0.000000103 0.000001163 -0.000000580 31 6 -0.000000369 0.000001771 -0.000000127 32 1 0.000000259 -0.000001303 -0.000002010 33 1 0.000000068 -0.000001397 0.000001303 34 1 0.000000219 -0.000002368 0.000000794 35 1 -0.000000085 0.000001940 -0.000002265 36 1 0.000000015 0.000001433 -0.000002701 37 1 0.000000151 0.000000686 -0.000003828 38 1 -0.000000264 0.000001429 0.000001650 39 1 -0.000000324 0.000002694 0.000000576 40 1 0.000000234 -0.000001455 -0.000000783 41 1 -0.000000391 0.000003221 0.000000489 42 1 0.000000175 -0.000002913 0.000003127 43 1 0.000000500 -0.000003474 -0.000001851 44 1 -0.000000439 0.000001017 0.000005643 45 1 0.000000341 -0.000002359 -0.000001416 46 1 -0.000000167 0.000001900 -0.000000577 47 1 0.000000160 -0.000001090 -0.000000971 48 1 -0.000000348 0.000003169 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 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 0.000000039 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 8.64D-12 DEPred=-2.34D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.58176814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46045 0.53955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -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 0.000309 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.228428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699180 2.560510 2 9 0 -3.564200 -1.141149 1.726112 3 9 0 -6.997823 -1.095862 -1.446834 4 8 0 -0.865137 0.299116 -1.248615 5 7 0 -2.138693 2.031012 0.744913 6 7 0 1.551834 -1.018682 0.226073 7 7 0 -1.836914 2.740401 -0.362812 8 7 0 -3.519371 3.728113 0.763317 9 7 0 8.662045 0.908749 -1.677668 10 6 0 -1.555352 -0.206450 -0.134778 11 6 0 -0.883253 -1.559368 0.254225 12 6 0 -1.436228 0.798078 1.034086 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800255 -2.502898 -0.946780 15 6 0 0.480490 -1.380390 0.864377 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507677 -0.230935 -1.770223 18 6 0 2.651608 -0.963619 1.052154 19 6 0 -5.296486 -1.126424 0.164175 20 6 0 -4.838469 -0.441984 -2.116407 21 6 0 -3.143260 2.630357 1.400135 22 6 0 2.402605 -1.301801 2.359313 23 6 0 -5.711749 -0.886721 -1.136795 24 6 0 3.948695 -0.565168 0.487648 25 6 0 -2.694774 3.745802 -0.308700 26 6 0 5.110001 -0.509783 1.272893 27 6 0 4.036734 -0.229577 -0.871139 28 6 0 6.322519 -0.131771 0.722084 29 6 0 5.244379 0.149922 -1.433832 30 6 0 6.396704 0.200962 -0.638272 31 6 0 7.645476 0.591161 -1.211236 32 1 0 -1.524009 -2.012516 1.016867 33 1 0 -0.379413 1.029946 1.189502 34 1 0 -1.852710 0.390274 1.955068 35 1 0 -0.145842 -2.084441 -1.712898 36 1 0 -1.791224 -2.664018 -1.378809 37 1 0 -0.399236 -3.470715 -0.635002 38 1 0 -1.068413 1.252715 -1.303727 39 1 0 -2.801787 0.108836 -2.519675 40 1 0 -5.983361 -1.475486 0.925889 41 1 0 -5.196847 -0.267888 -3.124664 42 1 0 -3.555739 2.243176 2.321523 43 1 0 3.085089 -1.341494 3.196201 44 1 0 -2.716525 4.514519 -1.069086 45 1 0 5.073541 -0.764569 2.326804 46 1 0 3.139925 -0.270895 -1.478771 47 1 0 7.214240 -0.092747 1.338432 48 1 0 5.301358 0.407536 -2.486098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055901 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122986 4.815580 7 N 5.912188 4.734295 6.521273 2.772882 1.349577 8 N 7.136041 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855695 15.789339 9.556304 11.125840 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653910 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388114 5.657667 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937852 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124278 5.859806 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636042 11.128797 5.189853 6.622886 25 C 7.053712 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708949 12.423357 6.535640 7.699218 27 C 4.973003 8.083989 11.083471 4.944729 6.771838 28 C 6.072587 9.988701 13.530159 7.465368 8.733285 29 C 6.289889 9.446861 12.305432 6.114144 7.924341 30 C 6.761257 10.325269 13.481427 7.288106 8.838285 31 C 8.185532 11.716901 14.742041 8.515705 10.081154 32 H 2.767226 2.329096 6.072290 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393032 2.308003 6.344583 3.353684 2.058709 35 H 4.383504 4.939814 6.928039 2.532644 5.191266 36 H 4.786753 3.886272 5.438053 3.107209 5.164711 37 H 3.830549 4.584619 7.059770 3.847754 5.932864 38 H 5.192009 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843707 3.436313 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103298 6.168653 6.683600 44 H 7.988057 6.365396 7.067432 4.607547 3.129264 45 H 4.428414 8.666789 12.651796 7.013056 7.895187 46 H 4.905288 7.481572 10.171309 4.051964 6.173115 47 H 6.770904 10.836245 14.517117 8.492509 9.609369 48 H 7.114109 9.936763 12.434232 6.290372 8.272210 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966908 2.252643 0.000000 9 N 7.608832 10.738340 12.739471 0.000000 10 C 3.231801 2.969042 4.488288 10.393238 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589152 2.425797 3.605261 10.456624 1.545803 13 C 4.670001 3.409157 4.386775 11.831907 1.533403 14 C 3.018411 5.376603 7.010243 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661409 12.931011 2.574527 17 C 5.495852 3.687966 4.700322 12.223322 2.546930 18 C 1.376571 5.989051 7.757368 6.861708 4.436286 19 C 6.849446 5.215236 5.204194 14.225853 3.864169 20 C 6.830503 4.712961 5.236653 13.575009 3.842030 21 C 6.061172 2.196960 1.323656 12.320797 3.595119 22 C 2.314018 6.459326 7.932026 7.769449 4.804759 23 C 7.391513 5.363712 5.451022 14.495593 4.329254 24 C 2.453373 6.717391 8.618600 5.392281 5.550732 25 C 6.404683 1.322755 1.352588 11.785597 4.116895 26 C 3.743709 7.842120 9.627330 4.830638 6.819126 27 C 2.828655 6.601433 8.685015 4.831126 5.640407 28 C 4.877713 8.717954 10.571812 3.509255 7.924686 29 C 4.213764 7.615930 9.717728 3.509376 6.931875 30 C 5.070246 8.620737 10.617617 2.590961 7.978389 31 C 6.464513 9.759856 11.764062 1.162684 9.297860 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975699 2.731235 4.161859 9.485954 2.159913 34 H 4.070073 3.300896 3.916529 11.136681 2.193617 35 H 2.788827 5.287869 7.162271 9.302650 2.829140 36 H 4.056946 5.499281 6.959493 11.051009 2.764578 37 H 3.249706 6.381142 7.969546 10.117988 3.498893 38 H 3.790148 1.920710 4.050612 9.743714 1.932024 39 H 5.269197 3.536690 4.938839 11.522512 2.709380 40 H 7.581396 6.052063 5.759784 15.064893 4.726809 41 H 7.572042 5.288362 5.822228 13.983818 4.712078 42 H 6.412326 3.226026 2.152757 12.924724 4.004451 43 H 3.358086 7.318098 8.674026 7.740842 5.823868 44 H 7.107224 2.102387 2.149581 11.951728 4.950637 45 H 4.108536 8.202027 9.821753 5.631443 7.093174 46 H 2.446980 5.923023 8.084878 5.650215 4.884271 47 H 5.844445 9.635577 11.407898 3.492276 8.893201 48 H 4.842406 7.804200 9.969463 3.492706 7.274624 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451327 5.905976 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581615 7.045900 5.325871 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679868 8.326091 6.620466 4.728341 27 C 5.219296 5.885514 7.081142 5.345107 4.121075 28 C 7.360711 7.820494 9.434410 7.690336 5.975668 29 C 6.581723 7.151310 8.351145 6.619084 5.506202 30 C 7.542750 8.031697 9.450560 7.694300 6.305570 31 C 8.916926 9.357438 10.751300 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870214 3.920041 6.387465 5.616463 43 H 4.944738 5.449296 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818364 8.580514 6.945475 4.859429 46 H 4.566114 5.329008 6.253295 4.559591 3.714016 47 H 8.300353 8.701539 10.409951 8.675434 6.872127 48 H 7.044678 7.611785 8.613078 6.933239 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286136 6.827756 4.503041 4.967805 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797895 1.469647 9.267848 9.165726 25 C 4.878312 4.314081 7.253577 5.543563 5.039919 26 C 9.117097 9.143450 2.509658 10.483532 10.510186 27 C 8.136417 7.597795 2.481219 9.433196 8.964655 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457609 8.766795 3.760660 10.737435 10.123245 30 C 10.474950 9.978207 4.270776 11.795616 11.350215 31 C 11.821739 11.197372 5.699034 13.127689 12.559284 32 H 2.736695 3.857050 4.305486 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167405 5.117062 35 H 4.547004 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842301 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781832 7.101126 4.363319 5.343286 43 H 7.573202 8.328462 2.219827 8.915730 9.582052 44 H 5.764072 4.861775 7.957796 6.324348 5.492400 45 H 9.227910 9.524059 2.744105 10.599309 10.867113 46 H 7.388463 6.654108 2.669064 8.637374 8.005662 47 H 11.240172 11.164333 4.653813 12.608157 12.542953 48 H 9.807965 8.861107 4.628225 11.031376 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831975 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959542 0.000000 26 C 8.831364 3.022845 11.093194 1.402964 9.029172 27 C 8.055447 3.775694 9.774218 1.402382 7.837932 28 C 9.883829 4.406270 12.200369 2.424425 9.869633 29 C 9.194369 4.956927 11.009069 2.425332 8.787857 30 C 10.053257 5.215039 12.167424 2.801321 9.763681 31 C 11.286028 6.619654 13.438941 4.229598 10.848369 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665780 3.870579 34 H 2.644133 4.597199 5.107104 6.059908 4.134403 35 H 6.395687 4.867239 5.722390 4.890381 6.516176 36 H 6.130330 5.780778 4.311366 6.390266 6.561046 37 H 6.992462 4.639011 5.928880 5.348556 7.579847 38 H 3.676106 5.656093 5.115235 5.628951 3.138568 39 H 4.673284 7.271872 3.372147 7.420733 4.257626 40 H 5.014880 8.509365 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837586 5.504518 42 H 1.081204 6.933265 5.138540 8.219880 3.149161 43 H 7.602222 1.080621 9.816621 2.946991 8.460008 44 H 3.135160 8.472839 6.176516 8.523602 1.081474 45 H 8.938684 2.724624 11.328457 2.165072 9.361413 46 H 7.495584 4.041942 8.879658 2.146511 7.179598 47 H 10.709664 5.065159 13.184776 3.407462 10.753421 48 H 9.557997 5.899373 11.170687 3.408667 8.934383 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701875 5.033388 6.817915 6.267644 7.067088 34 H 7.053708 6.561799 8.284151 7.868360 8.649513 35 H 6.246469 4.652206 7.182044 5.841638 7.013045 36 H 7.700594 6.336349 8.755504 7.577664 8.706243 37 H 6.539026 5.498960 7.627072 6.752594 7.724378 38 H 6.922294 5.333558 7.787592 6.409713 7.568156 39 H 8.795603 7.042554 9.686065 8.119207 9.389377 40 H 11.140721 10.255920 12.380702 11.587596 12.590595 41 H 11.208395 9.504676 12.145443 10.585494 11.866439 42 H 9.152784 8.599607 10.284871 9.794207 10.582162 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590775 8.255431 10.319913 9.086184 10.091745 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387784 3.255223 0.000000 34 H 10.014059 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263554 4.742530 0.000000 36 H 9.983765 2.497023 4.715380 4.521860 1.776177 37 H 9.030408 2.473889 4.856455 4.871169 1.774211 38 H 8.739455 4.031682 2.596254 3.461022 3.486427 39 H 10.539922 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435111 41 H 13.012472 5.803941 6.595761 6.117198 5.550279 42 H 11.860724 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653315 5.377852 5.923694 44 H 11.080795 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841124 5.852218 7.031700 6.730767 46 H 4.595074 5.568998 4.604086 6.095474 3.760323 47 H 2.674790 8.952425 7.677642 9.100721 8.212689 48 H 2.674674 8.044442 6.794747 8.420507 6.039849 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655060 43 H 6.816027 5.599306 6.650628 8.332467 9.349281 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028977 6.785780 7.414431 9.288272 11.167947 46 H 5.482085 4.845251 4.479078 6.044139 9.511455 47 H 9.751574 8.559797 8.797363 10.735288 13.276250 48 H 7.808024 7.138918 6.533476 8.108718 11.938689 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473606 7.597073 0.000000 44 H 5.766179 4.166474 9.281395 0.000000 45 H 11.638130 9.138438 2.245581 10.004298 0.000000 46 H 8.497690 8.099056 4.796306 7.574037 4.297090 47 H 13.190336 11.064152 4.696867 11.209064 2.451696 48 H 10.539273 10.243581 6.345035 9.119302 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632731291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3134 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000415 -0.000002901 -0.000002003 2 9 0.000000289 -0.000002218 -0.000000767 3 9 -0.000000137 0.000001186 -0.000000232 4 8 -0.000000184 0.000001343 0.000000565 5 7 0.000000003 -0.000001081 0.000002729 6 7 -0.000000028 -0.000000198 -0.000001240 7 7 -0.000000228 0.000000317 0.000003471 8 7 -0.000000086 -0.000001125 0.000004778 9 7 -0.000000269 0.000002456 0.000000009 10 6 0.000000010 0.000000013 0.000000070 11 6 0.000000177 -0.000000358 -0.000001509 12 6 0.000000098 -0.000001325 0.000001218 13 6 -0.000000059 0.000000324 -0.000000002 14 6 0.000000040 0.000001019 -0.000002655 15 6 0.000000205 -0.000000982 -0.000001561 16 6 0.000000143 -0.000000804 -0.000000363 17 6 -0.000000221 0.000001786 0.000000301 18 6 0.000000229 -0.000001055 -0.000001377 19 6 0.000000102 -0.000000553 -0.000000470 20 6 -0.000000247 0.000002099 0.000000219 21 6 -0.000000029 -0.000001752 0.000003516 22 6 0.000000386 -0.000002579 -0.000001634 23 6 -0.000000107 0.000000911 -0.000000167 24 6 0.000000115 -0.000000317 -0.000001068 25 6 -0.000000351 0.000000174 0.000004810 26 6 0.000000246 -0.000001140 -0.000001129 27 6 -0.000000093 0.000001235 -0.000000709 28 6 0.000000101 -0.000000424 -0.000000904 29 6 -0.000000167 0.000001951 -0.000000394 30 6 -0.000000085 0.000001129 -0.000000507 31 6 -0.000000275 0.000001836 -0.000000186 32 1 0.000000263 -0.000001274 -0.000002009 33 1 0.000000078 -0.000001401 0.000001338 34 1 0.000000225 -0.000002376 0.000000795 35 1 -0.000000101 0.000001925 -0.000002260 36 1 -0.000000015 0.000001440 -0.000002714 37 1 0.000000134 0.000000682 -0.000003820 38 1 -0.000000259 0.000001403 0.000001686 39 1 -0.000000339 0.000002689 0.000000598 40 1 0.000000209 -0.000001470 -0.000000794 41 1 -0.000000398 0.000003225 0.000000482 42 1 0.000000151 -0.000002929 0.000003171 43 1 0.000000532 -0.000003481 -0.000001813 44 1 -0.000000427 0.000001013 0.000005643 45 1 0.000000341 -0.000002357 -0.000001432 46 1 -0.000000191 0.000001868 -0.000000622 47 1 0.000000166 -0.000001086 -0.000000944 48 1 -0.000000362 0.000003160 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000018 Search for a local minimum. Step number 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= 1.86D-11 DEPred=-2.23D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.07453662D-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: 0.68907 0.31093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 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D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.967822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699180 2.560507 2 9 0 -3.564200 -1.141154 1.726110 3 9 0 -6.997823 -1.095860 -1.446836 4 8 0 -0.865138 0.299120 -1.248614 5 7 0 -2.138695 2.031010 0.744919 6 7 0 1.551834 -1.018681 0.226071 7 7 0 -1.836917 2.740403 -0.362805 8 7 0 -3.519373 3.728111 0.763328 9 7 0 8.662049 0.908740 -1.677668 10 6 0 -1.555353 -0.206449 -0.134777 11 6 0 -0.883252 -1.559368 0.254222 12 6 0 -1.436229 0.798076 1.034088 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800255 -2.502894 -0.946785 15 6 0 0.480490 -1.380390 0.864374 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507677 -0.230931 -1.770222 18 6 0 2.651609 -0.963618 1.052152 19 6 0 -5.296486 -1.126425 0.164173 20 6 0 -4.838470 -0.441979 -2.116408 21 6 0 -3.143262 2.630354 1.400143 22 6 0 2.402605 -1.301801 2.359311 23 6 0 -5.711749 -0.886719 -1.136796 24 6 0 3.948695 -0.565168 0.487646 25 6 0 -2.694777 3.745803 -0.308690 26 6 0 5.109996 -0.509760 1.272897 27 6 0 4.036740 -0.229600 -0.871146 28 6 0 6.322516 -0.131750 0.722088 29 6 0 5.244386 0.149896 -1.433839 30 6 0 6.396706 0.200958 -0.638273 31 6 0 7.645479 0.591154 -1.211237 32 1 0 -1.524009 -2.012517 1.016863 33 1 0 -0.379415 1.029945 1.189506 34 1 0 -1.852711 0.390270 1.955070 35 1 0 -0.145842 -2.084435 -1.712903 36 1 0 -1.791223 -2.664015 -1.378815 37 1 0 -0.399235 -3.470712 -0.635009 38 1 0 -1.068414 1.252719 -1.303723 39 1 0 -2.801787 0.108843 -2.519674 40 1 0 -5.983361 -1.475490 0.925886 41 1 0 -5.196847 -0.267880 -3.124664 42 1 0 -3.555740 2.243171 2.321530 43 1 0 3.085089 -1.341495 3.196199 44 1 0 -2.716528 4.514522 -1.069074 45 1 0 5.073532 -0.764526 2.326813 46 1 0 3.139935 -0.270935 -1.478782 47 1 0 7.214232 -0.092709 1.338441 48 1 0 5.301370 0.407492 -2.486109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055898 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122987 4.815582 7 N 5.912185 4.734296 6.521272 2.772882 1.349577 8 N 7.136038 4.963739 6.344693 4.780257 2.187867 9 N 9.345860 12.855697 15.789342 9.556308 11.125848 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653907 2.961042 6.377563 2.405376 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906573 14 C 3.918421 4.078982 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657667 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937849 3.808900 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124277 5.859804 23 C 7.489974 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636043 11.128797 5.189854 6.622888 25 C 7.053709 5.364574 6.576723 4.013808 2.088021 26 C 4.698070 8.708946 12.423355 6.535635 7.699208 27 C 4.973003 8.083995 11.083475 4.944738 6.771856 28 C 6.072587 9.988699 13.530158 7.465365 8.733278 29 C 6.289890 9.446866 12.305437 6.114153 7.924359 30 C 6.761257 10.325271 13.481429 7.288109 8.838291 31 C 8.185532 11.716903 14.742043 8.515708 10.081160 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256690 3.891590 7.434560 2.591227 2.072404 34 H 3.393029 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939814 6.928039 2.532644 5.191266 36 H 4.786754 3.886272 5.438053 3.107210 5.164711 37 H 3.830551 4.584619 7.059770 3.847754 5.932864 38 H 5.192007 4.597767 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843704 3.436314 6.098987 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168652 6.683598 44 H 7.988054 6.365397 7.067431 4.607548 3.129264 45 H 4.428414 8.666782 12.651791 7.013047 7.895165 46 H 4.905289 7.481581 10.171316 4.051981 6.173146 47 H 6.770903 10.836241 14.517114 8.492503 9.609355 48 H 7.114109 9.936771 12.434239 6.290386 8.272237 6 7 8 9 10 6 N 0.000000 7 N 5.095205 0.000000 8 N 6.966909 2.252643 0.000000 9 N 7.608833 10.738349 12.739481 0.000000 10 C 3.231802 2.969042 4.488288 10.393241 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589153 2.425797 3.605261 10.456629 1.545803 13 C 4.670001 3.409157 4.386776 11.831910 1.533403 14 C 3.018410 5.376604 7.010244 10.085070 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296380 4.661410 12.931014 2.574526 17 C 5.495852 3.687965 4.700322 12.223324 2.546930 18 C 1.376571 5.989051 7.757368 6.861708 4.436286 19 C 6.849447 5.215235 5.204194 14.225856 3.864169 20 C 6.830503 4.712960 5.236654 13.575012 3.842030 21 C 6.061174 2.196960 1.323656 12.320805 3.595120 22 C 2.314019 6.459324 7.932024 7.769448 4.804758 23 C 7.391513 5.363711 5.451022 14.495596 4.329254 24 C 2.453373 6.717393 8.618602 5.392281 5.550733 25 C 6.404684 1.322755 1.352588 11.785607 4.116895 26 C 3.743710 7.842110 9.627317 4.830638 6.819122 27 C 2.828656 6.601453 8.685035 4.831126 5.640415 28 C 4.877713 8.717947 10.571803 3.509255 7.924683 29 C 4.213765 7.615950 9.717749 3.509376 6.931882 30 C 5.070246 8.620743 10.617623 2.590961 7.978391 31 C 6.464514 9.759864 11.764070 1.162684 9.297862 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975701 2.731235 4.161859 9.485960 2.159913 34 H 4.070075 3.300896 3.916529 11.136686 2.193617 35 H 2.788826 5.287869 7.162271 9.302649 2.829140 36 H 4.056946 5.499281 6.959494 11.051008 2.764578 37 H 3.249705 6.381142 7.969546 10.117984 3.498893 38 H 3.790149 1.920710 4.050613 9.743720 1.932024 39 H 5.269198 3.536689 4.938839 11.522515 2.709380 40 H 7.581396 6.052063 5.759785 15.064895 4.726809 41 H 7.572042 5.288361 5.822228 13.983821 4.712078 42 H 6.412328 3.226026 2.152757 12.924731 4.004452 43 H 3.358086 7.318097 8.674024 7.740841 5.823868 44 H 7.107225 2.102387 2.149581 11.951739 4.950637 45 H 4.108536 8.202004 9.821726 5.631443 7.093165 46 H 2.446981 5.923058 8.084913 5.650215 4.884285 47 H 5.844446 9.635562 11.407879 3.492276 8.893195 48 H 4.842407 7.804232 9.969496 3.492706 7.274636 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486719 17 C 3.570816 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451327 5.905976 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824795 20 C 4.744701 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581617 7.045901 5.325871 3.582591 25 C 5.634122 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679860 8.326088 6.620471 4.728341 27 C 5.219297 5.885528 7.081148 5.345101 4.121075 28 C 7.360712 7.820489 9.434408 7.690339 5.975668 29 C 6.581724 7.151324 8.351151 6.619079 5.506202 30 C 7.542751 8.031701 9.450562 7.694299 6.305570 31 C 8.916926 9.357443 10.751302 8.998527 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616463 43 H 4.944738 5.449294 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356940 6.818347 8.580507 6.945483 4.859429 46 H 4.566115 5.329032 6.253306 4.559579 3.714017 47 H 8.300353 8.701529 10.409946 8.675439 6.872128 48 H 7.044679 7.611806 8.613088 6.933230 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286136 6.827756 4.503042 4.967805 22 C 6.654631 7.289118 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797896 1.469648 9.267849 9.165727 25 C 4.878312 4.314081 7.253577 5.543563 5.039918 26 C 9.117095 9.143447 2.509658 10.483530 10.510183 27 C 8.136422 7.597801 2.481219 9.433201 8.964660 28 C 10.316845 10.141703 3.778426 11.674838 11.520455 29 C 9.457615 8.766801 3.760660 10.737440 10.123251 30 C 10.474952 9.978209 4.270776 11.795618 11.350217 31 C 11.821742 11.197374 5.699034 13.127692 12.559287 32 H 2.736695 3.857050 4.305486 3.967848 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842812 37 H 4.526213 4.631124 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101126 4.363320 5.343287 43 H 7.573202 8.328461 2.219827 8.915730 9.582051 44 H 5.764072 4.861775 7.957796 6.324347 5.492399 45 H 9.227904 9.524053 2.744105 10.599304 10.867107 46 H 7.388473 6.654119 2.669064 8.637382 8.005671 47 H 11.240168 11.164329 4.653813 12.608153 12.542950 48 H 9.807973 8.861117 4.628225 11.031384 10.182074 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831977 2.536957 9.801347 0.000000 25 C 2.089372 7.653746 5.590004 7.959544 0.000000 26 C 8.831352 3.022844 11.093191 1.402964 9.029159 27 C 8.055466 3.775694 9.774223 1.402382 7.837953 28 C 9.883821 4.406270 12.200367 2.424425 9.869624 29 C 9.194388 4.956927 11.009074 2.425332 8.787879 30 C 10.053263 5.215039 12.167426 2.801321 9.763688 31 C 11.286035 6.619654 13.438944 4.229598 10.848378 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813806 6.125282 4.665782 3.870578 34 H 2.644133 4.597198 5.107104 6.059910 4.134403 35 H 6.395687 4.867240 5.722390 4.890381 6.516177 36 H 6.130331 5.780779 4.311366 6.390266 6.561047 37 H 6.992463 4.639012 5.928880 5.348555 7.579847 38 H 3.676107 5.656091 5.115234 5.628952 3.138568 39 H 4.673284 7.271871 3.372147 7.420733 4.257625 40 H 5.014881 8.509365 2.162193 9.983310 6.292921 41 H 5.752464 9.428396 2.144692 9.837587 5.504517 42 H 1.081204 6.933263 5.138541 8.219881 3.149161 43 H 7.602221 1.080621 9.816621 2.946991 8.460006 44 H 3.135160 8.472837 6.176516 8.523604 1.081474 45 H 8.938659 2.724623 11.328452 2.165072 9.361387 46 H 7.495616 4.041943 8.879666 2.146511 7.179635 47 H 10.709648 5.065158 13.184773 3.407462 10.753403 48 H 9.558027 5.899373 11.170694 3.408667 8.934418 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701866 5.033405 6.817909 6.267660 7.067093 34 H 7.053702 6.561812 8.284146 7.868372 8.649517 35 H 6.246474 4.652200 7.182048 5.841633 7.013044 36 H 7.700598 6.336344 8.755507 7.577659 8.706242 37 H 6.539034 5.498949 7.627077 6.752584 7.724376 38 H 6.922287 5.333573 7.787587 6.409727 7.568160 39 H 8.795600 7.042560 9.686063 8.119214 9.389379 40 H 11.140719 10.255924 12.380701 11.587600 12.590596 41 H 11.208393 9.504680 12.145442 10.585499 11.866441 42 H 9.152773 8.599625 10.284863 9.794224 10.582167 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590762 8.255453 10.319904 9.086208 10.091752 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387790 3.255223 0.000000 34 H 10.014064 2.600320 1.779291 0.000000 35 H 8.253189 3.058780 4.263554 4.742530 0.000000 36 H 9.983765 2.497023 4.715380 4.521860 1.776177 37 H 9.030405 2.473890 4.856455 4.871169 1.774211 38 H 8.739460 4.031682 2.596255 3.461022 3.486427 39 H 10.539925 4.317405 4.524857 4.582934 3.537711 40 H 13.949322 4.492493 6.144177 4.647854 6.435110 41 H 13.012474 5.803942 6.595761 6.117197 5.550279 42 H 11.860730 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653314 5.377851 5.923695 44 H 11.080804 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852198 7.031685 6.730775 46 H 4.595074 5.568997 4.604115 6.095494 3.760310 47 H 2.674790 8.952426 7.677630 9.100712 8.212695 48 H 2.674674 8.044442 6.794770 8.420525 6.039840 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705044 2.406569 0.000000 40 H 4.929326 6.131865 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344254 4.655062 43 H 6.816027 5.599307 6.650627 8.332467 9.349281 44 H 7.244551 8.325997 3.662062 4.639129 7.108608 45 H 8.028984 6.785795 7.414417 9.288265 11.167942 46 H 5.482075 4.845230 4.479104 6.044151 9.511462 47 H 9.751580 8.559806 8.797354 10.735284 13.276247 48 H 7.808016 7.138902 6.533498 8.108728 11.938696 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281393 0.000000 45 H 11.638125 9.138414 2.245580 10.004271 0.000000 46 H 8.497698 8.099085 4.796307 7.574075 4.297090 47 H 13.190333 11.064136 4.696866 11.209045 2.451696 48 H 10.539281 10.243608 6.345035 9.119340 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631498546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3549. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1443 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3134 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000445 -0.000002911 -0.000001924 2 9 0.000000295 -0.000002223 -0.000000743 3 9 -0.000000123 0.000001186 -0.000000227 4 8 -0.000000171 0.000001362 0.000000571 5 7 -0.000000031 -0.000001002 0.000002702 6 7 0.000000122 -0.000000169 -0.000001272 7 7 -0.000000241 0.000000277 0.000003489 8 7 -0.000000129 -0.000001120 0.000004821 9 7 -0.000000315 0.000002452 0.000000029 10 6 -0.000000023 0.000000038 0.000000058 11 6 0.000000138 -0.000000361 -0.000001567 12 6 0.000000079 -0.000001286 0.000001210 13 6 -0.000000045 0.000000323 -0.000000001 14 6 0.000000029 0.000001015 -0.000002653 15 6 0.000000208 -0.000000990 -0.000001520 16 6 0.000000116 -0.000000806 -0.000000391 17 6 -0.000000226 0.000001781 0.000000296 18 6 0.000000204 -0.000001058 -0.000001340 19 6 0.000000088 -0.000000545 -0.000000492 20 6 -0.000000254 0.000002090 0.000000238 21 6 0.000000004 -0.000001837 0.000003551 22 6 0.000000389 -0.000002564 -0.000001721 23 6 -0.000000093 0.000000915 -0.000000154 24 6 0.000000089 -0.000000327 -0.000001053 25 6 -0.000000282 0.000000154 0.000004760 26 6 0.000000161 -0.000001169 -0.000001149 27 6 -0.000000127 0.000001232 -0.000000644 28 6 0.000000087 -0.000000477 -0.000000785 29 6 -0.000000285 0.000001969 -0.000000456 30 6 -0.000000155 0.000001104 -0.000000473 31 6 -0.000000025 0.000001910 -0.000000300 32 1 0.000000257 -0.000001284 -0.000001996 33 1 0.000000092 -0.000001411 0.000001341 34 1 0.000000227 -0.000002383 0.000000803 35 1 -0.000000094 0.000001931 -0.000002260 36 1 -0.000000017 0.000001443 -0.000002709 37 1 0.000000137 0.000000677 -0.000003813 38 1 -0.000000252 0.000001401 0.000001682 39 1 -0.000000344 0.000002680 0.000000601 40 1 0.000000210 -0.000001464 -0.000000798 41 1 -0.000000395 0.000003222 0.000000485 42 1 0.000000155 -0.000002914 0.000003155 43 1 0.000000495 -0.000003482 -0.000001840 44 1 -0.000000432 0.000001027 0.000005634 45 1 0.000000358 -0.000002381 -0.000001448 46 1 -0.000000179 0.000001892 -0.000000613 47 1 0.000000200 -0.000001106 -0.000000949 48 1 -0.000000349 0.000003193 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000028 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -5.46D-12 DEPred=-2.97D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.86337398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27254 0.72746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91967 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 -0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 0.00000 -0.00000 1.92677 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0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-6.518734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699182 2.560509 2 9 0 -3.564200 -1.141151 1.726111 3 9 0 -6.997824 -1.095860 -1.446834 4 8 0 -0.865137 0.299116 -1.248615 5 7 0 -2.138692 2.031011 0.744914 6 7 0 1.551833 -1.018682 0.226073 7 7 0 -1.836914 2.740401 -0.362810 8 7 0 -3.519370 3.728113 0.763319 9 7 0 8.662045 0.908749 -1.677668 10 6 0 -1.555352 -0.206451 -0.134777 11 6 0 -0.883253 -1.559369 0.254225 12 6 0 -1.436228 0.798077 1.034086 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800256 -2.502898 -0.946781 15 6 0 0.480490 -1.380391 0.864376 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507677 -0.230934 -1.770222 18 6 0 2.651608 -0.963619 1.052154 19 6 0 -5.296486 -1.126424 0.164175 20 6 0 -4.838469 -0.441982 -2.116407 21 6 0 -3.143259 2.630356 1.400137 22 6 0 2.402605 -1.301803 2.359312 23 6 0 -5.711749 -0.886720 -1.136795 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694773 3.745802 -0.308698 26 6 0 5.109999 -0.509776 1.272894 27 6 0 4.036735 -0.229583 -0.871141 28 6 0 6.322518 -0.131764 0.722085 29 6 0 5.244380 0.149916 -1.433834 30 6 0 6.396703 0.200963 -0.638272 31 6 0 7.645476 0.591161 -1.211237 32 1 0 -1.524010 -2.012517 1.016866 33 1 0 -0.379413 1.029945 1.189503 34 1 0 -1.852710 0.390273 1.955069 35 1 0 -0.145843 -2.084441 -1.712899 36 1 0 -1.791224 -2.664018 -1.378810 37 1 0 -0.399237 -3.470715 -0.635003 38 1 0 -1.068412 1.252715 -1.303726 39 1 0 -2.801787 0.108838 -2.519675 40 1 0 -5.983361 -1.475486 0.925888 41 1 0 -5.196847 -0.267885 -3.124664 42 1 0 -3.555739 2.243176 2.321524 43 1 0 3.085089 -1.341496 3.196201 44 1 0 -2.716523 4.514520 -1.069084 45 1 0 5.073538 -0.764558 2.326806 46 1 0 3.139927 -0.270906 -1.478774 47 1 0 7.214237 -0.092735 1.338434 48 1 0 5.301360 0.407525 -2.486100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055901 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122986 4.815579 7 N 5.912188 4.734296 6.521273 2.772882 1.349577 8 N 7.136041 4.963739 6.344693 4.780256 2.187867 9 N 9.345860 12.855694 15.789339 9.556304 11.125839 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653910 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078982 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657666 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937852 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124277 5.859805 23 C 7.489974 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636042 11.128796 5.189852 6.622885 25 C 7.053711 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708948 12.423356 6.535638 7.699214 27 C 4.973003 8.083990 11.083471 4.944730 6.771840 28 C 6.072587 9.988700 13.530158 7.465366 8.733281 29 C 6.289889 9.446862 12.305433 6.114145 7.924344 30 C 6.761257 10.325269 13.481427 7.288105 8.838284 31 C 8.185532 11.716901 14.742041 8.515704 10.081153 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393032 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939814 6.928039 2.532644 5.191266 36 H 4.786753 3.886272 5.438053 3.107210 5.164711 37 H 3.830549 4.584619 7.059770 3.847754 5.932864 38 H 5.192009 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441586 42 H 5.843707 3.436314 6.098986 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168653 6.683600 44 H 7.988057 6.365397 7.067432 4.607547 3.129264 45 H 4.428414 8.666787 12.651794 7.013053 7.895180 46 H 4.905288 7.481573 10.171310 4.051967 6.173122 47 H 6.770904 10.836244 14.517115 8.492506 9.609363 48 H 7.114109 9.936764 12.434233 6.290374 8.272215 6 7 8 9 10 6 N 0.000000 7 N 5.095203 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608832 10.738339 12.739470 0.000000 10 C 3.231800 2.969042 4.488288 10.393237 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589152 2.425797 3.605261 10.456623 1.545803 13 C 4.670001 3.409157 4.386776 11.831907 1.533403 14 C 3.018411 5.376603 7.010244 10.085071 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296380 4.661410 12.931011 2.574527 17 C 5.495852 3.687966 4.700322 12.223321 2.546930 18 C 1.376571 5.989050 7.757367 6.861708 4.436285 19 C 6.849446 5.215236 5.204194 14.225853 3.864169 20 C 6.830502 4.712961 5.236654 13.575008 3.842030 21 C 6.061172 2.196960 1.323656 12.320796 3.595120 22 C 2.314019 6.459325 7.932026 7.769449 4.804759 23 C 7.391512 5.363712 5.451022 14.495593 4.329254 24 C 2.453373 6.717390 8.618598 5.392281 5.550732 25 C 6.404682 1.322755 1.352588 11.785595 4.116895 26 C 3.743710 7.842115 9.627324 4.830638 6.819124 27 C 2.828655 6.601436 8.685018 4.831126 5.640408 28 C 4.877713 8.717950 10.571807 3.509255 7.924684 29 C 4.213765 7.615932 9.717730 3.509376 6.931876 30 C 5.070246 8.620735 10.617615 2.590961 7.978388 31 C 6.464513 9.759855 11.764060 1.162684 9.297859 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731235 4.161859 9.485954 2.159913 34 H 4.070073 3.300896 3.916529 11.136681 2.193617 35 H 2.788827 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959493 11.051010 2.764578 37 H 3.249707 6.381142 7.969546 10.117988 3.498893 38 H 3.790147 1.920710 4.050612 9.743713 1.932024 39 H 5.269197 3.536689 4.938839 11.522511 2.709380 40 H 7.581396 6.052063 5.759785 15.064893 4.726809 41 H 7.572042 5.288362 5.822228 13.983817 4.712078 42 H 6.412326 3.226026 2.152757 12.924723 4.004451 43 H 3.358086 7.318098 8.674026 7.740842 5.823868 44 H 7.107223 2.102387 2.149581 11.951726 4.950637 45 H 4.108536 8.202019 9.821744 5.631443 7.093171 46 H 2.446980 5.923030 8.084885 5.650215 4.884273 47 H 5.844445 9.635570 11.407890 3.492276 8.893198 48 H 4.842406 7.804205 9.969468 3.492706 7.274626 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581615 7.045900 5.325872 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679865 8.326089 6.620468 4.728341 27 C 5.219296 5.885516 7.081142 5.345106 4.121075 28 C 7.360711 7.820491 9.434408 7.690337 5.975668 29 C 6.581723 7.151312 8.351145 6.619083 5.506202 30 C 7.542750 8.031696 9.450560 7.694300 6.305570 31 C 8.916926 9.357437 10.751299 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920042 6.387465 5.616463 43 H 4.944738 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818358 8.580512 6.945477 4.859429 46 H 4.566114 5.329013 6.253297 4.559588 3.714016 47 H 8.300353 8.701535 10.409949 8.675436 6.872128 48 H 7.044678 7.611789 8.613080 6.933237 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286136 6.827756 4.503041 4.967805 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918061 7.797895 1.469648 9.267848 9.165726 25 C 4.878312 4.314081 7.253575 5.543564 5.039919 26 C 9.117096 9.143448 2.509658 10.483532 10.510185 27 C 8.136418 7.597796 2.481219 9.433197 8.964656 28 C 10.316846 10.141704 3.778426 11.674838 11.520456 29 C 9.457610 8.766796 3.760660 10.737436 10.123246 30 C 10.474950 9.978206 4.270776 11.795616 11.350214 31 C 11.821739 11.197371 5.699034 13.127689 12.559284 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988110 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631124 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781832 7.101126 4.363319 5.343286 43 H 7.573202 8.328462 2.219827 8.915730 9.582052 44 H 5.764072 4.861775 7.957794 6.324348 5.492400 45 H 9.227908 9.524057 2.744105 10.599308 10.867111 46 H 7.388465 6.654110 2.669064 8.637375 8.005664 47 H 11.240171 11.164331 4.653813 12.608155 12.542952 48 H 9.807966 8.861108 4.628225 11.031377 10.182066 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831974 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590004 7.959540 0.000000 26 C 8.831359 3.022845 11.093193 1.402964 9.029166 27 C 8.055450 3.775694 9.774218 1.402382 7.837935 28 C 9.883825 4.406270 12.200368 2.424425 9.869628 29 C 9.194372 4.956927 11.009070 2.425332 8.787859 30 C 10.053256 5.215039 12.167424 2.801321 9.763680 31 C 11.286027 6.619654 13.438941 4.229598 10.848367 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665780 3.870579 34 H 2.644134 4.597199 5.107104 6.059908 4.134403 35 H 6.395687 4.867239 5.722390 4.890381 6.516176 36 H 6.130330 5.780778 4.311367 6.390266 6.561047 37 H 6.992463 4.639011 5.928880 5.348556 7.579847 38 H 3.676107 5.656092 5.115235 5.628950 3.138568 39 H 4.673284 7.271872 3.372147 7.420732 4.257626 40 H 5.014881 8.509366 2.162193 9.983309 6.292921 41 H 5.752464 9.428396 2.144692 9.837586 5.504518 42 H 1.081204 6.933265 5.138541 8.219879 3.149161 43 H 7.602222 1.080621 9.816621 2.946991 8.460007 44 H 3.135160 8.472838 6.176516 8.523600 1.081474 45 H 8.938676 2.724623 11.328455 2.165072 9.361404 46 H 7.495591 4.041942 8.879659 2.146511 7.179605 47 H 10.709658 5.065159 13.184775 3.407462 10.753413 48 H 9.558002 5.899373 11.170688 3.408667 8.934389 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701871 5.033391 6.817912 6.267647 7.067088 34 H 7.053706 6.561802 8.284149 7.868362 8.649513 35 H 6.246471 4.652205 7.182045 5.841637 7.013045 36 H 7.700595 6.336348 8.755505 7.577663 8.706243 37 H 6.539029 5.498958 7.627074 6.752593 7.724379 38 H 6.922291 5.333560 7.787588 6.409715 7.568155 39 H 8.795602 7.042554 9.686063 8.119208 9.389376 40 H 11.140720 10.255921 12.380702 11.587596 12.590594 41 H 11.208394 9.504676 12.145442 10.585494 11.866439 42 H 9.152780 8.599610 10.284867 9.794209 10.582161 43 H 2.913953 4.322643 4.250370 5.322036 5.296144 44 H 9.590769 8.255434 10.319907 9.086187 10.091742 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387784 3.255223 0.000000 34 H 10.014059 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030409 2.473890 4.856455 4.871169 1.774211 38 H 8.739454 4.031682 2.596255 3.461022 3.486426 39 H 10.539921 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435110 41 H 13.012472 5.803942 6.595761 6.117197 5.550279 42 H 11.860723 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653315 5.377852 5.923694 44 H 11.080793 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852211 7.031695 6.730769 46 H 4.595074 5.568997 4.604092 6.095478 3.760320 47 H 2.674790 8.952425 7.677637 9.100718 8.212691 48 H 2.674674 8.044442 6.794751 8.420510 6.039847 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705044 2.406569 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655061 43 H 6.816027 5.599306 6.650627 8.332467 9.349282 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028979 6.785785 7.414426 9.288269 11.167946 46 H 5.482083 4.845246 4.479083 6.044141 9.511456 47 H 9.751576 8.559800 8.797359 10.735286 13.276249 48 H 7.808023 7.138915 6.533479 8.108719 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766178 4.166474 9.281394 0.000000 45 H 11.638128 9.138430 2.245581 10.004288 0.000000 46 H 8.497692 8.099062 4.796306 7.574044 4.297090 47 H 13.190334 11.064146 4.696867 11.209056 2.451696 48 H 10.539273 10.243586 6.345035 9.119308 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632914220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2458 920. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000448 -0.000002907 -0.000001929 2 9 0.000000294 -0.000002229 -0.000000738 3 9 -0.000000119 0.000001185 -0.000000227 4 8 -0.000000189 0.000001361 0.000000569 5 7 -0.000000023 -0.000001007 0.000002696 6 7 0.000000096 -0.000000179 -0.000001268 7 7 -0.000000228 0.000000259 0.000003490 8 7 -0.000000135 -0.000001115 0.000004822 9 7 -0.000000273 0.000002465 0.000000008 10 6 -0.000000011 0.000000035 0.000000059 11 6 0.000000133 -0.000000374 -0.000001558 12 6 0.000000076 -0.000001282 0.000001209 13 6 -0.000000040 0.000000332 -0.000000004 14 6 0.000000027 0.000001004 -0.000002647 15 6 0.000000202 -0.000000982 -0.000001527 16 6 0.000000114 -0.000000804 -0.000000400 17 6 -0.000000222 0.000001779 0.000000303 18 6 0.000000203 -0.000001050 -0.000001325 19 6 0.000000093 -0.000000547 -0.000000491 20 6 -0.000000256 0.000002091 0.000000241 21 6 0.000000005 -0.000001830 0.000003548 22 6 0.000000384 -0.000002575 -0.000001714 23 6 -0.000000093 0.000000917 -0.000000157 24 6 0.000000087 -0.000000330 -0.000001058 25 6 -0.000000298 0.000000162 0.000004775 26 6 0.000000196 -0.000001149 -0.000001148 27 6 -0.000000101 0.000001238 -0.000000691 28 6 0.000000104 -0.000000439 -0.000000890 29 6 -0.000000182 0.000001960 -0.000000400 30 6 -0.000000091 0.000001121 -0.000000507 31 6 -0.000000232 0.000001845 -0.000000203 32 1 0.000000259 -0.000001285 -0.000002002 33 1 0.000000088 -0.000001409 0.000001338 34 1 0.000000226 -0.000002383 0.000000805 35 1 -0.000000090 0.000001935 -0.000002265 36 1 -0.000000014 0.000001443 -0.000002708 37 1 0.000000136 0.000000681 -0.000003816 38 1 -0.000000255 0.000001402 0.000001682 39 1 -0.000000343 0.000002684 0.000000601 40 1 0.000000212 -0.000001466 -0.000000798 41 1 -0.000000396 0.000003224 0.000000486 42 1 0.000000158 -0.000002911 0.000003147 43 1 0.000000493 -0.000003485 -0.000001841 44 1 -0.000000431 0.000001026 0.000005637 45 1 0.000000350 -0.000002352 -0.000001427 46 1 -0.000000178 0.000001865 -0.000000611 47 1 0.000000171 -0.000001082 -0.000000944 48 1 -0.000000355 0.000003157 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 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= -5.82D-11 DEPred=-6.52D-12 R= 8.93D+00 Trust test= 8.93D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.03917143D-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: 0.74674 0.25326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 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-3.14156 D115 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.079293D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699186 2.560507 2 9 0 -3.564200 -1.141150 1.726112 3 9 0 -6.997825 -1.095859 -1.446832 4 8 0 -0.865138 0.299115 -1.248616 5 7 0 -2.138691 2.031011 0.744914 6 7 0 1.551833 -1.018682 0.226072 7 7 0 -1.836913 2.740400 -0.362811 8 7 0 -3.519367 3.728114 0.763321 9 7 0 8.662045 0.908753 -1.677665 10 6 0 -1.555352 -0.206451 -0.134778 11 6 0 -0.883253 -1.559370 0.254223 12 6 0 -1.436227 0.798076 1.034085 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800256 -2.502898 -0.946782 15 6 0 0.480490 -1.380392 0.864375 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507678 -0.230934 -1.770222 18 6 0 2.651608 -0.963621 1.052153 19 6 0 -5.296486 -1.126422 0.164176 20 6 0 -4.838471 -0.441982 -2.116406 21 6 0 -3.143257 2.630357 1.400138 22 6 0 2.402605 -1.301806 2.359311 23 6 0 -5.711750 -0.886719 -1.136793 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694772 3.745802 -0.308698 26 6 0 5.109997 -0.509773 1.272895 27 6 0 4.036736 -0.229586 -0.871142 28 6 0 6.322516 -0.131759 0.722087 29 6 0 5.244381 0.149913 -1.433834 30 6 0 6.396703 0.200964 -0.638271 31 6 0 7.645476 0.591164 -1.211235 32 1 0 -1.524010 -2.012517 1.016864 33 1 0 -0.379412 1.029944 1.189501 34 1 0 -1.852709 0.390272 1.955068 35 1 0 -0.145843 -2.084441 -1.712901 36 1 0 -1.791225 -2.664018 -1.378812 37 1 0 -0.399238 -3.470716 -0.635005 38 1 0 -1.068413 1.252715 -1.303727 39 1 0 -2.801788 0.108837 -2.519675 40 1 0 -5.983361 -1.475484 0.925890 41 1 0 -5.196849 -0.267885 -3.124662 42 1 0 -3.555735 2.243177 2.321526 43 1 0 3.085089 -1.341500 3.196199 44 1 0 -2.716522 4.514520 -1.069084 45 1 0 5.073536 -0.764551 2.326808 46 1 0 3.139929 -0.270912 -1.478775 47 1 0 7.214235 -0.092727 1.338437 48 1 0 5.301362 0.407520 -2.486101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055902 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122986 4.815578 7 N 5.912189 4.734295 6.521272 2.772882 1.349577 8 N 7.136042 4.963739 6.344695 4.780257 2.187867 9 N 9.345860 12.855693 15.789340 9.556304 11.125837 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653911 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906574 14 C 3.918420 4.078983 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388114 5.657665 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808900 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143826 5.124279 5.859805 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636041 11.128797 5.189853 6.622884 25 C 7.053713 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423356 6.535638 7.699210 27 C 4.973003 8.083990 11.083473 4.944732 6.771841 28 C 6.072587 9.988698 13.530158 7.465366 8.733277 29 C 6.289889 9.446862 12.305434 6.114146 7.924343 30 C 6.761257 10.325268 13.481428 7.288106 8.838282 31 C 8.185532 11.716899 14.742042 8.515705 10.081150 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256695 3.891590 7.434560 2.591227 2.072404 34 H 3.393032 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939815 6.928040 2.532644 5.191266 36 H 4.786752 3.886273 5.438054 3.107209 5.164711 37 H 3.830548 4.584620 7.059771 3.847754 5.932864 38 H 5.192010 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843708 3.436314 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168654 6.683600 44 H 7.988059 6.365396 7.067432 4.607547 3.129264 45 H 4.428414 8.666784 12.651793 7.013052 7.895174 46 H 4.905288 7.481574 10.171313 4.051970 6.173125 47 H 6.770904 10.836241 14.517115 8.492505 9.609358 48 H 7.114109 9.936765 12.434235 6.290376 8.272216 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608832 10.738337 12.739466 0.000000 10 C 3.231800 2.969042 4.488289 10.393237 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589150 2.425797 3.605261 10.456621 1.545803 13 C 4.670001 3.409157 4.386776 11.831907 1.533403 14 C 3.018411 5.376603 7.010244 10.085073 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296379 4.661410 12.931011 2.574527 17 C 5.495852 3.687966 4.700323 12.223322 2.546930 18 C 1.376571 5.989050 7.757366 6.861708 4.436285 19 C 6.849446 5.215235 5.204195 14.225853 3.864169 20 C 6.830503 4.712961 5.236655 13.575010 3.842030 21 C 6.061170 2.196960 1.323656 12.320793 3.595120 22 C 2.314019 6.459326 7.932026 7.769449 4.804759 23 C 7.391513 5.363712 5.451023 14.495594 4.329254 24 C 2.453373 6.717389 8.618596 5.392281 5.550731 25 C 6.404681 1.322755 1.352588 11.785593 4.116895 26 C 3.743710 7.842112 9.627319 4.830638 6.819123 27 C 2.828655 6.601437 8.685018 4.831126 5.640409 28 C 4.877713 8.717947 10.571801 3.509255 7.924683 29 C 4.213765 7.615933 9.717730 3.509376 6.931876 30 C 5.070246 8.620734 10.617612 2.590961 7.978388 31 C 6.464513 9.759853 11.764057 1.162684 9.297859 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975697 2.731236 4.161859 9.485951 2.159913 34 H 4.070072 3.300896 3.916529 11.136678 2.193617 35 H 2.788828 5.287869 7.162271 9.302652 2.829140 36 H 4.056947 5.499281 6.959494 11.051011 2.764578 37 H 3.249708 6.381142 7.969546 10.117990 3.498893 38 H 3.790148 1.920709 4.050613 9.743713 1.932024 39 H 5.269198 3.536689 4.938840 11.522513 2.709380 40 H 7.581396 6.052063 5.759785 15.064893 4.726809 41 H 7.572042 5.288362 5.822230 13.983819 4.712078 42 H 6.412324 3.226026 2.152757 12.924718 4.004452 43 H 3.358086 7.318099 8.674026 7.740842 5.823869 44 H 7.107222 2.102387 2.149581 11.951724 4.950637 45 H 4.108536 8.202015 9.821737 5.631443 7.093169 46 H 2.446980 5.923034 8.084888 5.650215 4.884275 47 H 5.844445 9.635566 11.407883 3.492276 8.893197 48 H 4.842406 7.804208 9.969470 3.492706 7.274627 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581613 7.045900 5.325872 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326088 6.620469 4.728341 27 C 5.219297 5.885516 7.081144 5.345106 4.121075 28 C 7.360712 7.820488 9.434408 7.690339 5.975668 29 C 6.581723 7.151312 8.351146 6.619084 5.506202 30 C 7.542750 8.031694 9.450560 7.694302 6.305570 31 C 8.916926 9.357435 10.751300 8.998530 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387466 5.616462 43 H 4.944737 5.449296 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818354 8.580510 6.945479 4.859429 46 H 4.566114 5.329015 6.253299 4.559588 3.714016 47 H 8.300353 8.701531 10.409948 8.675438 6.872128 48 H 7.044678 7.611790 8.613081 6.933237 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286137 6.827754 4.503042 4.967806 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797896 1.469648 9.267847 9.165726 25 C 4.878312 4.314082 7.253575 5.543564 5.039919 26 C 9.117095 9.143448 2.509658 10.483530 10.510184 27 C 8.136418 7.597797 2.481219 9.433198 8.964657 28 C 10.316845 10.141704 3.778426 11.674837 11.520456 29 C 9.457610 8.766797 3.760660 10.737436 10.123248 30 C 10.474950 9.978207 4.270776 11.795616 11.350216 31 C 11.821739 11.197372 5.699034 13.127689 12.559285 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630460 5.466153 5.742717 34 H 2.891524 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342256 4.126969 3.842812 37 H 4.526214 4.631124 4.294146 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678399 4.781834 7.101124 4.363321 5.343288 43 H 7.573202 8.328462 2.219827 8.915729 9.582052 44 H 5.764072 4.861775 7.957794 6.324347 5.492400 45 H 9.227906 9.524056 2.744105 10.599306 10.867110 46 H 7.388467 6.654113 2.669064 8.637377 8.005666 47 H 11.240169 11.164331 4.653813 12.608154 12.542951 48 H 9.807967 8.861111 4.628225 11.031379 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831972 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590004 7.959539 0.000000 26 C 8.831354 3.022845 11.093192 1.402964 9.029162 27 C 8.055450 3.775694 9.774220 1.402382 7.837936 28 C 9.883820 4.406270 12.200367 2.424425 9.869624 29 C 9.194371 4.956927 11.009071 2.425332 8.787860 30 C 10.053253 5.215039 12.167425 2.801321 9.763678 31 C 11.286023 6.619654 13.438942 4.229598 10.848365 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665778 3.870579 34 H 2.644133 4.597199 5.107104 6.059906 4.134403 35 H 6.395688 4.867239 5.722391 4.890382 6.516177 36 H 6.130331 5.780778 4.311367 6.390267 6.561047 37 H 6.992463 4.639011 5.928881 5.348557 7.579847 38 H 3.676107 5.656093 5.115235 5.628951 3.138568 39 H 4.673285 7.271872 3.372147 7.420733 4.257626 40 H 5.014881 8.509365 2.162193 9.983309 6.292921 41 H 5.752466 9.428396 2.144692 9.837587 5.504518 42 H 1.081204 6.933263 5.138542 8.219876 3.149161 43 H 7.602222 1.080621 9.816620 2.946991 8.460008 44 H 3.135160 8.472839 6.176516 8.523600 1.081474 45 H 8.938669 2.724623 11.328454 2.165072 9.361398 46 H 7.495593 4.041942 8.879662 2.146511 7.179610 47 H 10.709651 5.065159 13.184774 3.407462 10.753407 48 H 9.558003 5.899373 11.170690 3.408667 8.934391 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701867 5.033391 6.817908 6.267646 7.067085 34 H 7.053702 6.561801 8.284145 7.868361 8.649511 35 H 6.246472 4.652205 7.182047 5.841638 7.013046 36 H 7.700597 6.336348 8.755507 7.577663 8.706244 37 H 6.539032 5.498958 7.627077 6.752593 7.724380 38 H 6.922290 5.333562 7.787588 6.409716 7.568155 39 H 8.795602 7.042556 9.686064 8.119210 9.389377 40 H 11.140719 10.255921 12.380700 11.587597 12.590594 41 H 11.208394 9.504678 12.145443 10.585496 11.866440 42 H 9.152774 8.599610 10.284861 9.794208 10.582157 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590766 8.255436 10.319904 9.086188 10.091741 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387781 3.255223 0.000000 34 H 10.014057 2.600320 1.779291 0.000000 35 H 8.253192 3.058780 4.263553 4.742530 0.000000 36 H 9.983767 2.497023 4.715379 4.521861 1.776177 37 H 9.030411 2.473889 4.856455 4.871169 1.774211 38 H 8.739454 4.031682 2.596255 3.461022 3.486426 39 H 10.539923 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435112 41 H 13.012473 5.803941 6.595761 6.117197 5.550280 42 H 11.860719 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653316 5.377852 5.923694 44 H 11.080791 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852206 7.031690 6.730771 46 H 4.595074 5.568997 4.604094 6.095479 3.760319 47 H 2.674790 8.952426 7.677632 9.100713 8.212693 48 H 2.674674 8.044442 6.794751 8.420510 6.039847 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344255 4.655062 43 H 6.816027 5.599305 6.650629 8.332468 9.349280 44 H 7.244551 8.325997 3.662061 4.639130 7.108608 45 H 8.028981 6.785788 7.414424 9.288269 11.167944 46 H 5.482082 4.845244 4.479087 6.044144 9.511457 47 H 9.751578 8.559804 8.797357 10.735286 13.276247 48 H 7.808023 7.138915 6.533482 8.108722 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597072 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638128 9.138423 2.245581 10.004283 0.000000 46 H 8.497694 8.099064 4.796306 7.574049 4.297090 47 H 13.190335 11.064138 4.696867 11.209051 2.451696 48 H 10.539277 10.243586 6.345035 9.119311 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632770897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2037 85. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2055 106. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000451 -0.000002899 -0.000001939 2 9 0.000000293 -0.000002226 -0.000000740 3 9 -0.000000124 0.000001187 -0.000000229 4 8 -0.000000184 0.000001351 0.000000566 5 7 -0.000000016 -0.000001020 0.000002699 6 7 0.000000101 -0.000000179 -0.000001286 7 7 -0.000000236 0.000000284 0.000003507 8 7 -0.000000141 -0.000001108 0.000004821 9 7 -0.000000239 0.000002469 -0.000000009 10 6 -0.000000008 0.000000044 0.000000065 11 6 0.000000133 -0.000000374 -0.000001569 12 6 0.000000076 -0.000001288 0.000001210 13 6 -0.000000033 0.000000328 -0.000000012 14 6 0.000000032 0.000001015 -0.000002656 15 6 0.000000183 -0.000000986 -0.000001522 16 6 0.000000113 -0.000000807 -0.000000378 17 6 -0.000000227 0.000001784 0.000000293 18 6 0.000000191 -0.000001065 -0.000001319 19 6 0.000000090 -0.000000549 -0.000000490 20 6 -0.000000258 0.000002091 0.000000241 21 6 0.000000004 -0.000001838 0.000003536 22 6 0.000000388 -0.000002566 -0.000001697 23 6 -0.000000089 0.000000914 -0.000000164 24 6 0.000000090 -0.000000327 -0.000001056 25 6 -0.000000287 0.000000156 0.000004757 26 6 0.000000235 -0.000001152 -0.000001141 27 6 -0.000000086 0.000001255 -0.000000712 28 6 0.000000112 -0.000000421 -0.000000977 29 6 -0.000000109 0.000001974 -0.000000353 30 6 -0.000000029 0.000001142 -0.000000534 31 6 -0.000000411 0.000001795 -0.000000121 32 1 0.000000256 -0.000001285 -0.000001993 33 1 0.000000092 -0.000001412 0.000001339 34 1 0.000000226 -0.000002385 0.000000804 35 1 -0.000000093 0.000001933 -0.000002262 36 1 -0.000000015 0.000001444 -0.000002708 37 1 0.000000136 0.000000681 -0.000003814 38 1 -0.000000257 0.000001398 0.000001689 39 1 -0.000000339 0.000002686 0.000000603 40 1 0.000000212 -0.000001467 -0.000000796 41 1 -0.000000395 0.000003224 0.000000486 42 1 0.000000153 -0.000002913 0.000003150 43 1 0.000000501 -0.000003483 -0.000001834 44 1 -0.000000434 0.000001029 0.000005638 45 1 0.000000346 -0.000002375 -0.000001430 46 1 -0.000000194 0.000001882 -0.000000615 47 1 0.000000160 -0.000001108 -0.000000945 48 1 -0.000000374 0.000003169 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 9.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.99683376D-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= 6.91406013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24384 -0.00000 0.00000 0.00000 0.00000 1.24384 D32 -2.99117 0.00000 0.00000 0.00000 0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 0.00000 0.00000 -2.94272 D38 -0.89455 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12698 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02529 D63 1.91644 0.00000 0.00000 0.00002 0.00002 1.91646 D64 -1.25246 0.00000 0.00000 0.00001 0.00001 -1.25245 D65 -2.18635 0.00000 0.00000 0.00002 0.00002 -2.18633 D66 0.92793 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0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12426 0.00000 0.00000 0.00008 0.00008 -3.12418 D90 0.01752 0.00000 0.00000 0.00008 0.00008 0.01759 D91 0.01572 0.00000 0.00000 0.00008 0.00008 0.01580 D92 -3.12570 0.00000 0.00000 0.00008 0.00008 -3.12561 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14052 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00001 -0.00001 3.14025 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.046184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699200 2.560518 2 9 0 -3.564201 -1.141123 1.726124 3 9 0 -6.997826 -1.095861 -1.446820 4 8 0 -0.865134 0.299092 -1.248624 5 7 0 -2.138678 2.031016 0.744888 6 7 0 1.551829 -1.018685 0.226084 7 7 0 -1.836896 2.740393 -0.362844 8 7 0 -3.519351 3.728121 0.763273 9 7 0 8.662022 0.908803 -1.677662 10 6 0 -1.555349 -0.206458 -0.134779 11 6 0 -0.883256 -1.559375 0.254238 12 6 0 -1.436218 0.798082 1.034073 13 6 0 -3.029947 -0.451158 -0.476841 14 6 0 -0.800262 -2.502918 -0.946758 15 6 0 0.480487 -1.380397 0.864388 16 6 0 -3.962136 -0.902163 0.458145 17 6 0 -3.507675 -0.230955 -1.770222 18 6 0 2.651606 -0.963629 1.052162 19 6 0 -5.296487 -1.126410 0.164188 20 6 0 -4.838469 -0.442001 -2.116403 21 6 0 -3.143244 2.630371 1.400103 22 6 0 2.402607 -1.301820 2.359319 23 6 0 -5.711750 -0.886722 -1.136785 24 6 0 3.948690 -0.565170 0.487655 25 6 0 -2.694753 3.745796 -0.308744 26 6 0 5.110015 -0.509868 1.272877 27 6 0 4.036705 -0.229484 -0.871110 28 6 0 6.322529 -0.131841 0.722067 29 6 0 5.244346 0.150029 -1.433803 30 6 0 6.396689 0.200989 -0.638266 31 6 0 7.645457 0.591202 -1.211230 32 1 0 -1.524015 -2.012512 1.016883 33 1 0 -0.379402 1.029946 1.189485 34 1 0 -1.852700 0.390290 1.955060 35 1 0 -0.145847 -2.084471 -1.712881 36 1 0 -1.791231 -2.664040 -1.378786 37 1 0 -0.399246 -3.470733 -0.634970 38 1 0 -1.068404 1.252692 -1.303745 39 1 0 -2.801784 0.108804 -2.519680 40 1 0 -5.983363 -1.475458 0.925907 41 1 0 -5.196846 -0.267916 -3.124662 42 1 0 -3.555725 2.243202 2.321494 43 1 0 3.085092 -1.341511 3.196207 44 1 0 -2.716500 4.514506 -1.069138 45 1 0 5.073576 -0.764736 2.326769 46 1 0 3.139881 -0.270740 -1.478724 47 1 0 7.214265 -0.092884 1.338397 48 1 0 5.301306 0.407719 -2.486051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430605 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595131 4.267119 6.292462 0.000000 5 N 5.055923 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332811 8.712127 3.122981 4.815566 7 N 5.912209 4.734294 6.521276 2.772882 1.349577 8 N 7.136065 4.963732 6.344691 4.780255 2.187867 9 N 9.345860 12.855679 15.789325 9.556282 11.125791 10 C 3.848769 2.893449 5.668601 1.404503 2.473939 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653930 2.961041 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906573 14 C 3.918411 4.078987 6.374925 2.818970 5.020914 15 C 1.746932 4.142384 7.832484 3.015991 4.302563 16 C 5.222134 1.350269 3.589125 3.734635 3.465654 17 C 6.248919 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254757 9.968648 4.388114 5.657662 19 C 6.530305 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133963 4.646684 21 C 5.937875 3.808893 6.070220 4.200047 1.340778 22 C 1.710429 6.002462 10.143828 5.124286 5.859816 23 C 7.489977 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636037 11.128793 5.189847 6.622869 25 C 7.053734 5.364570 6.576724 4.013807 2.088021 26 C 4.698073 8.708957 12.423363 6.535655 7.699247 27 C 4.973002 8.083965 11.083453 4.944688 6.771755 28 C 6.072589 9.988704 13.530161 7.465375 8.733298 29 C 6.289889 9.446836 12.305412 6.114103 7.924256 30 C 6.761257 10.325257 13.481417 7.288089 8.838247 31 C 8.185532 11.716886 14.742028 8.515685 10.081108 32 H 2.767224 2.329099 6.072288 3.303054 4.099014 33 H 3.256717 3.891590 7.434561 2.591227 2.072404 34 H 3.393050 2.308002 6.344584 3.353684 2.058709 35 H 4.383497 4.939818 6.928040 2.532643 5.191265 36 H 4.786745 3.886279 5.438055 3.107209 5.164712 37 H 3.830532 4.584625 7.059771 3.847753 5.932864 38 H 5.192024 4.597767 6.379201 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324307 3.846038 40 H 6.933702 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754445 5.441590 42 H 5.843729 3.436305 6.098983 4.874893 2.130430 43 H 2.445228 6.812811 11.103300 6.168662 6.683612 44 H 7.988079 6.365393 7.067433 4.607546 3.129264 45 H 4.428417 8.666812 12.651812 7.013091 7.895263 46 H 4.905285 7.481533 10.171280 4.051889 6.172983 47 H 6.770906 10.836257 14.517125 8.492527 9.609409 48 H 7.114107 9.936727 12.434203 6.290311 8.272087 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608830 10.738284 12.739410 0.000000 10 C 3.231794 2.969042 4.488286 10.393217 0.000000 11 C 2.494550 4.447272 5.930070 10.046714 1.559945 12 C 3.589138 2.425797 3.605261 10.456587 1.545803 13 C 4.669996 3.409158 4.386772 11.831889 1.533403 14 C 3.018416 5.376604 7.010242 10.085082 2.550136 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296380 4.661405 12.930995 2.574527 17 C 5.495848 3.687970 4.700321 12.223304 2.546930 18 C 1.376571 5.989046 7.757364 6.861708 4.436284 19 C 6.849443 5.215237 5.204189 14.225838 3.864169 20 C 6.830499 4.712965 5.236652 13.574992 3.842029 21 C 6.061158 2.196960 1.323656 12.320744 3.595118 22 C 2.314018 6.459337 7.932039 7.769450 4.804764 23 C 7.391510 5.363715 5.451019 14.495578 4.329254 24 C 2.453372 6.717372 8.618581 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785533 4.116894 26 C 3.743709 7.842152 9.627367 4.830638 6.819137 27 C 2.828654 6.601340 8.684920 4.831126 5.640371 28 C 4.877711 8.717969 10.571831 3.509255 7.924690 29 C 4.213763 7.615833 9.717626 3.509375 6.931839 30 C 5.070244 8.620693 10.617571 2.590961 7.978373 31 C 6.464511 9.759805 11.764006 1.162684 9.297841 32 H 3.327743 4.958997 6.082808 10.933893 2.142228 33 H 2.975682 2.731234 4.161861 9.485913 2.159913 34 H 4.070060 3.300896 3.916529 11.136647 2.193617 35 H 2.788833 5.287868 7.162268 9.302660 2.829139 36 H 4.056951 5.499283 6.959492 11.051019 2.764579 37 H 3.249715 6.381142 7.969544 10.118009 3.498893 38 H 3.790139 1.920710 4.050611 9.743678 1.932024 39 H 5.269193 3.536694 4.938839 11.522493 2.709380 40 H 7.581393 6.052063 5.759779 15.064879 4.726809 41 H 7.572039 5.288367 5.822228 13.983801 4.712078 42 H 6.412313 3.226026 2.152757 12.924674 4.004449 43 H 3.358086 7.318111 8.674042 7.740844 5.823874 44 H 7.107210 2.102387 2.149581 11.951659 4.950636 45 H 4.108536 8.202107 9.821847 5.631443 7.093204 46 H 2.446978 5.922872 8.084727 5.650215 4.884210 47 H 5.844444 9.635621 11.407951 3.492276 8.893215 48 H 4.842404 7.804057 9.969311 3.492705 7.274573 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486719 17 C 3.570815 3.635096 1.396263 3.629049 4.916079 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799856 2.441106 4.682154 6.169036 21 C 4.896379 2.530849 3.609927 6.111299 5.431821 22 C 3.910831 4.571919 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174062 6.526271 24 C 4.938687 5.581600 7.045894 5.325876 3.582590 25 C 5.634120 3.475066 4.213672 6.560684 6.142983 26 C 6.169148 6.679890 8.326100 6.620453 4.728341 27 C 5.219295 5.885449 7.081113 5.345136 4.121073 28 C 7.360710 7.820503 9.434413 7.690327 5.975667 29 C 6.581721 7.151246 8.351115 6.619111 5.506200 30 C 7.542748 8.031667 9.450547 7.694309 6.305569 31 C 8.916923 9.357404 10.751283 8.998538 7.715710 32 H 1.094319 2.812018 2.633794 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829857 4.230700 3.125486 35 H 2.165421 4.185680 3.537448 1.091009 2.744144 36 H 2.170591 4.234880 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718733 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762737 3.868983 2.130447 3.647090 4.943980 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629555 5.707342 3.426366 5.391517 7.027251 42 H 5.086770 2.870215 3.920038 6.387464 5.616461 43 H 4.944738 5.449305 7.188721 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818422 8.580539 6.945446 4.859430 46 H 4.566111 5.328904 6.253248 4.559642 3.714013 47 H 8.300352 8.701568 10.409963 8.675416 6.872127 48 H 7.044675 7.611694 8.613035 6.933279 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746554 4.286135 6.827751 4.503037 4.967804 22 C 6.654633 7.289122 1.372965 8.007834 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797890 1.469647 9.267843 9.165722 25 C 4.878309 4.314082 7.253572 5.543562 5.039920 26 C 9.117105 9.143458 2.509659 10.483539 10.510193 27 C 8.136392 7.597768 2.481218 9.433175 8.964633 28 C 10.316850 10.141709 3.778426 11.674842 11.520460 29 C 9.457584 8.766767 3.760659 10.737413 10.123221 30 C 10.474938 9.978193 4.270776 11.795605 11.350203 31 C 11.821724 11.197356 5.699034 13.127676 12.559269 32 H 2.736695 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630456 5.466153 5.742718 34 H 2.891524 4.123423 4.789269 4.167405 5.117064 35 H 4.547006 3.839362 4.089926 5.565102 4.988109 36 H 3.345348 3.003216 5.342257 4.126972 3.842811 37 H 4.526217 4.631123 4.294146 5.487939 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152400 3.866126 8.651047 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678391 4.781830 7.101121 4.363313 5.343284 43 H 7.573205 8.328465 2.219827 8.915731 9.582054 44 H 5.764070 4.861776 7.957791 6.324346 5.492402 45 H 9.227932 9.524082 2.744106 10.599328 10.867132 46 H 7.388424 6.654064 2.669062 8.637340 8.005626 47 H 11.240183 11.164344 4.653813 12.608166 12.542963 48 H 9.807928 8.861065 4.628224 11.031343 10.182028 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040135 8.845216 0.000000 24 C 7.831958 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590004 7.959523 0.000000 26 C 8.831397 3.022847 11.093200 1.402964 9.029208 27 C 8.055362 3.775693 9.774197 1.402382 7.837834 28 C 9.883846 4.406272 12.200371 2.424425 9.869651 29 C 9.194280 4.956927 11.009047 2.425332 8.787752 30 C 10.053217 5.215040 12.167413 2.801321 9.763634 31 C 11.285979 6.619655 13.438928 4.229597 10.848312 32 H 4.932051 4.210176 4.841778 5.685542 6.023789 33 H 3.200710 3.813819 6.125283 4.665762 3.870579 34 H 2.644134 4.597205 5.107106 6.059893 4.134403 35 H 6.395685 4.867235 5.722392 4.890385 6.516174 36 H 6.130330 5.780774 4.311368 6.390270 6.561047 37 H 6.992461 4.639001 5.928882 5.348563 7.579846 38 H 3.676105 5.656102 5.115235 5.628941 3.138567 39 H 4.673284 7.271876 3.372147 7.420728 4.257628 40 H 5.014875 8.509366 2.162193 9.983304 6.292918 41 H 5.752465 9.428398 2.144692 9.837582 5.504521 42 H 1.081204 6.933276 5.138537 8.219863 3.149161 43 H 7.602236 1.080621 9.816623 2.946992 8.460022 44 H 3.135160 8.472852 6.176517 8.523583 1.081474 45 H 8.938768 2.724627 11.328475 2.165072 9.361504 46 H 7.495449 4.041940 8.879625 2.146510 7.179440 47 H 10.709711 5.065162 13.184786 3.407462 10.753472 48 H 9.557866 5.899373 11.170654 3.408667 8.934225 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451429 1.428277 32 H 6.806896 6.137208 8.074162 7.516193 8.389080 33 H 5.701901 5.033311 6.817925 6.267570 7.067054 34 H 7.053727 6.561742 8.284158 7.868303 8.649486 35 H 6.246456 4.652236 7.182035 5.841666 7.013053 36 H 7.700582 6.336374 8.755496 7.577687 8.706250 37 H 6.539003 5.499011 7.627057 6.752642 7.724396 38 H 6.922317 5.333495 7.787602 6.409649 7.568129 39 H 8.795613 7.042525 9.686069 8.119177 9.389363 40 H 11.140727 10.255901 12.380704 11.587575 12.590584 41 H 11.208402 9.504654 12.145446 10.585470 11.866428 42 H 9.152816 8.599529 10.284887 9.794124 10.582124 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590813 8.255328 10.319932 9.086072 10.091695 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387746 3.255224 0.000000 34 H 10.014028 2.600321 1.779291 0.000000 35 H 8.253199 3.058780 4.263551 4.742529 0.000000 36 H 9.983774 2.497022 4.715380 4.521862 1.776177 37 H 9.030428 2.473890 4.856454 4.871169 1.774211 38 H 8.739422 4.031682 2.596254 3.461022 3.486425 39 H 10.539905 4.317401 4.524858 4.582935 3.537708 40 H 13.949307 4.492493 6.144177 4.647854 6.435114 41 H 13.012458 5.803938 6.595762 6.117199 5.550278 42 H 11.860679 4.892950 3.583638 2.543197 6.828777 43 H 6.630069 5.142330 4.653328 5.377859 5.923690 44 H 11.080733 6.955248 4.765035 5.186626 7.111199 45 H 4.579365 6.841122 5.852287 7.031753 6.730739 46 H 4.595074 5.569000 4.603963 6.095384 3.760381 47 H 2.674790 8.952423 7.677675 9.100747 8.212671 48 H 2.674673 8.044444 6.794643 8.420427 6.039891 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164099 4.705041 2.406570 0.000000 40 H 4.929331 6.131870 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394257 7.166107 4.506687 5.344253 4.655054 43 H 6.816022 5.599296 6.650638 8.332471 9.349282 44 H 7.244551 8.325996 3.662060 4.639132 7.108605 45 H 8.028951 6.785727 7.414484 9.288295 11.167965 46 H 5.482129 4.845338 4.478966 6.044091 9.511424 47 H 9.751558 8.559766 8.797392 10.735300 13.276259 48 H 7.808061 7.138990 6.533379 8.108671 11.938659 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473609 7.597087 0.000000 44 H 5.766182 4.166474 9.281410 0.000000 45 H 11.638148 9.138519 2.245587 10.004392 0.000000 46 H 8.497655 8.098932 4.796304 7.573872 4.297090 47 H 13.190345 11.064197 4.696871 11.209119 2.451697 48 H 10.539237 10.243461 6.345035 9.119131 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639851393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2821 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000350 -0.000002829 -0.000001936 2 9 0.000000314 -0.000002226 -0.000000735 3 9 -0.000000103 0.000001187 -0.000000215 4 8 -0.000000112 0.000001346 0.000000548 5 7 -0.000000095 -0.000001038 0.000002829 6 7 0.000000047 -0.000000120 -0.000001239 7 7 -0.000000193 0.000000308 0.000003410 8 7 -0.000000034 -0.000001213 0.000004907 9 7 -0.000000342 0.000002434 0.000000043 10 6 -0.000000074 -0.000000026 0.000000136 11 6 0.000000149 -0.000000297 -0.000001597 12 6 0.000000128 -0.000001351 0.000001205 13 6 -0.000000038 0.000000326 -0.000000083 14 6 0.000000047 0.000001033 -0.000002672 15 6 0.000000245 -0.000001125 -0.000001521 16 6 0.000000082 -0.000000815 -0.000000386 17 6 -0.000000206 0.000001784 0.000000323 18 6 0.000000173 -0.000001029 -0.000001416 19 6 0.000000130 -0.000000545 -0.000000449 20 6 -0.000000268 0.000002091 0.000000238 21 6 -0.000000049 -0.000001796 0.000003518 22 6 0.000000451 -0.000002631 -0.000001686 23 6 -0.000000140 0.000000922 -0.000000191 24 6 0.000000140 -0.000000297 -0.000001048 25 6 -0.000000362 0.000000226 0.000004725 26 6 0.000000142 -0.000001158 -0.000001103 27 6 -0.000000068 0.000001247 -0.000000745 28 6 0.000000103 -0.000000424 -0.000000802 29 6 -0.000000349 0.000001897 -0.000000433 30 6 -0.000000132 0.000001102 -0.000000470 31 6 -0.000000019 0.000001923 -0.000000303 32 1 0.000000269 -0.000001264 -0.000002003 33 1 0.000000084 -0.000001395 0.000001359 34 1 0.000000232 -0.000002377 0.000000796 35 1 -0.000000107 0.000001922 -0.000002254 36 1 -0.000000021 0.000001448 -0.000002713 37 1 0.000000124 0.000000684 -0.000003816 38 1 -0.000000257 0.000001404 0.000001700 39 1 -0.000000352 0.000002680 0.000000610 40 1 0.000000199 -0.000001473 -0.000000804 41 1 -0.000000404 0.000003229 0.000000473 42 1 0.000000177 -0.000002895 0.000003110 43 1 0.000000533 -0.000003491 -0.000001804 44 1 -0.000000425 0.000001032 0.000005628 45 1 0.000000359 -0.000002351 -0.000001445 46 1 -0.000000173 0.000001855 -0.000000623 47 1 0.000000200 -0.000001080 -0.000000921 48 1 -0.000000356 0.000003165 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000033 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= 8.19D-12 DEPred=-1.05D-11 R=-7.82D-01 Trust test=-7.82D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.09390166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34920 0.65080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.137202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699186 2.560512 2 9 0 -3.564201 -1.141143 1.726115 3 9 0 -6.997824 -1.095861 -1.446830 4 8 0 -0.865136 0.299108 -1.248617 5 7 0 -2.138688 2.031012 0.744906 6 7 0 1.551832 -1.018683 0.226076 7 7 0 -1.836908 2.740398 -0.362821 8 7 0 -3.519364 3.728116 0.763305 9 7 0 8.662038 0.908766 -1.677666 10 6 0 -1.555351 -0.206453 -0.134778 11 6 0 -0.883254 -1.559371 0.254229 12 6 0 -1.436225 0.798078 1.034082 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502904 -0.946773 15 6 0 0.480489 -1.380393 0.864380 16 6 0 -3.962136 -0.902172 0.458138 17 6 0 -3.507676 -0.230940 -1.770222 18 6 0 2.651608 -0.963622 1.052157 19 6 0 -5.296486 -1.126420 0.164178 20 6 0 -4.838469 -0.441988 -2.116406 21 6 0 -3.143255 2.630361 1.400126 22 6 0 2.402606 -1.301807 2.359315 23 6 0 -5.711750 -0.886720 -1.136792 24 6 0 3.948693 -0.565168 0.487650 25 6 0 -2.694766 3.745800 -0.308712 26 6 0 5.110004 -0.509805 1.272888 27 6 0 4.036726 -0.229552 -0.871131 28 6 0 6.322521 -0.131788 0.722079 29 6 0 5.244369 0.149951 -1.433825 30 6 0 6.396699 0.200970 -0.638270 31 6 0 7.645470 0.591174 -1.211235 32 1 0 -1.524011 -2.012516 1.016871 33 1 0 -0.379410 1.029945 1.189498 34 1 0 -1.852708 0.390278 1.955066 35 1 0 -0.145844 -2.084450 -1.712893 36 1 0 -1.791226 -2.664025 -1.378803 37 1 0 -0.399240 -3.470721 -0.634993 38 1 0 -1.068410 1.252708 -1.303731 39 1 0 -2.801786 0.108828 -2.519676 40 1 0 -5.983362 -1.475478 0.925893 41 1 0 -5.196847 -0.267894 -3.124663 42 1 0 -3.555735 2.243184 2.321515 43 1 0 3.085090 -1.341498 3.196203 44 1 0 -2.716515 4.514516 -1.069100 45 1 0 5.073550 -0.764614 2.326795 46 1 0 3.139913 -0.270854 -1.478758 47 1 0 7.214246 -0.092782 1.338422 48 1 0 5.301343 0.407586 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055907 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122984 4.815575 7 N 5.912193 4.734295 6.521274 2.772882 1.349577 8 N 7.136047 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855689 15.789334 9.556296 11.125824 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254759 9.968648 4.388113 5.657665 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937858 3.808898 6.070222 4.200048 1.340778 22 C 1.710429 6.002460 10.143827 5.124279 5.859808 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128795 5.189850 6.622880 25 C 7.053717 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708951 12.423358 6.535643 7.699224 27 C 4.973003 8.083982 11.083465 4.944717 6.771814 28 C 6.072588 9.988701 13.530159 7.465369 8.733286 29 C 6.289889 9.446854 12.305426 6.114131 7.924317 30 C 6.761257 10.325265 13.481424 7.288100 8.838273 31 C 8.185532 11.716896 14.742036 8.515698 10.081139 32 H 2.767225 2.329096 6.072290 3.303053 4.099013 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393037 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928039 2.532644 5.191266 36 H 4.786751 3.886273 5.438054 3.107209 5.164711 37 H 3.830545 4.584620 7.059770 3.847754 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843713 3.436312 6.098985 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168655 6.683602 44 H 7.988062 6.365396 7.067433 4.607547 3.129264 45 H 4.428415 8.666795 12.651800 7.013064 7.895206 46 H 4.905287 7.481561 10.171301 4.051942 6.173078 47 H 6.770904 10.836248 14.517118 8.492512 9.609378 48 H 7.114108 9.936752 12.434223 6.290354 8.272175 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738322 12.739451 0.000000 10 C 3.231799 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589148 2.425797 3.605261 10.456613 1.545803 13 C 4.669999 3.409158 4.386775 11.831901 1.533403 14 C 3.018412 5.376603 7.010243 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661409 12.931006 2.574527 17 C 5.495851 3.687967 4.700322 12.223315 2.546930 18 C 1.376571 5.989048 7.757366 6.861708 4.436285 19 C 6.849445 5.215236 5.204194 14.225848 3.864169 20 C 6.830502 4.712962 5.236654 13.575003 3.842030 21 C 6.061168 2.196960 1.323656 12.320780 3.595119 22 C 2.314019 6.459328 7.932029 7.769449 4.804760 23 C 7.391511 5.363713 5.451022 14.495588 4.329254 24 C 2.453373 6.717384 8.618593 5.392281 5.550729 25 C 6.404678 1.322755 1.352588 11.785576 4.116895 26 C 3.743709 7.842127 9.627338 4.830637 6.819128 27 C 2.828655 6.601406 8.684987 4.831126 5.640397 28 C 4.877712 8.717956 10.571814 3.509255 7.924686 29 C 4.213764 7.615901 9.717698 3.509375 6.931864 30 C 5.070245 8.620722 10.617602 2.590961 7.978383 31 C 6.464512 9.759839 11.764043 1.162684 9.297853 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975694 2.731235 4.161860 9.485942 2.159913 34 H 4.070070 3.300896 3.916529 11.136671 2.193617 35 H 2.788829 5.287869 7.162270 9.302653 2.829140 36 H 4.056947 5.499281 6.959493 11.051012 2.764578 37 H 3.249709 6.381142 7.969546 10.117995 3.498893 38 H 3.790145 1.920709 4.050612 9.743702 1.932024 39 H 5.269196 3.536690 4.938839 11.522505 2.709380 40 H 7.581395 6.052064 5.759784 15.064888 4.726809 41 H 7.572041 5.288363 5.822228 13.983812 4.712078 42 H 6.412322 3.226026 2.152757 12.924708 4.004451 43 H 3.358086 7.318100 8.674029 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951705 4.950637 45 H 4.108536 8.202047 9.821776 5.631443 7.093181 46 H 2.446980 5.922981 8.084835 5.650215 4.884254 47 H 5.844445 9.635586 11.407909 3.492276 8.893204 48 H 4.842406 7.804159 9.969419 3.492705 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571912 6.187087 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581610 7.045898 5.325873 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679873 8.326093 6.620463 4.728341 27 C 5.219296 5.885495 7.081133 5.345115 4.121074 28 C 7.360711 7.820495 9.434410 7.690334 5.975667 29 C 6.581722 7.151292 8.351136 6.619091 5.506201 30 C 7.542749 8.031687 9.450556 7.694303 6.305569 31 C 8.916925 9.357427 10.751294 8.998531 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616463 43 H 4.944738 5.449298 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818379 8.580520 6.945467 4.859429 46 H 4.566113 5.328979 6.253281 4.559605 3.714015 47 H 8.300353 8.701546 10.409953 8.675429 6.872127 48 H 7.044677 7.611760 8.613066 6.933250 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827754 4.503041 4.967805 22 C 6.654632 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797893 1.469648 9.267846 9.165724 25 C 4.878312 4.314082 7.253574 5.543564 5.039919 26 C 9.117099 9.143451 2.509658 10.483534 10.510187 27 C 8.136410 7.597787 2.481219 9.433190 8.964648 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457601 8.766786 3.760660 10.737428 10.123238 30 C 10.474946 9.978202 4.270776 11.795612 11.350211 31 C 11.821734 11.197366 5.699034 13.127685 12.559279 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630460 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839362 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342256 4.126968 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101125 4.363318 5.343285 43 H 7.573203 8.328463 2.219827 8.915730 9.582052 44 H 5.764072 4.861776 7.957793 6.324348 5.492401 45 H 9.227916 9.524065 2.744105 10.599314 10.867118 46 H 7.388452 6.654095 2.669063 8.637364 8.005652 47 H 11.240175 11.164335 4.653813 12.608159 12.542955 48 H 9.807954 8.861094 4.628225 11.031366 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831969 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590005 7.959535 0.000000 26 C 8.831371 3.022846 11.093195 1.402964 9.029179 27 C 8.055423 3.775693 9.774212 1.402382 7.837903 28 C 9.883832 4.406271 12.200369 2.424425 9.869635 29 C 9.194343 4.956927 11.009062 2.425332 8.787826 30 C 10.053244 5.215040 12.167420 2.801321 9.763665 31 C 11.286012 6.619654 13.438937 4.229597 10.848350 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665775 3.870579 34 H 2.644134 4.597201 5.107104 6.059904 4.134403 35 H 6.395687 4.867238 5.722391 4.890382 6.516176 36 H 6.130330 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639009 5.928880 5.348559 7.579847 38 H 3.676106 5.656094 5.115235 5.628947 3.138567 39 H 4.673284 7.271873 3.372147 7.420731 4.257626 40 H 5.014880 8.509366 2.162193 9.983308 6.292921 41 H 5.752464 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933268 5.138539 8.219874 3.149161 43 H 7.602226 1.080621 9.816621 2.946992 8.460010 44 H 3.135160 8.472841 6.176517 8.523594 1.081474 45 H 8.938705 2.724625 11.328461 2.165072 9.361435 46 H 7.495546 4.041941 8.879648 2.146511 7.179554 47 H 10.709675 5.065160 13.184778 3.407462 10.753431 48 H 9.557960 5.899373 11.170677 3.408667 8.934338 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701881 5.033367 6.817917 6.267623 7.067078 34 H 7.053713 6.561784 8.284152 7.868344 8.649505 35 H 6.246466 4.652214 7.182042 5.841646 7.013047 36 H 7.700591 6.336356 8.755502 7.577670 8.706245 37 H 6.539021 5.498975 7.627069 6.752608 7.724384 38 H 6.922299 5.333539 7.787593 6.409694 7.568146 39 H 8.795605 7.042545 9.686065 8.119198 9.389372 40 H 11.140722 10.255914 12.380703 11.587589 12.590591 41 H 11.208396 9.504669 12.145443 10.585486 11.866435 42 H 9.152792 8.599585 10.284874 9.794183 10.582150 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590783 8.255400 10.319915 9.086150 10.091727 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387773 3.255223 0.000000 34 H 10.014050 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715380 4.521861 1.776177 37 H 9.030415 2.473890 4.856455 4.871169 1.774211 38 H 8.739444 4.031682 2.596254 3.461022 3.486426 39 H 10.539916 4.317404 4.524858 4.582934 3.537710 40 H 13.949316 4.492493 6.144177 4.647854 6.435111 41 H 13.012467 5.803941 6.595762 6.117198 5.550279 42 H 11.860710 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142331 4.653318 5.377854 5.923693 44 H 11.080774 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852235 7.031714 6.730759 46 H 4.595074 5.568998 4.604052 6.095449 3.760339 47 H 2.674790 8.952425 7.677649 9.100728 8.212685 48 H 2.674674 8.044442 6.794718 8.420485 6.039860 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406570 0.000000 40 H 4.929327 6.131866 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344253 4.655059 43 H 6.816026 5.599304 6.650630 8.332468 9.349282 44 H 7.244551 8.325997 3.662061 4.639130 7.108608 45 H 8.028970 6.785767 7.414444 9.288277 11.167952 46 H 5.482097 4.845275 4.479046 6.044125 9.511446 47 H 9.751570 8.559790 8.797369 10.735290 13.276252 48 H 7.808034 7.138939 6.533448 8.108704 11.938680 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597077 0.000000 44 H 5.766180 4.166474 9.281397 0.000000 45 H 11.638134 9.138459 2.245583 10.004320 0.000000 46 H 8.497680 8.099022 4.796306 7.573990 4.297090 47 H 13.190338 11.064162 4.696868 11.209075 2.451696 48 H 10.539262 10.243547 6.345035 9.119253 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635227957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3628 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2529 2081. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000519 -0.000002906 -0.000001893 2 9 0.000000294 -0.000002225 -0.000000736 3 9 -0.000000119 0.000001188 -0.000000225 4 8 -0.000000205 0.000001399 0.000000551 5 7 0.000000150 -0.000000940 0.000002399 6 7 0.000000257 -0.000000126 -0.000001328 7 7 -0.000000423 0.000000190 0.000003790 8 7 -0.000000300 -0.000000837 0.000004753 9 7 -0.000000348 0.000002449 0.000000042 10 6 -0.000000005 0.000000097 0.000000086 11 6 0.000000078 -0.000000371 -0.000001626 12 6 -0.000000020 -0.000001138 0.000001246 13 6 -0.000000041 0.000000303 -0.000000008 14 6 0.000000027 0.000000989 -0.000002660 15 6 0.000000132 -0.000001010 -0.000001470 16 6 0.000000113 -0.000000808 -0.000000393 17 6 -0.000000233 0.000001777 0.000000293 18 6 0.000000195 -0.000001092 -0.000001178 19 6 0.000000088 -0.000000543 -0.000000498 20 6 -0.000000261 0.000002085 0.000000250 21 6 0.000000182 -0.000002083 0.000003590 22 6 0.000000392 -0.000002553 -0.000001821 23 6 -0.000000078 0.000000923 -0.000000167 24 6 0.000000077 -0.000000351 -0.000000995 25 6 -0.000000110 0.000000015 0.000004678 26 6 0.000000141 -0.000001170 -0.000001196 27 6 -0.000000178 0.000001220 -0.000000617 28 6 0.000000055 -0.000000517 -0.000000696 29 6 -0.000000343 0.000001985 -0.000000530 30 6 -0.000000186 0.000001083 -0.000000385 31 6 0.000000159 0.000001963 -0.000000392 32 1 0.000000249 -0.000001297 -0.000001978 33 1 0.000000079 -0.000001439 0.000001336 34 1 0.000000238 -0.000002402 0.000000807 35 1 -0.000000082 0.000001947 -0.000002267 36 1 -0.000000021 0.000001447 -0.000002707 37 1 0.000000142 0.000000671 -0.000003807 38 1 -0.000000236 0.000001365 0.000001678 39 1 -0.000000339 0.000002678 0.000000601 40 1 0.000000212 -0.000001462 -0.000000793 41 1 -0.000000392 0.000003221 0.000000488 42 1 0.000000096 -0.000002920 0.000003239 43 1 0.000000445 -0.000003487 -0.000001895 44 1 -0.000000463 0.000001053 0.000005645 45 1 0.000000369 -0.000002383 -0.000001467 46 1 -0.000000175 0.000001908 -0.000000618 47 1 0.000000209 -0.000001111 -0.000000965 48 1 -0.000000339 0.000003216 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000061 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.96D-11 DEPred=-2.14D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.06346542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37513 0.62487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.697322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699206 2.560512 2 9 0 -3.564199 -1.141127 1.726123 3 9 0 -6.997829 -1.095856 -1.446815 4 8 0 -0.865135 0.299093 -1.248626 5 7 0 -2.138675 2.031014 0.744890 6 7 0 1.551829 -1.018686 0.226080 7 7 0 -1.836896 2.740391 -0.362843 8 7 0 -3.519343 3.728123 0.763283 9 7 0 8.662024 0.908805 -1.677656 10 6 0 -1.555350 -0.206459 -0.134782 11 6 0 -0.883256 -1.559377 0.254232 12 6 0 -1.436217 0.798079 1.034072 13 6 0 -3.029948 -0.451158 -0.476842 14 6 0 -0.800263 -2.502917 -0.946765 15 6 0 0.480487 -1.380401 0.864383 16 6 0 -3.962136 -0.902164 0.458145 17 6 0 -3.507678 -0.230952 -1.770222 18 6 0 2.651605 -0.963631 1.052160 19 6 0 -5.296487 -1.126409 0.164190 20 6 0 -4.838473 -0.441997 -2.116401 21 6 0 -3.143237 2.630371 1.400110 22 6 0 2.402605 -1.301825 2.359316 23 6 0 -5.711753 -0.886718 -1.136782 24 6 0 3.948689 -0.565170 0.487654 25 6 0 -2.694750 3.745797 -0.308738 26 6 0 5.110008 -0.509844 1.272883 27 6 0 4.036711 -0.229507 -0.871116 28 6 0 6.322523 -0.131817 0.722075 29 6 0 5.244352 0.150007 -1.433808 30 6 0 6.396690 0.200990 -0.638263 31 6 0 7.645458 0.591204 -1.211226 32 1 0 -1.524016 -2.012516 1.016877 33 1 0 -0.379400 1.029942 1.189483 34 1 0 -1.852698 0.390286 1.955059 35 1 0 -0.145847 -2.084469 -1.712887 36 1 0 -1.791232 -2.664036 -1.378794 37 1 0 -0.399249 -3.470733 -0.634980 38 1 0 -1.068406 1.252693 -1.303746 39 1 0 -2.801788 0.108808 -2.519680 40 1 0 -5.983363 -1.475459 0.925909 41 1 0 -5.196852 -0.267910 -3.124659 42 1 0 -3.555715 2.243202 2.321503 43 1 0 3.085090 -1.341519 3.196204 44 1 0 -2.716499 4.514507 -1.069131 45 1 0 5.073563 -0.764693 2.326780 46 1 0 3.139891 -0.270780 -1.478736 47 1 0 7.214254 -0.092841 1.338411 48 1 0 5.301317 0.407679 -2.486060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595132 4.267119 6.292463 0.000000 5 N 5.055921 3.613504 6.179989 2.931819 0.000000 6 N 2.560021 5.332809 8.712128 3.122982 4.815564 7 N 5.912208 4.734293 6.521274 2.772881 1.349577 8 N 7.136062 4.963735 6.344696 4.780256 2.187867 9 N 9.345861 12.855678 15.789330 9.556285 11.125789 10 C 3.848769 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653928 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968648 4.388115 5.657658 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646685 21 C 5.937871 3.808896 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124286 5.859813 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128794 5.189848 6.622865 25 C 7.053732 5.364571 6.576725 4.013807 2.088021 26 C 4.698072 8.708950 12.423360 6.535651 7.699230 27 C 4.973002 8.083967 11.083458 4.944697 6.771767 28 C 6.072588 9.988698 13.530160 7.465372 8.733283 29 C 6.289889 9.446838 12.305418 6.114111 7.924266 30 C 6.761257 10.325255 13.481420 7.288091 8.838244 31 C 8.185533 11.716885 14.742032 8.515687 10.081106 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256716 3.891589 7.434560 2.591227 2.072404 34 H 3.393048 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939819 6.928044 2.532643 5.191265 36 H 4.786746 3.886281 5.438057 3.107206 5.164712 37 H 3.830533 4.584625 7.059772 3.847753 5.932864 38 H 5.192025 4.597767 6.379201 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441590 42 H 5.843725 3.436311 6.098990 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168663 6.683610 44 H 7.988078 6.365394 7.067433 4.607547 3.129264 45 H 4.428416 8.666800 12.651806 7.013082 7.895235 46 H 4.905286 7.481540 10.171290 4.051906 6.173008 47 H 6.770905 10.836248 14.517122 8.492521 9.609387 48 H 7.114108 9.936733 12.434212 6.290324 8.272106 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966891 2.252643 0.000000 9 N 7.608831 10.738285 12.739405 0.000000 10 C 3.231794 2.969041 4.488288 10.393219 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589136 2.425797 3.605261 10.456586 1.545803 13 C 4.669997 3.409157 4.386776 11.831892 1.533403 14 C 3.018417 5.376602 7.010244 10.085084 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520076 4.296379 4.661409 12.930996 2.574527 17 C 5.495849 3.687968 4.700325 12.223308 2.546930 18 C 1.376571 5.989045 7.757359 6.861708 4.436283 19 C 6.849443 5.215235 5.204194 14.225840 3.864169 20 C 6.830501 4.712963 5.236658 13.574998 3.842030 21 C 6.061156 2.196960 1.323656 12.320739 3.595120 22 C 2.314018 6.459336 7.932035 7.769450 4.804764 23 C 7.391510 5.363713 5.451025 14.495582 4.329254 24 C 2.453373 6.717371 8.618575 5.392281 5.550724 25 C 6.404667 1.322755 1.352588 11.785532 4.116895 26 C 3.743709 7.842137 9.627345 4.830638 6.819132 27 C 2.828654 6.601356 8.684932 4.831126 5.640378 28 C 4.877712 8.717956 10.571810 3.509255 7.924686 29 C 4.213763 7.615847 9.717637 3.509376 6.931845 30 C 5.070244 8.620694 10.617566 2.590961 7.978373 31 C 6.464512 9.759806 11.764002 1.162684 9.297842 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975679 2.731236 4.161860 9.485911 2.159913 34 H 4.070058 3.300896 3.916529 11.136645 2.193617 35 H 2.788833 5.287867 7.162271 9.302662 2.829140 36 H 4.056951 5.499280 6.959495 11.051021 2.764578 37 H 3.249717 6.381141 7.969546 10.118013 3.498893 38 H 3.790140 1.920709 4.050612 9.743682 1.932024 39 H 5.269195 3.536692 4.938843 11.522499 2.709380 40 H 7.581393 6.052062 5.759784 15.064880 4.726809 41 H 7.572041 5.288365 5.822234 13.983808 4.712078 42 H 6.412309 3.226026 2.152757 12.924667 4.004452 43 H 3.358086 7.318111 8.674037 7.740843 5.823873 44 H 7.107209 2.102387 2.149581 11.951659 4.950636 45 H 4.108536 8.202081 9.821811 5.631443 7.093194 46 H 2.446978 5.922903 8.084756 5.650216 4.884223 47 H 5.844444 9.635600 11.407921 3.492276 8.893208 48 H 4.842405 7.804082 9.969334 3.492706 7.274583 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571916 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581597 7.045894 5.325877 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679877 8.326096 6.620459 4.728341 27 C 5.219295 5.885457 7.081119 5.345132 4.121073 28 C 7.360711 7.820492 9.434410 7.690333 5.975667 29 C 6.581721 7.151253 8.351121 6.619107 5.506200 30 C 7.542749 8.031665 9.450548 7.694310 6.305569 31 C 8.916924 9.357402 10.751285 8.998540 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144830 5.084999 3.426304 5.605988 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920043 6.387467 5.616460 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818400 8.580530 6.945456 4.859429 46 H 4.566112 5.328923 6.253259 4.559632 3.714014 47 H 8.300352 8.701552 10.409958 8.675424 6.872128 48 H 7.044676 7.611708 8.613045 6.933273 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286140 6.827746 4.503042 4.967809 22 C 6.654631 7.289122 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797892 1.469647 9.267842 9.165723 25 C 4.878311 4.314084 7.253569 5.543563 5.039922 26 C 9.117100 9.143456 2.509658 10.483535 10.510191 27 C 8.136397 7.597776 2.481219 9.433180 8.964640 28 C 10.316846 10.141708 3.778426 11.674838 11.520459 29 C 9.457588 8.766775 3.760659 10.737417 10.123228 30 C 10.474938 9.978197 4.270776 11.795606 11.350207 31 C 11.821725 11.197360 5.699034 13.127677 12.559274 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891523 4.123423 4.789266 4.167405 5.117063 35 H 4.547008 3.839365 4.089927 5.565105 4.988113 36 H 3.345350 3.003216 5.342258 4.126974 3.842811 37 H 4.526217 4.631122 4.294149 5.487939 5.574456 38 H 4.015139 2.892897 4.929591 5.068692 4.212575 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781836 7.101115 4.363321 5.343291 43 H 7.573202 8.328465 2.219827 8.915729 9.582054 44 H 5.764071 4.861777 7.957789 6.324347 5.492402 45 H 9.227923 9.524076 2.744105 10.599320 10.867127 46 H 7.388433 6.654077 2.669063 8.637349 8.005637 47 H 11.240177 11.164341 4.653813 12.608161 12.542961 48 H 9.807935 8.861076 4.628224 11.031351 10.182040 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831952 2.536957 9.801343 0.000000 25 C 2.089372 7.653759 5.590006 7.959520 0.000000 26 C 8.831376 3.022847 11.093197 1.402964 9.029189 27 C 8.055372 3.775693 9.774203 1.402382 7.837849 28 C 9.883826 4.406272 12.200370 2.424425 9.869634 29 C 9.194288 4.956927 11.009053 2.425332 8.787765 30 C 10.053211 5.215040 12.167416 2.801321 9.763633 31 C 11.285974 6.619655 13.438931 4.229598 10.848311 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200708 3.813816 6.125282 4.665758 3.870579 34 H 2.644134 4.597202 5.107105 6.059890 4.134403 35 H 6.395687 4.867235 5.722395 4.890386 6.516175 36 H 6.130333 5.780775 4.311370 6.390271 6.561046 37 H 6.992463 4.639004 5.928882 5.348567 7.579846 38 H 3.676106 5.656103 5.115235 5.628941 3.138567 39 H 4.673288 7.271877 3.372147 7.420731 4.257630 40 H 5.014880 8.509363 2.162193 9.983303 6.292920 41 H 5.752469 9.428398 2.144692 9.837585 5.504522 42 H 1.081204 6.933269 5.138544 8.219856 3.149161 43 H 7.602231 1.080621 9.816621 2.946992 8.460020 44 H 3.135160 8.472850 6.176517 8.523580 1.081474 45 H 8.938735 2.724626 11.328468 2.165072 9.361472 46 H 7.495474 4.041940 8.879635 2.146510 7.179472 47 H 10.709683 5.065161 13.184782 3.407462 10.753446 48 H 9.557885 5.899373 11.170664 3.408667 8.934252 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701886 5.033320 6.817912 6.267577 7.067051 34 H 7.053714 6.561749 8.284146 7.868308 8.649483 35 H 6.246462 4.652231 7.182040 5.841662 7.013054 36 H 7.700588 6.336370 8.755501 7.577684 8.706252 37 H 6.539015 5.499004 7.627068 6.752637 7.724399 38 H 6.922309 5.333507 7.787596 6.409660 7.568131 39 H 8.795612 7.042534 9.686069 8.119186 9.389367 40 H 11.140722 10.255904 12.380700 11.587579 12.590584 41 H 11.208401 9.504662 12.145447 10.585479 11.866433 42 H 9.152793 8.599537 10.284866 9.794131 10.582117 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590795 8.255345 10.319916 9.086088 10.091694 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387743 3.255225 0.000000 34 H 10.014025 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263550 4.742529 0.000000 36 H 9.983776 2.497023 4.715379 4.521863 1.776177 37 H 9.030432 2.473889 4.856453 4.871169 1.774211 38 H 8.739425 4.031682 2.596255 3.461022 3.486425 39 H 10.539910 4.317401 4.524858 4.582935 3.537711 40 H 13.949308 4.492492 6.144177 4.647854 6.435116 41 H 13.012464 5.803937 6.595763 6.117199 5.550282 42 H 11.860672 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653326 5.377856 5.923690 44 H 11.080733 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852262 7.031732 6.730748 46 H 4.595074 5.568999 4.603985 6.095400 3.760369 47 H 2.674790 8.952424 7.677656 9.100730 8.212679 48 H 2.674674 8.044444 6.794658 8.420438 6.039884 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929334 6.131870 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655062 43 H 6.816023 5.599298 6.650640 8.332473 9.349279 44 H 7.244550 8.325996 3.662061 4.639133 7.108606 45 H 8.028960 6.785746 7.414469 9.288290 11.167956 46 H 5.482120 4.845321 4.478991 6.044105 9.511432 47 H 9.751565 8.559781 8.797381 10.735298 13.276253 48 H 7.808055 7.138980 6.533398 8.108685 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473609 7.597079 0.000000 44 H 5.766183 4.166474 9.281409 0.000000 45 H 11.638144 9.138485 2.245585 10.004361 0.000000 46 H 8.497668 8.098954 4.796305 7.573906 4.297090 47 H 13.190344 11.064167 4.696870 11.209093 2.451697 48 H 10.539249 10.243477 6.345035 9.119161 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639115195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1530 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2051 78. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000002913 -0.000001952 2 9 0.000000294 -0.000002233 -0.000000735 3 9 -0.000000137 0.000001185 -0.000000232 4 8 -0.000000165 0.000001341 0.000000562 5 7 -0.000000143 -0.000001055 0.000002902 6 7 -0.000000006 -0.000000241 -0.000001201 7 7 -0.000000114 0.000000306 0.000003328 8 7 -0.000000065 -0.000001270 0.000004890 9 7 -0.000000309 0.000002446 0.000000021 10 6 -0.000000023 0.000000002 0.000000088 11 6 0.000000166 -0.000000383 -0.000001513 12 6 0.000000139 -0.000001384 0.000001181 13 6 -0.000000049 0.000000353 -0.000000027 14 6 0.000000035 0.000001030 -0.000002652 15 6 0.000000246 -0.000000936 -0.000001595 16 6 0.000000123 -0.000000792 -0.000000413 17 6 -0.000000201 0.000001779 0.000000331 18 6 0.000000201 -0.000001013 -0.000001458 19 6 0.000000097 -0.000000554 -0.000000470 20 6 -0.000000253 0.000002097 0.000000229 21 6 -0.000000064 -0.000001701 0.000003488 22 6 0.000000412 -0.000002573 -0.000001654 23 6 -0.000000098 0.000000913 -0.000000156 24 6 0.000000113 -0.000000315 -0.000001094 25 6 -0.000000392 0.000000248 0.000004809 26 6 0.000000153 -0.000001154 -0.000001153 27 6 -0.000000073 0.000001239 -0.000000675 28 6 0.000000111 -0.000000440 -0.000000856 29 6 -0.000000239 0.000001940 -0.000000390 30 6 -0.000000153 0.000001109 -0.000000525 31 6 -0.000000136 0.000001883 -0.000000239 32 1 0.000000266 -0.000001282 -0.000002011 33 1 0.000000092 -0.000001396 0.000001339 34 1 0.000000224 -0.000002366 0.000000788 35 1 -0.000000101 0.000001924 -0.000002259 36 1 -0.000000009 0.000001443 -0.000002710 37 1 0.000000130 0.000000686 -0.000003822 38 1 -0.000000266 0.000001420 0.000001693 39 1 -0.000000343 0.000002690 0.000000602 40 1 0.000000211 -0.000001469 -0.000000799 41 1 -0.000000403 0.000003227 0.000000481 42 1 0.000000189 -0.000002898 0.000003089 43 1 0.000000531 -0.000003495 -0.000001793 44 1 -0.000000419 0.000001012 0.000005643 45 1 0.000000356 -0.000002348 -0.000001416 46 1 -0.000000167 0.000001862 -0.000000607 47 1 0.000000190 -0.000001078 -0.000000940 48 1 -0.000000343 0.000003153 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000027 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= -2.09D-11 DEPred=-2.70D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.12762691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70477 0.29523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 -0.00000 2.15791 A42 2.13397 0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 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0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10211 0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04303 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 0.00000 -0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 -0.00000 -0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 -0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 -0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 -0.00000 0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 0.00000 -0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 0.00000 -0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 -0.00000 0.00000 -0.00000 1.12699 D55 -0.97566 -0.00000 -0.00000 0.00000 -0.00000 -0.97566 D56 -3.06429 -0.00000 -0.00000 0.00000 -0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D87 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12420 -0.00000 -0.00001 0.00000 -0.00001 -3.12421 D90 0.01757 -0.00000 -0.00001 0.00000 -0.00001 0.01757 D91 0.01578 -0.00000 -0.00001 0.00000 -0.00001 0.01577 D92 -3.12563 -0.00000 -0.00001 0.00000 -0.00001 -3.12564 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D106 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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=-3.597907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699198 2.560513 2 9 0 -3.564199 -1.141132 1.726120 3 9 0 -6.997827 -1.095858 -1.446821 4 8 0 -0.865135 0.299098 -1.248623 5 7 0 -2.138680 2.031014 0.744895 6 7 0 1.551830 -1.018685 0.226079 7 7 0 -1.836900 2.740394 -0.362835 8 7 0 -3.519351 3.728120 0.763289 9 7 0 8.662029 0.908791 -1.677660 10 6 0 -1.555350 -0.206457 -0.134780 11 6 0 -0.883255 -1.559375 0.254231 12 6 0 -1.436220 0.798079 1.034076 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800261 -2.502912 -0.946767 15 6 0 0.480488 -1.380398 0.864383 16 6 0 -3.962136 -0.902166 0.458142 17 6 0 -3.507677 -0.230948 -1.770222 18 6 0 2.651606 -0.963627 1.052159 19 6 0 -5.296487 -1.126413 0.164186 20 6 0 -4.838471 -0.441994 -2.116403 21 6 0 -3.143244 2.630368 1.400115 22 6 0 2.402605 -1.301818 2.359316 23 6 0 -5.711751 -0.886719 -1.136786 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694756 3.745798 -0.308730 26 6 0 5.110007 -0.509833 1.272884 27 6 0 4.036715 -0.229521 -0.871121 28 6 0 6.322523 -0.131810 0.722076 29 6 0 5.244357 0.149990 -1.433813 30 6 0 6.396693 0.200983 -0.638266 31 6 0 7.645462 0.591193 -1.211230 32 1 0 -1.524014 -2.012515 1.016875 33 1 0 -0.379403 1.029943 1.189489 34 1 0 -1.852702 0.390283 1.955062 35 1 0 -0.145846 -2.084463 -1.712889 36 1 0 -1.791230 -2.664032 -1.378797 37 1 0 -0.399245 -3.470729 -0.634983 38 1 0 -1.068407 1.252698 -1.303741 39 1 0 -2.801787 0.108814 -2.519679 40 1 0 -5.983362 -1.475465 0.925903 41 1 0 -5.196849 -0.267905 -3.124661 42 1 0 -3.555723 2.243196 2.321506 43 1 0 3.085090 -1.341511 3.196204 44 1 0 -2.716505 4.514510 -1.069121 45 1 0 5.073560 -0.764669 2.326784 46 1 0 3.139898 -0.270802 -1.478742 47 1 0 7.214252 -0.092824 1.338414 48 1 0 5.301325 0.407650 -2.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055916 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712128 3.122983 4.815568 7 N 5.912203 4.734294 6.521274 2.772882 1.349577 8 N 7.136057 4.963736 6.344694 4.780256 2.187867 9 N 9.345861 12.855682 15.789331 9.556289 11.125802 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653923 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832484 3.015991 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657661 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937867 3.808896 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124284 5.859812 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636036 11.128794 5.189849 6.622871 25 C 7.053727 5.364572 6.576724 4.013808 2.088021 26 C 4.698072 8.708951 12.423360 6.535648 7.699230 27 C 4.973002 8.083972 11.083460 4.944703 6.771782 28 C 6.072588 9.988700 13.530160 7.465371 8.733286 29 C 6.289889 9.446843 12.305421 6.114117 7.924283 30 C 6.761257 10.325259 13.481421 7.288094 8.838254 31 C 8.185533 11.716889 14.742034 8.515691 10.081118 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256710 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939817 6.928042 2.532643 5.191265 36 H 4.786748 3.886278 5.438056 3.107207 5.164712 37 H 3.830537 4.584623 7.059771 3.847753 5.932864 38 H 5.192020 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843721 3.436310 6.098987 4.874894 2.130430 43 H 2.445228 6.812808 11.103298 6.168660 6.683607 44 H 7.988073 6.365395 7.067433 4.607547 3.129264 45 H 4.428416 8.666799 12.651804 7.013076 7.895228 46 H 4.905286 7.481547 10.171293 4.051917 6.173030 47 H 6.770905 10.836249 14.517121 8.492518 9.609386 48 H 7.114108 9.936739 12.434215 6.290333 8.272129 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608831 10.738298 12.739422 0.000000 10 C 3.231796 2.969042 4.488288 10.393223 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589141 2.425797 3.605261 10.456595 1.545803 13 C 4.669998 3.409158 4.386775 11.831895 1.533403 14 C 3.018415 5.376603 7.010244 10.085081 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661408 12.931000 2.574527 17 C 5.495850 3.687968 4.700323 12.223311 2.546930 18 C 1.376571 5.989046 7.757362 6.861708 4.436284 19 C 6.849444 5.215236 5.204193 14.225843 3.864169 20 C 6.830501 4.712963 5.236656 13.574999 3.842030 21 C 6.061160 2.196960 1.323656 12.320754 3.595119 22 C 2.314018 6.459334 7.932033 7.769450 4.804762 23 C 7.391511 5.363713 5.451023 14.495584 4.329254 24 C 2.453373 6.717376 8.618582 5.392281 5.550726 25 C 6.404671 1.322755 1.352588 11.785548 4.116895 26 C 3.743709 7.842135 9.627345 4.830638 6.819131 27 C 2.828654 6.601372 8.684950 4.831126 5.640384 28 C 4.877712 8.717957 10.571814 3.509255 7.924687 29 C 4.213763 7.615865 9.717658 3.509376 6.931851 30 C 5.070245 8.620704 10.617579 2.590961 7.978377 31 C 6.464512 9.759818 11.764017 1.162684 9.297846 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975685 2.731235 4.161860 9.485922 2.159913 34 H 4.070062 3.300896 3.916529 11.136654 2.193617 35 H 2.788831 5.287868 7.162270 9.302659 2.829140 36 H 4.056950 5.499280 6.959494 11.051018 2.764578 37 H 3.249714 6.381141 7.969546 10.118007 3.498893 38 H 3.790141 1.920709 4.050612 9.743688 1.932024 39 H 5.269195 3.536692 4.938841 11.522501 2.709380 40 H 7.581393 6.052063 5.759783 15.064883 4.726809 41 H 7.572041 5.288365 5.822231 13.983809 4.712078 42 H 6.412314 3.226026 2.152757 12.924682 4.004451 43 H 3.358086 7.318107 8.674035 7.740843 5.823872 44 H 7.107213 2.102387 2.149581 11.951676 4.950637 45 H 4.108536 8.202072 9.821802 5.631443 7.093190 46 H 2.446979 5.922928 8.084781 5.650216 4.884233 47 H 5.844445 9.635598 11.407920 3.492276 8.893208 48 H 4.842405 7.804106 9.969362 3.492706 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938687 5.581602 7.045896 5.325876 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679877 8.326095 6.620460 4.728341 27 C 5.219295 5.885470 7.081124 5.345126 4.121074 28 C 7.360711 7.820494 9.434411 7.690333 5.975667 29 C 6.581722 7.151266 8.351126 6.619102 5.506200 30 C 7.542749 8.031673 9.450551 7.694308 6.305569 31 C 8.916925 9.357411 10.751289 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387466 5.616461 43 H 4.944738 5.449301 7.188720 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818395 8.580527 6.945459 4.859429 46 H 4.566112 5.328941 6.253266 4.559624 3.714014 47 H 8.300352 8.701551 10.409957 8.675425 6.872128 48 H 7.044676 7.611725 8.613051 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286138 6.827749 4.503041 4.967807 22 C 6.654631 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797892 1.469647 9.267844 9.165724 25 C 4.878311 4.314083 7.253571 5.543563 5.039921 26 C 9.117100 9.143455 2.509658 10.483535 10.510190 27 C 8.136401 7.597779 2.481219 9.433183 8.964642 28 C 10.316847 10.141707 3.778426 11.674839 11.520459 29 C 9.457592 8.766778 3.760659 10.737421 10.123231 30 C 10.474941 9.978198 4.270776 11.795608 11.350208 31 C 11.821729 11.197362 5.699034 13.127680 12.559276 32 H 2.736694 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891523 4.123423 4.789269 4.167405 5.117063 35 H 4.547007 3.839364 4.089926 5.565103 4.988112 36 H 3.345348 3.003216 5.342257 4.126972 3.842811 37 H 4.526216 4.631123 4.294148 5.487938 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781834 7.101119 4.363319 5.343288 43 H 7.573203 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861777 7.957791 6.324347 5.492402 45 H 9.227921 9.524072 2.744105 10.599319 10.867124 46 H 7.388439 6.654082 2.669063 8.637353 8.005641 47 H 11.240177 11.164339 4.653813 12.608161 12.542959 48 H 9.807941 8.861082 4.628225 11.031356 10.182044 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831958 2.536957 9.801343 0.000000 25 C 2.089372 7.653756 5.590005 7.959525 0.000000 26 C 8.831376 3.022846 11.093197 1.402964 9.029188 27 C 8.055389 3.775693 9.774206 1.402382 7.837866 28 C 9.883830 4.406271 12.200369 2.424425 9.869636 29 C 9.194307 4.956927 11.009056 2.425332 8.787785 30 C 10.053223 5.215040 12.167417 2.801321 9.763644 31 C 11.285988 6.619655 13.438933 4.229598 10.848325 32 H 4.932052 4.210176 4.841778 5.685542 6.023789 33 H 3.200708 3.813814 6.125282 4.665764 3.870579 34 H 2.644134 4.597202 5.107105 6.059895 4.134403 35 H 6.395687 4.867236 5.722394 4.890385 6.516176 36 H 6.130331 5.780775 4.311369 6.390269 6.561046 37 H 6.992463 4.639006 5.928881 5.348564 7.579846 38 H 3.676106 5.656100 5.115235 5.628943 3.138567 39 H 4.673286 7.271875 3.372147 7.420730 4.257628 40 H 5.014879 8.509364 2.162193 9.983305 6.292920 41 H 5.752467 9.428398 2.144692 9.837585 5.504521 42 H 1.081204 6.933269 5.138541 8.219863 3.149161 43 H 7.602230 1.080621 9.816621 2.946992 8.460017 44 H 3.135160 8.472847 6.176517 8.523586 1.081474 45 H 8.938728 2.724626 11.328466 2.165072 9.361462 46 H 7.495497 4.041941 8.879639 2.146510 7.179498 47 H 10.709683 5.065161 13.184781 3.407462 10.753444 48 H 9.557910 5.899373 11.170667 3.408667 8.934279 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701885 5.033336 6.817915 6.267593 7.067061 34 H 7.053715 6.561760 8.284149 7.868320 8.649491 35 H 6.246462 4.652225 7.182040 5.841657 7.013052 36 H 7.700588 6.336365 8.755501 7.577680 8.706249 37 H 6.539016 5.498995 7.627068 6.752628 7.724394 38 H 6.922306 5.333517 7.787595 6.409671 7.568136 39 H 8.795609 7.042537 9.686067 8.119189 9.389369 40 H 11.140722 10.255907 12.380702 11.587582 12.590587 41 H 11.208400 9.504664 12.145445 10.585481 11.866433 42 H 9.152795 8.599553 10.284871 9.794148 10.582129 43 H 2.913955 4.322643 4.250371 5.322036 5.296146 44 H 9.590793 8.255363 10.319917 9.086108 10.091706 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387754 3.255224 0.000000 34 H 10.014034 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030426 2.473889 4.856454 4.871169 1.774211 38 H 8.739432 4.031682 2.596255 3.461022 3.486426 39 H 10.539912 4.317402 4.524858 4.582935 3.537711 40 H 13.949311 4.492492 6.144177 4.647854 6.435115 41 H 13.012465 5.803939 6.595762 6.117198 5.550281 42 H 11.860686 4.892952 3.583636 2.543196 6.828779 43 H 6.630069 5.142330 4.653323 5.377856 5.923691 44 H 11.080748 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852255 7.031727 6.730751 46 H 4.595074 5.568999 4.604007 6.095416 3.760359 47 H 2.674790 8.952424 7.677656 9.100731 8.212680 48 H 2.674674 8.044443 6.794678 8.420453 6.039876 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506688 5.344256 4.655060 43 H 6.816024 5.599300 6.650636 8.332471 9.349280 44 H 7.244550 8.325996 3.662061 4.639132 7.108607 45 H 8.028963 6.785752 7.414462 9.288286 11.167955 46 H 5.482113 4.845307 4.479008 6.044111 9.511436 47 H 9.751566 8.559783 8.797378 10.735296 13.276253 48 H 7.808048 7.138967 6.533414 8.108690 11.938670 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473609 7.597079 0.000000 44 H 5.766181 4.166474 9.281405 0.000000 45 H 11.638141 9.138479 2.245584 10.004350 0.000000 46 H 8.497671 8.098976 4.796305 7.573932 4.297090 47 H 13.190342 11.064168 4.696870 11.209090 2.451697 48 H 10.539253 10.243500 6.345035 9.119190 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637829506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3182 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000002911 -0.000001946 2 9 0.000000298 -0.000002227 -0.000000723 3 9 -0.000000122 0.000001189 -0.000000227 4 8 -0.000000189 0.000001353 0.000000560 5 7 -0.000000072 -0.000001012 0.000002768 6 7 0.000000057 -0.000000173 -0.000001258 7 7 -0.000000206 0.000000281 0.000003437 8 7 -0.000000124 -0.000001162 0.000004875 9 7 -0.000000247 0.000002473 -0.000000003 10 6 -0.000000012 0.000000020 0.000000087 11 6 0.000000135 -0.000000363 -0.000001558 12 6 0.000000093 -0.000001326 0.000001211 13 6 -0.000000031 0.000000335 -0.000000014 14 6 0.000000034 0.000001017 -0.000002653 15 6 0.000000207 -0.000000988 -0.000001546 16 6 0.000000114 -0.000000800 -0.000000413 17 6 -0.000000218 0.000001779 0.000000308 18 6 0.000000196 -0.000001066 -0.000001356 19 6 0.000000086 -0.000000548 -0.000000487 20 6 -0.000000250 0.000002094 0.000000235 21 6 -0.000000005 -0.000001794 0.000003528 22 6 0.000000387 -0.000002577 -0.000001675 23 6 -0.000000099 0.000000913 -0.000000153 24 6 0.000000102 -0.000000322 -0.000001069 25 6 -0.000000296 0.000000172 0.000004756 26 6 0.000000230 -0.000001154 -0.000001141 27 6 -0.000000074 0.000001255 -0.000000716 28 6 0.000000124 -0.000000415 -0.000000980 29 6 -0.000000113 0.000001971 -0.000000353 30 6 -0.000000051 0.000001142 -0.000000533 31 6 -0.000000400 0.000001792 -0.000000127 32 1 0.000000261 -0.000001283 -0.000002000 33 1 0.000000086 -0.000001404 0.000001338 34 1 0.000000228 -0.000002376 0.000000799 35 1 -0.000000097 0.000001930 -0.000002260 36 1 -0.000000013 0.000001443 -0.000002710 37 1 0.000000136 0.000000680 -0.000003818 38 1 -0.000000256 0.000001410 0.000001680 39 1 -0.000000342 0.000002684 0.000000599 40 1 0.000000213 -0.000001464 -0.000000797 41 1 -0.000000397 0.000003224 0.000000483 42 1 0.000000168 -0.000002906 0.000003134 43 1 0.000000508 -0.000003487 -0.000001828 44 1 -0.000000433 0.000001028 0.000005635 45 1 0.000000349 -0.000002374 -0.000001425 46 1 -0.000000191 0.000001878 -0.000000614 47 1 0.000000159 -0.000001103 -0.000000947 48 1 -0.000000369 0.000003170 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 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 0.000000020 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.91D-11 DEPred=-3.60D-12 R=-8.09D+00 Trust test=-8.09D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-5.32887552D-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: 0.61457 0.38543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 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3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.264302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699205 2.560511 2 9 0 -3.564199 -1.141128 1.726122 3 9 0 -6.997829 -1.095855 -1.446816 4 8 0 -0.865136 0.299094 -1.248626 5 7 0 -2.138676 2.031013 0.744892 6 7 0 1.551829 -1.018686 0.226079 7 7 0 -1.836898 2.740392 -0.362841 8 7 0 -3.519345 3.728122 0.763287 9 7 0 8.662025 0.908802 -1.677656 10 6 0 -1.555350 -0.206459 -0.134782 11 6 0 -0.883256 -1.559377 0.254231 12 6 0 -1.436217 0.798078 1.034072 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800263 -2.502916 -0.946767 15 6 0 0.480487 -1.380401 0.864382 16 6 0 -3.962136 -0.902164 0.458144 17 6 0 -3.507679 -0.230951 -1.770222 18 6 0 2.651605 -0.963630 1.052159 19 6 0 -5.296487 -1.126409 0.164189 20 6 0 -4.838473 -0.441995 -2.116401 21 6 0 -3.143237 2.630370 1.400113 22 6 0 2.402605 -1.301824 2.359315 23 6 0 -5.711753 -0.886717 -1.136782 24 6 0 3.948689 -0.565170 0.487653 25 6 0 -2.694752 3.745797 -0.308734 26 6 0 5.110007 -0.509837 1.272884 27 6 0 4.036713 -0.229515 -0.871119 28 6 0 6.322522 -0.131811 0.722077 29 6 0 5.244355 0.149999 -1.433810 30 6 0 6.396691 0.200988 -0.638263 31 6 0 7.645459 0.591202 -1.211226 32 1 0 -1.524015 -2.012516 1.016875 33 1 0 -0.379400 1.029942 1.189484 34 1 0 -1.852698 0.390284 1.955060 35 1 0 -0.145847 -2.084467 -1.712889 36 1 0 -1.791231 -2.664035 -1.378797 37 1 0 -0.399248 -3.470733 -0.634982 38 1 0 -1.068407 1.252694 -1.303745 39 1 0 -2.801788 0.108810 -2.519680 40 1 0 -5.983363 -1.475459 0.925908 41 1 0 -5.196852 -0.267908 -3.124659 42 1 0 -3.555715 2.243200 2.321506 43 1 0 3.085090 -1.341519 3.196203 44 1 0 -2.716501 4.514508 -1.069127 45 1 0 5.073560 -0.764679 2.326783 46 1 0 3.139895 -0.270793 -1.478740 47 1 0 7.214252 -0.092829 1.338414 48 1 0 5.301322 0.407664 -2.486064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595131 4.267119 6.292463 0.000000 5 N 5.055919 3.613503 6.179988 2.931819 0.000000 6 N 2.560020 5.332810 8.712128 3.122982 4.815564 7 N 5.912207 4.734292 6.521273 2.772882 1.349577 8 N 7.136060 4.963734 6.344695 4.780257 2.187867 9 N 9.345860 12.855678 15.789331 9.556286 11.125792 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653927 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968648 4.388115 5.657659 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937870 3.808895 6.070225 4.200049 1.340778 22 C 1.710430 6.002458 10.143826 5.124286 5.859812 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128794 5.189849 6.622866 25 C 7.053731 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708949 12.423360 6.535649 7.699227 27 C 4.973002 8.083969 11.083460 4.944700 6.771773 28 C 6.072588 9.988697 13.530160 7.465371 8.733281 29 C 6.289889 9.446840 12.305421 6.114114 7.924273 30 C 6.761257 10.325256 13.481421 7.288093 8.838246 31 C 8.185532 11.716886 14.742034 8.515689 10.081109 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256715 3.891589 7.434560 2.591227 2.072404 34 H 3.393046 2.308001 6.344584 3.353684 2.058709 35 H 4.383497 4.939819 6.928045 2.532643 5.191265 36 H 4.786746 3.886281 5.438058 3.107206 5.164712 37 H 3.830534 4.584625 7.059772 3.847753 5.932864 38 H 5.192024 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846039 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441590 42 H 5.843723 3.436310 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168662 6.683609 44 H 7.988077 6.365393 7.067431 4.607547 3.129264 45 H 4.428416 8.666798 12.651804 7.013079 7.895228 46 H 4.905286 7.481544 10.171293 4.051913 6.173019 47 H 6.770905 10.836247 14.517121 8.492519 9.609382 48 H 7.114108 9.936736 12.434215 6.290329 8.272116 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608831 10.738289 12.739409 0.000000 10 C 3.231794 2.969042 4.488288 10.393220 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589137 2.425797 3.605261 10.456587 1.545803 13 C 4.669997 3.409157 4.386776 11.831893 1.533403 14 C 3.018417 5.376602 7.010244 10.085084 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520076 4.296378 4.661408 12.930997 2.574527 17 C 5.495850 3.687968 4.700326 12.223310 2.546930 18 C 1.376571 5.989045 7.757359 6.861708 4.436283 19 C 6.849443 5.215234 5.204193 14.225841 3.864169 20 C 6.830501 4.712962 5.236658 13.574999 3.842030 21 C 6.061156 2.196960 1.323656 12.320742 3.595120 22 C 2.314019 6.459336 7.932033 7.769449 4.804763 23 C 7.391510 5.363712 5.451024 14.495583 4.329254 24 C 2.453373 6.717373 8.618576 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785537 4.116895 26 C 3.743709 7.842134 9.627341 4.830638 6.819130 27 C 2.828654 6.601363 8.684940 4.831126 5.640380 28 C 4.877712 8.717954 10.571808 3.509255 7.924685 29 C 4.213763 7.615855 9.717645 3.509376 6.931848 30 C 5.070245 8.620697 10.617569 2.590961 7.978374 31 C 6.464512 9.759809 11.764005 1.162684 9.297843 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975680 2.731236 4.161859 9.485912 2.159913 34 H 4.070058 3.300896 3.916529 11.136646 2.193617 35 H 2.788833 5.287868 7.162271 9.302662 2.829140 36 H 4.056951 5.499279 6.959495 11.051021 2.764578 37 H 3.249717 6.381141 7.969546 10.118012 3.498893 38 H 3.790141 1.920709 4.050613 9.743684 1.932024 39 H 5.269196 3.536692 4.938844 11.522500 2.709380 40 H 7.581393 6.052061 5.759782 15.064881 4.726809 41 H 7.572041 5.288364 5.822234 13.983810 4.712078 42 H 6.412310 3.226026 2.152757 12.924669 4.004452 43 H 3.358086 7.318111 8.674036 7.740843 5.823873 44 H 7.107211 2.102387 2.149581 11.951665 4.950637 45 H 4.108536 8.202074 9.821802 5.631443 7.093191 46 H 2.446979 5.922916 8.084768 5.650215 4.884228 47 H 5.844445 9.635596 11.407915 3.492276 8.893207 48 H 4.842405 7.804093 9.969347 3.492706 7.274587 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581597 7.045895 5.325877 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679874 8.326095 6.620461 4.728341 27 C 5.219295 5.885462 7.081122 5.345130 4.121074 28 C 7.360711 7.820490 9.434410 7.690334 5.975667 29 C 6.581722 7.151257 8.351124 6.619106 5.506200 30 C 7.542749 8.031666 9.450549 7.694310 6.305569 31 C 8.916924 9.357404 10.751287 8.998540 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144831 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616459 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356939 6.818395 8.580528 6.945459 4.859429 46 H 4.566112 5.328931 6.253263 4.559628 3.714014 47 H 8.300352 8.701548 10.409956 8.675426 6.872128 48 H 7.044676 7.611715 8.613049 6.933270 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286140 6.827746 4.503041 4.967809 22 C 6.654630 7.289122 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797892 1.469648 9.267843 9.165724 25 C 4.878310 4.314084 7.253570 5.543562 5.039921 26 C 9.117099 9.143455 2.509658 10.483534 10.510191 27 C 8.136399 7.597778 2.481219 9.433182 8.964642 28 C 10.316845 10.141707 3.778426 11.674838 11.520459 29 C 9.457590 8.766777 3.760659 10.737419 10.123231 30 C 10.474939 9.978198 4.270776 11.795606 11.350208 31 C 11.821726 11.197361 5.699034 13.127678 12.559276 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891524 4.123423 4.789265 4.167405 5.117064 35 H 4.547009 3.839365 4.089927 5.565105 4.988113 36 H 3.345350 3.003215 5.342258 4.126974 3.842811 37 H 4.526217 4.631122 4.294149 5.487939 5.574456 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781837 7.101114 4.363321 5.343291 43 H 7.573202 8.328465 2.219827 8.915728 9.582054 44 H 5.764070 4.861777 7.957790 6.324345 5.492402 45 H 9.227921 9.524073 2.744105 10.599318 10.867125 46 H 7.388437 6.654081 2.669063 8.637352 8.005641 47 H 11.240175 11.164340 4.653813 12.608159 12.542960 48 H 9.807938 8.861080 4.628224 11.031354 10.182043 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831952 2.536957 9.801343 0.000000 25 C 2.089372 7.653758 5.590004 7.959521 0.000000 26 C 8.831372 3.022846 11.093197 1.402964 9.029186 27 C 8.055378 3.775693 9.774205 1.402382 7.837857 28 C 9.883824 4.406271 12.200369 2.424425 9.869632 29 C 9.194295 4.956927 11.009055 2.425332 8.787774 30 C 10.053213 5.215040 12.167417 2.801321 9.763636 31 C 11.285977 6.619655 13.438933 4.229598 10.848315 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200708 3.813816 6.125282 4.665758 3.870579 34 H 2.644134 4.597201 5.107105 6.059890 4.134403 35 H 6.395687 4.867235 5.722396 4.890386 6.516176 36 H 6.130333 5.780775 4.311371 6.390271 6.561046 37 H 6.992463 4.639005 5.928882 5.348567 7.579847 38 H 3.676107 5.656103 5.115234 5.628942 3.138568 39 H 4.673289 7.271876 3.372147 7.420731 4.257630 40 H 5.014879 8.509363 2.162193 9.983304 6.292918 41 H 5.752470 9.428398 2.144692 9.837585 5.504522 42 H 1.081204 6.933267 5.138544 8.219856 3.149161 43 H 7.602230 1.080621 9.816621 2.946992 8.460020 44 H 3.135160 8.472850 6.176516 8.523582 1.081474 45 H 8.938727 2.724626 11.328467 2.165072 9.361464 46 H 7.495485 4.041941 8.879638 2.146510 7.179486 47 H 10.709678 5.065161 13.184781 3.407462 10.753441 48 H 9.557895 5.899373 11.170667 3.408667 8.934265 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389081 33 H 5.701882 5.033326 6.817910 6.267582 7.067052 34 H 7.053711 6.561753 8.284144 7.868312 8.649484 35 H 6.246463 4.652229 7.182041 5.841660 7.013054 36 H 7.700589 6.336368 8.755502 7.577683 8.706252 37 H 6.539017 5.499001 7.627070 6.752635 7.724399 38 H 6.922307 5.333513 7.787595 6.409665 7.568133 39 H 8.795611 7.042536 9.686068 8.119189 9.389369 40 H 11.140721 10.255906 12.380700 11.587580 12.590585 41 H 11.208401 9.504664 12.145446 10.585481 11.866434 42 H 9.152789 8.599542 10.284863 9.794136 10.582119 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590792 8.255354 10.319914 9.086097 10.091698 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387745 3.255225 0.000000 34 H 10.014026 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263550 4.742529 0.000000 36 H 9.983776 2.497023 4.715379 4.521863 1.776177 37 H 9.030431 2.473889 4.856454 4.871169 1.774211 38 H 8.739428 4.031682 2.596255 3.461022 3.486425 39 H 10.539912 4.317400 4.524858 4.582935 3.537711 40 H 13.949309 4.492492 6.144177 4.647854 6.435117 41 H 13.012465 5.803937 6.595762 6.117199 5.550282 42 H 11.860674 4.892953 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653325 5.377855 5.923690 44 H 11.080738 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852255 7.031726 6.730750 46 H 4.595074 5.568999 4.603994 6.095407 3.760365 47 H 2.674790 8.952424 7.677652 9.100726 8.212681 48 H 2.674674 8.044444 6.794665 8.420444 6.039881 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406570 0.000000 40 H 4.929335 6.131870 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344259 4.655061 43 H 6.816023 5.599299 6.650639 8.332472 9.349278 44 H 7.244549 8.325996 3.662061 4.639133 7.108604 45 H 8.028962 6.785751 7.414465 9.288288 11.167954 46 H 5.482117 4.845315 4.479000 6.044109 9.511435 47 H 9.751567 8.559785 8.797379 10.735297 13.276252 48 H 7.808052 7.138975 6.533406 8.108689 11.938669 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473609 7.597077 0.000000 44 H 5.766182 4.166474 9.281409 0.000000 45 H 11.638143 9.138476 2.245585 10.004353 0.000000 46 H 8.497671 8.098964 4.796305 7.573920 4.297090 47 H 13.190344 11.064162 4.696870 11.209088 2.451697 48 H 10.539253 10.243486 6.345035 9.119176 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638967158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2264. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3378 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2264. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000429 -0.000002899 -0.000001949 2 9 0.000000292 -0.000002234 -0.000000738 3 9 -0.000000135 0.000001182 -0.000000235 4 8 -0.000000174 0.000001366 0.000000569 5 7 -0.000000084 -0.000001011 0.000002784 6 7 0.000000039 -0.000000208 -0.000001266 7 7 -0.000000192 0.000000290 0.000003461 8 7 -0.000000143 -0.000001171 0.000004865 9 7 -0.000000205 0.000002473 -0.000000026 10 6 -0.000000037 0.000000023 0.000000076 11 6 0.000000148 -0.000000369 -0.000001546 12 6 0.000000104 -0.000001318 0.000001200 13 6 -0.000000047 0.000000332 -0.000000016 14 6 0.000000029 0.000001020 -0.000002647 15 6 0.000000216 -0.000000972 -0.000001550 16 6 0.000000135 -0.000000795 -0.000000414 17 6 -0.000000208 0.000001785 0.000000326 18 6 0.000000187 -0.000001052 -0.000001368 19 6 0.000000092 -0.000000558 -0.000000476 20 6 -0.000000248 0.000002099 0.000000231 21 6 0.000000007 -0.000001814 0.000003501 22 6 0.000000385 -0.000002574 -0.000001653 23 6 -0.000000093 0.000000914 -0.000000157 24 6 0.000000085 -0.000000319 -0.000001083 25 6 -0.000000291 0.000000187 0.000004756 26 6 0.000000271 -0.000001138 -0.000001103 27 6 -0.000000054 0.000001262 -0.000000761 28 6 0.000000144 -0.000000372 -0.000001109 29 6 -0.000000010 0.000001958 -0.000000281 30 6 0.000000025 0.000001158 -0.000000583 31 6 -0.000000605 0.000001739 -0.000000028 32 1 0.000000262 -0.000001283 -0.000002005 33 1 0.000000085 -0.000001406 0.000001340 34 1 0.000000227 -0.000002377 0.000000802 35 1 -0.000000095 0.000001930 -0.000002265 36 1 -0.000000012 0.000001442 -0.000002712 37 1 0.000000136 0.000000681 -0.000003822 38 1 -0.000000253 0.000001402 0.000001683 39 1 -0.000000350 0.000002691 0.000000603 40 1 0.000000210 -0.000001472 -0.000000797 41 1 -0.000000399 0.000003228 0.000000485 42 1 0.000000161 -0.000002912 0.000003132 43 1 0.000000519 -0.000003485 -0.000001817 44 1 -0.000000430 0.000001032 0.000005639 45 1 0.000000333 -0.000002361 -0.000001410 46 1 -0.000000204 0.000001862 -0.000000615 47 1 0.000000134 -0.000001097 -0.000000932 48 1 -0.000000387 0.000003143 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000036 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= 5.00D-12 DEPred=-1.26D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.57312325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41549 0.58451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -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 0.000006 0.000004 NO Predicted change in Energy=-2.134127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699195 2.560514 2 9 0 -3.564200 -1.141132 1.726120 3 9 0 -6.997826 -1.095859 -1.446823 4 8 0 -0.865135 0.299099 -1.248622 5 7 0 -2.138681 2.031014 0.744896 6 7 0 1.551830 -1.018685 0.226080 7 7 0 -1.836901 2.740394 -0.362834 8 7 0 -3.519353 3.728120 0.763289 9 7 0 8.662029 0.908789 -1.677662 10 6 0 -1.555350 -0.206457 -0.134780 11 6 0 -0.883255 -1.559374 0.254232 12 6 0 -1.436220 0.798079 1.034076 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800261 -2.502912 -0.946766 15 6 0 0.480488 -1.380397 0.864383 16 6 0 -3.962136 -0.902167 0.458142 17 6 0 -3.507677 -0.230948 -1.770222 18 6 0 2.651607 -0.963627 1.052159 19 6 0 -5.296487 -1.126413 0.164185 20 6 0 -4.838470 -0.441995 -2.116404 21 6 0 -3.143246 2.630367 1.400115 22 6 0 2.402606 -1.301816 2.359316 23 6 0 -5.711751 -0.886720 -1.136787 24 6 0 3.948691 -0.565169 0.487653 25 6 0 -2.694757 3.745798 -0.308729 26 6 0 5.110008 -0.509835 1.272883 27 6 0 4.036715 -0.229519 -0.871121 28 6 0 6.322524 -0.131812 0.722074 29 6 0 5.244357 0.149991 -1.433813 30 6 0 6.396693 0.200982 -0.638267 31 6 0 7.645462 0.591191 -1.211231 32 1 0 -1.524014 -2.012515 1.016876 33 1 0 -0.379404 1.029944 1.189490 34 1 0 -1.852702 0.390283 1.955062 35 1 0 -0.145846 -2.084462 -1.712888 36 1 0 -1.791229 -2.664032 -1.378795 37 1 0 -0.399245 -3.470729 -0.634982 38 1 0 -1.068407 1.252699 -1.303740 39 1 0 -2.801786 0.108815 -2.519678 40 1 0 -5.983363 -1.475466 0.925902 41 1 0 -5.196848 -0.267906 -3.124662 42 1 0 -3.555725 2.243195 2.321506 43 1 0 3.085090 -1.341508 3.196205 44 1 0 -2.716506 4.514510 -1.069120 45 1 0 5.073562 -0.764673 2.326783 46 1 0 3.139897 -0.270798 -1.478742 47 1 0 7.214254 -0.092829 1.338411 48 1 0 5.301324 0.407653 -2.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055915 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332812 8.712128 3.122982 4.815569 7 N 5.912202 4.734294 6.521274 2.772882 1.349577 8 N 7.136056 4.963735 6.344694 4.780256 2.187867 9 N 9.345860 12.855683 15.789330 9.556288 11.125804 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653923 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918414 4.078986 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832484 3.015990 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254757 9.968648 4.388113 5.657662 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937866 3.808896 6.070223 4.200049 1.340778 22 C 1.710430 6.002460 10.143827 5.124283 5.859812 23 C 7.489976 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128794 5.189848 6.622872 25 C 7.053726 5.364571 6.576724 4.013808 2.088021 26 C 4.698072 8.708952 12.423360 6.535648 7.699233 27 C 4.973002 8.083973 11.083459 4.944702 6.771782 28 C 6.072588 9.988701 13.530160 7.465371 8.733289 29 C 6.289889 9.446844 12.305420 6.114117 7.924284 30 C 6.761257 10.325260 13.481421 7.288094 8.838256 31 C 8.185532 11.716890 14.742033 8.515690 10.081120 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256709 3.891590 7.434560 2.591227 2.072404 34 H 3.393043 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939817 6.928042 2.532643 5.191265 36 H 4.786748 3.886277 5.438055 3.107208 5.164711 37 H 3.830538 4.584623 7.059771 3.847753 5.932864 38 H 5.192019 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933700 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843721 3.436310 6.098987 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168659 6.683607 44 H 7.988072 6.365394 7.067432 4.607547 3.129264 45 H 4.428416 8.666801 12.651805 7.013077 7.895231 46 H 4.905286 7.481547 10.171292 4.051916 6.173029 47 H 6.770905 10.836251 14.517121 8.492519 9.609389 48 H 7.114108 9.936739 12.434214 6.290332 8.272128 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966897 2.252643 0.000000 9 N 7.608831 10.738300 12.739424 0.000000 10 C 3.231796 2.969042 4.488288 10.393223 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589141 2.425797 3.605261 10.456597 1.545803 13 C 4.669998 3.409157 4.386775 11.831895 1.533403 14 C 3.018415 5.376603 7.010243 10.085079 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296379 4.661408 12.931000 2.574527 17 C 5.495849 3.687968 4.700323 12.223309 2.546930 18 C 1.376571 5.989047 7.757363 6.861708 4.436284 19 C 6.849444 5.215235 5.204193 14.225843 3.864169 20 C 6.830501 4.712963 5.236655 13.574998 3.842030 21 C 6.061161 2.196960 1.323656 12.320756 3.595119 22 C 2.314019 6.459333 7.932033 7.769449 4.804762 23 C 7.391510 5.363713 5.451022 14.495583 4.329254 24 C 2.453373 6.717377 8.618584 5.392281 5.550726 25 C 6.404672 1.322755 1.352588 11.785550 4.116895 26 C 3.743709 7.842137 9.627348 4.830637 6.819132 27 C 2.828654 6.601372 8.684951 4.831126 5.640383 28 C 4.877712 8.717960 10.571817 3.509254 7.924687 29 C 4.213763 7.615865 9.717658 3.509375 6.931851 30 C 5.070245 8.620705 10.617582 2.590961 7.978377 31 C 6.464512 9.759819 11.764019 1.162684 9.297846 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975686 2.731235 4.161860 9.485923 2.159913 34 H 4.070063 3.300896 3.916529 11.136656 2.193617 35 H 2.788831 5.287869 7.162270 9.302658 2.829140 36 H 4.056949 5.499281 6.959493 11.051017 2.764578 37 H 3.249714 6.381141 7.969546 10.118005 3.498893 38 H 3.790142 1.920710 4.050612 9.743689 1.932024 39 H 5.269195 3.536692 4.938841 11.522499 2.709380 40 H 7.581394 6.052062 5.759782 15.064883 4.726809 41 H 7.572040 5.288364 5.822231 13.983808 4.712078 42 H 6.412315 3.226026 2.152757 12.924685 4.004451 43 H 3.358086 7.318107 8.674035 7.740843 5.823872 44 H 7.107213 2.102387 2.149581 11.951678 4.950637 45 H 4.108536 8.202075 9.821807 5.631443 7.093191 46 H 2.446979 5.922926 8.084780 5.650215 4.884232 47 H 5.844445 9.635601 11.407924 3.492276 8.893208 48 H 4.842405 7.804106 9.969362 3.492705 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570815 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744700 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174062 6.526271 24 C 4.938687 5.581603 7.045896 5.325875 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679879 8.326096 6.620459 4.728341 27 C 5.219295 5.885470 7.081123 5.345126 4.121074 28 C 7.360711 7.820496 9.434411 7.690332 5.975667 29 C 6.581722 7.151267 8.351125 6.619102 5.506201 30 C 7.542749 8.031674 9.450551 7.694307 6.305569 31 C 8.916924 9.357412 10.751288 8.998536 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616461 43 H 4.944738 5.449301 7.188720 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818398 8.580528 6.945458 4.859429 46 H 4.566112 5.328940 6.253265 4.559624 3.714014 47 H 8.300352 8.701554 10.409957 8.675424 6.872127 48 H 7.044676 7.611725 8.613050 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286137 6.827750 4.503040 4.967806 22 C 6.654632 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797892 1.469648 9.267844 9.165723 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117101 9.143455 2.509658 10.483536 10.510190 27 C 8.136401 7.597778 2.481219 9.433183 8.964641 28 C 10.316847 10.141707 3.778426 11.674840 11.520458 29 C 9.457592 8.766777 3.760659 10.737420 10.123230 30 C 10.474941 9.978198 4.270776 11.795608 11.350207 31 C 11.821728 11.197361 5.699034 13.127680 12.559275 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630456 5.466153 5.742718 34 H 2.891524 4.123423 4.789270 4.167405 5.117063 35 H 4.547006 3.839363 4.089926 5.565102 4.988111 36 H 3.345347 3.003216 5.342257 4.126971 3.842811 37 H 4.526215 4.631122 4.294147 5.487938 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101120 4.363318 5.343287 43 H 7.573203 8.328464 2.219827 8.915730 9.582053 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227923 9.524073 2.744105 10.599320 10.867125 46 H 7.388438 6.654080 2.669063 8.637352 8.005640 47 H 11.240178 11.164339 4.653813 12.608161 12.542959 48 H 9.807941 8.861080 4.628224 11.031355 10.182042 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040138 8.845215 0.000000 24 C 7.831960 2.536957 9.801343 0.000000 25 C 2.089372 7.653756 5.590004 7.959527 0.000000 26 C 8.831379 3.022846 11.093197 1.402964 9.029190 27 C 8.055389 3.775693 9.774205 1.402382 7.837866 28 C 9.883834 4.406271 12.200370 2.424425 9.869639 29 C 9.194308 4.956927 11.009055 2.425332 8.787786 30 C 10.053226 5.215040 12.167417 2.801321 9.763646 31 C 11.285990 6.619655 13.438932 4.229597 10.848327 32 H 4.932052 4.210176 4.841779 5.685542 6.023789 33 H 3.200708 3.813814 6.125282 4.665766 3.870579 34 H 2.644134 4.597202 5.107105 6.059896 4.134403 35 H 6.395687 4.867236 5.722393 4.890384 6.516176 36 H 6.130331 5.780776 4.311368 6.390269 6.561046 37 H 6.992462 4.639006 5.928881 5.348563 7.579847 38 H 3.676106 5.656099 5.115235 5.628943 3.138568 39 H 4.673286 7.271875 3.372147 7.420730 4.257628 40 H 5.014879 8.509365 2.162193 9.983305 6.292919 41 H 5.752466 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933270 5.138541 8.219865 3.149161 43 H 7.602230 1.080621 9.816622 2.946992 8.460017 44 H 3.135160 8.472847 6.176517 8.523587 1.081474 45 H 8.938732 2.724626 11.328467 2.165072 9.361466 46 H 7.495496 4.041941 8.879638 2.146510 7.179496 47 H 10.709687 5.065161 13.184781 3.407462 10.753448 48 H 9.557910 5.899373 11.170666 3.408667 8.934279 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451429 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701888 5.033336 6.817917 6.267594 7.067062 34 H 7.053717 6.561761 8.284152 7.868321 8.649493 35 H 6.246461 4.652226 7.182039 5.841656 7.013051 36 H 7.700587 6.336365 8.755500 7.577680 8.706248 37 H 6.539014 5.498995 7.627066 6.752628 7.724393 38 H 6.922307 5.333517 7.787596 6.409670 7.568136 39 H 8.795609 7.042536 9.686067 8.119188 9.389368 40 H 11.140723 10.255907 12.380702 11.587582 12.590587 41 H 11.208399 9.504662 12.145445 10.585479 11.866432 42 H 9.152798 8.599554 10.284874 9.794150 10.582132 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590795 8.255363 10.319920 9.086109 10.091708 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387756 3.255224 0.000000 34 H 10.014036 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263552 4.742529 0.000000 36 H 9.983772 2.497023 4.715379 4.521861 1.776177 37 H 9.030425 2.473889 4.856454 4.871169 1.774211 38 H 8.739432 4.031682 2.596254 3.461022 3.486426 39 H 10.539910 4.317402 4.524858 4.582935 3.537710 40 H 13.949311 4.492493 6.144177 4.647854 6.435114 41 H 13.012463 5.803939 6.595762 6.117199 5.550280 42 H 11.860689 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653323 5.377856 5.923691 44 H 11.080750 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852258 7.031730 6.730750 46 H 4.595074 5.568999 4.604006 6.095415 3.760360 47 H 2.674790 8.952424 7.677659 9.100734 8.212679 48 H 2.674673 8.044443 6.794678 8.420454 6.039876 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655059 43 H 6.816024 5.599300 6.650635 8.332471 9.349281 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028962 6.785749 7.414463 9.288286 11.167957 46 H 5.482113 4.845308 4.479006 6.044109 9.511435 47 H 9.751565 8.559781 8.797379 10.735295 13.276254 48 H 7.808048 7.138967 6.533412 8.108688 11.938670 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473608 7.597080 0.000000 44 H 5.766181 4.166474 9.281404 0.000000 45 H 11.638141 9.138484 2.245585 10.004354 0.000000 46 H 8.497669 8.098975 4.796305 7.573931 4.297090 47 H 13.190342 11.064173 4.696870 11.209094 2.451696 48 H 10.539251 10.243500 6.345035 9.119190 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638034617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3035 1654. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.93D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000002911 -0.000001926 2 9 0.000000299 -0.000002228 -0.000000729 3 9 -0.000000108 0.000001191 -0.000000223 4 8 -0.000000189 0.000001357 0.000000559 5 7 0.000000046 -0.000001041 0.000002634 6 7 0.000000145 -0.000000159 -0.000001275 7 7 -0.000000281 0.000000275 0.000003541 8 7 -0.000000148 -0.000001046 0.000004783 9 7 -0.000000310 0.000002455 0.000000026 10 6 0.000000010 0.000000051 0.000000069 11 6 0.000000120 -0.000000365 -0.000001580 12 6 0.000000060 -0.000001270 0.000001221 13 6 -0.000000020 0.000000324 0.000000008 14 6 0.000000032 0.000001003 -0.000002654 15 6 0.000000182 -0.000000993 -0.000001519 16 6 0.000000093 -0.000000812 -0.000000385 17 6 -0.000000246 0.000001783 0.000000267 18 6 0.000000204 -0.000001065 -0.000001294 19 6 0.000000086 -0.000000544 -0.000000502 20 6 -0.000000260 0.000002089 0.000000246 21 6 0.000000020 -0.000001837 0.000003548 22 6 0.000000394 -0.000002567 -0.000001745 23 6 -0.000000095 0.000000915 -0.000000159 24 6 0.000000089 -0.000000338 -0.000001025 25 6 -0.000000279 0.000000125 0.000004779 26 6 0.000000174 -0.000001157 -0.000001153 27 6 -0.000000150 0.000001219 -0.000000657 28 6 0.000000070 -0.000000476 -0.000000762 29 6 -0.000000294 0.000001959 -0.000000482 30 6 -0.000000124 0.000001108 -0.000000453 31 6 -0.000000011 0.000001914 -0.000000312 32 1 0.000000251 -0.000001286 -0.000001992 33 1 0.000000086 -0.000001415 0.000001337 34 1 0.000000226 -0.000002389 0.000000809 35 1 -0.000000090 0.000001938 -0.000002265 36 1 -0.000000019 0.000001444 -0.000002711 37 1 0.000000137 0.000000680 -0.000003815 38 1 -0.000000257 0.000001396 0.000001689 39 1 -0.000000337 0.000002686 0.000000600 40 1 0.000000216 -0.000001465 -0.000000796 41 1 -0.000000393 0.000003226 0.000000488 42 1 0.000000140 -0.000002926 0.000003189 43 1 0.000000484 -0.000003485 -0.000001858 44 1 -0.000000437 0.000001025 0.000005646 45 1 0.000000353 -0.000002356 -0.000001455 46 1 -0.000000175 0.000001877 -0.000000619 47 1 0.000000191 -0.000001086 -0.000000947 48 1 -0.000000348 0.000003177 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001528 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 0.000000020 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= -4.41D-11 DEPred=-2.13D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.03545213D-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= 6.91406000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24384 0.00000 0.00000 0.00000 0.00000 1.24385 D32 -2.99117 0.00000 0.00000 0.00000 0.00000 -2.99116 D33 -2.99539 0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94272 0.00000 0.00000 0.00000 0.00000 -2.94271 D38 -0.89454 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.92795 D67 -0.12141 0.00000 0.00000 0.00001 0.00001 -0.12140 D68 2.99286 0.00000 0.00000 0.00001 0.00001 2.99287 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12420 -0.00000 0.00000 0.00000 0.00000 -3.12420 D90 0.01757 -0.00000 0.00000 0.00000 0.00000 0.01757 D91 0.01577 -0.00000 0.00000 0.00000 0.00000 0.01577 D92 -3.12564 0.00000 0.00000 0.00000 0.00000 -3.12564 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.095067D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699213 2.560510 2 9 0 -3.564198 -1.141124 1.726124 3 9 0 -6.997831 -1.095853 -1.446811 4 8 0 -0.865136 0.299090 -1.248629 5 7 0 -2.138672 2.031014 0.744888 6 7 0 1.551828 -1.018687 0.226080 7 7 0 -1.836895 2.740389 -0.362846 8 7 0 -3.519338 3.728125 0.763283 9 7 0 8.662022 0.908814 -1.677652 10 6 0 -1.555349 -0.206461 -0.134783 11 6 0 -0.883257 -1.559379 0.254231 12 6 0 -1.436214 0.798078 1.034070 13 6 0 -3.029949 -0.451158 -0.476842 14 6 0 -0.800264 -2.502919 -0.946767 15 6 0 0.480486 -1.380404 0.864382 16 6 0 -3.962136 -0.902162 0.458146 17 6 0 -3.507680 -0.230953 -1.770222 18 6 0 2.651605 -0.963633 1.052159 19 6 0 -5.296488 -1.126406 0.164193 20 6 0 -4.838475 -0.441997 -2.116400 21 6 0 -3.143231 2.630373 1.400110 22 6 0 2.402605 -1.301831 2.359314 23 6 0 -5.711754 -0.886716 -1.136779 24 6 0 3.948688 -0.565170 0.487654 25 6 0 -2.694747 3.745797 -0.308740 26 6 0 5.110006 -0.509842 1.272884 27 6 0 4.036711 -0.229508 -0.871116 28 6 0 6.322521 -0.131812 0.722077 29 6 0 5.244351 0.150008 -1.433807 30 6 0 6.396688 0.200994 -0.638261 31 6 0 7.645456 0.591211 -1.211223 32 1 0 -1.524017 -2.012517 1.016875 33 1 0 -0.379397 1.029940 1.189480 34 1 0 -1.852695 0.390285 1.955058 35 1 0 -0.145848 -2.084472 -1.712888 36 1 0 -1.791233 -2.664037 -1.378796 37 1 0 -0.399251 -3.470736 -0.634981 38 1 0 -1.068406 1.252690 -1.303749 39 1 0 -2.801790 0.108805 -2.519680 40 1 0 -5.983363 -1.475454 0.925913 41 1 0 -5.196854 -0.267910 -3.124657 42 1 0 -3.555708 2.243205 2.321504 43 1 0 3.085090 -1.341527 3.196202 44 1 0 -2.716496 4.514506 -1.069133 45 1 0 5.073561 -0.764689 2.326782 46 1 0 3.139892 -0.270784 -1.478736 47 1 0 7.214251 -0.092833 1.338414 48 1 0 5.301317 0.407679 -2.486059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595134 4.267119 6.292462 0.000000 5 N 5.055924 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122982 4.815561 7 N 5.912212 4.734292 6.521272 2.772881 1.349577 8 N 7.136064 4.963735 6.344697 4.780257 2.187867 9 N 9.345860 12.855675 15.789330 9.556284 11.125781 10 C 3.848770 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653930 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968648 4.388116 5.657656 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646685 21 C 5.937873 3.808896 6.070227 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124288 5.859814 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128794 5.189848 6.622861 25 C 7.053736 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708947 12.423360 6.535650 7.699225 27 C 4.973002 8.083966 11.083459 4.944697 6.771763 28 C 6.072588 9.988695 13.530159 7.465371 8.733276 29 C 6.289889 9.446837 12.305420 6.114111 7.924262 30 C 6.761257 10.325253 13.481421 7.288091 8.838238 31 C 8.185532 11.716882 14.742033 8.515686 10.081099 32 H 2.767223 2.329098 6.072286 3.303053 4.099015 33 H 3.256719 3.891589 7.434560 2.591227 2.072404 34 H 3.393049 2.308001 6.344584 3.353684 2.058709 35 H 4.383496 4.939820 6.928046 2.532642 5.191265 36 H 4.786745 3.886283 5.438059 3.107205 5.164712 37 H 3.830531 4.584626 7.059773 3.847752 5.932864 38 H 5.192028 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441591 42 H 5.843726 3.436311 6.098993 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168665 6.683611 44 H 7.988082 6.365393 7.067432 4.607547 3.129264 45 H 4.428416 8.666797 12.651805 7.013081 7.895229 46 H 4.905286 7.481540 10.171292 4.051907 6.173007 47 H 6.770905 10.836245 14.517121 8.492520 9.609379 48 H 7.114108 9.936732 12.434214 6.290324 8.272102 6 7 8 9 10 6 N 0.000000 7 N 5.095187 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608831 10.738278 12.739395 0.000000 10 C 3.231793 2.969041 4.488289 10.393217 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589133 2.425797 3.605261 10.456580 1.545803 13 C 4.669996 3.409157 4.386777 11.831891 1.533403 14 C 3.018419 5.376602 7.010245 10.085087 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520075 4.296378 4.661409 12.930995 2.574527 17 C 5.495849 3.687968 4.700327 12.223308 2.546930 18 C 1.376571 5.989044 7.757356 6.861708 4.436283 19 C 6.849443 5.215234 5.204195 14.225839 3.864169 20 C 6.830501 4.712962 5.236660 13.574999 3.842030 21 C 6.061152 2.196960 1.323656 12.320730 3.595120 22 C 2.314018 6.459338 7.932035 7.769450 4.804764 23 C 7.391510 5.363712 5.451026 14.495582 4.329254 24 C 2.453373 6.717368 8.618571 5.392281 5.550723 25 C 6.404665 1.322755 1.352588 11.785524 4.116895 26 C 3.743709 7.842133 9.627338 4.830638 6.819130 27 C 2.828654 6.601353 8.684929 4.831126 5.640377 28 C 4.877712 8.717950 10.571802 3.509255 7.924684 29 C 4.213763 7.615844 9.717632 3.509376 6.931844 30 C 5.070244 8.620689 10.617559 2.590961 7.978372 31 C 6.464512 9.759800 11.763993 1.162684 9.297840 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975675 2.731236 4.161859 9.485903 2.159913 34 H 4.070055 3.300896 3.916529 11.136638 2.193617 35 H 2.788835 5.287867 7.162271 9.302665 2.829140 36 H 4.056952 5.499279 6.959496 11.051023 2.764578 37 H 3.249720 6.381141 7.969547 10.118018 3.498893 38 H 3.790139 1.920709 4.050613 9.743679 1.932024 39 H 5.269196 3.536692 4.938845 11.522499 2.709380 40 H 7.581392 6.052060 5.759783 15.064879 4.726809 41 H 7.572041 5.288364 5.822236 13.983810 4.712078 42 H 6.412306 3.226026 2.152757 12.924657 4.004453 43 H 3.358086 7.318114 8.674038 7.740843 5.823874 44 H 7.107207 2.102387 2.149581 11.951651 4.950636 45 H 4.108536 8.202077 9.821803 5.631443 7.093192 46 H 2.446979 5.922903 8.084755 5.650215 4.884223 47 H 5.844444 9.635594 11.407911 3.492276 8.893206 48 H 4.842405 7.804079 9.969330 3.492706 7.274582 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111302 5.431820 22 C 3.910831 4.571916 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581593 7.045894 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679872 8.326095 6.620461 4.728341 27 C 5.219295 5.885454 7.081119 5.345133 4.121073 28 C 7.360711 7.820486 9.434409 7.690335 5.975667 29 C 6.581722 7.151249 8.351121 6.619109 5.506200 30 C 7.542749 8.031660 9.450547 7.694313 6.305569 31 C 8.916924 9.357396 10.751284 8.998543 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616459 43 H 4.944738 5.449304 7.188720 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818395 8.580528 6.945458 4.859429 46 H 4.566112 5.328922 6.253260 4.559633 3.714014 47 H 8.300352 8.701546 10.409956 8.675427 6.872127 48 H 7.044676 7.611705 8.613045 6.933275 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286142 6.827743 4.503043 4.967811 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797892 1.469647 9.267842 9.165724 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117098 9.143456 2.509658 10.483533 10.510191 27 C 8.136396 7.597777 2.481219 9.433180 8.964641 28 C 10.316844 10.141707 3.778426 11.674837 11.520459 29 C 9.457587 8.766776 3.760659 10.737417 10.123230 30 C 10.474937 9.978197 4.270776 11.795605 11.350208 31 C 11.821724 11.197360 5.699034 13.127677 12.559275 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891523 4.123423 4.789263 4.167405 5.117064 35 H 4.547010 3.839366 4.089928 5.565107 4.988115 36 H 3.345352 3.003215 5.342258 4.126976 3.842812 37 H 4.526218 4.631122 4.294150 5.487940 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781839 7.101111 4.363323 5.343293 43 H 7.573202 8.328466 2.219827 8.915728 9.582054 44 H 5.764070 4.861777 7.957789 6.324346 5.492402 45 H 9.227920 9.524075 2.744105 10.599318 10.867126 46 H 7.388434 6.654078 2.669063 8.637350 8.005639 47 H 11.240174 11.164340 4.653813 12.608159 12.542960 48 H 9.807935 8.861078 4.628224 11.031352 10.182042 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831947 2.536957 9.801343 0.000000 25 C 2.089372 7.653760 5.590005 7.959516 0.000000 26 C 8.831368 3.022846 11.093197 1.402964 9.029184 27 C 8.055368 3.775693 9.774204 1.402382 7.837846 28 C 9.883818 4.406272 12.200369 2.424425 9.869627 29 C 9.194283 4.956927 11.009054 2.425332 8.787761 30 C 10.053204 5.215040 12.167416 2.801321 9.763626 31 C 11.285966 6.619655 13.438932 4.229598 10.848303 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813817 6.125282 4.665753 3.870579 34 H 2.644134 4.597201 5.107105 6.059885 4.134403 35 H 6.395688 4.867235 5.722397 4.890388 6.516176 36 H 6.130334 5.780774 4.311372 6.390272 6.561046 37 H 6.992464 4.639003 5.928883 5.348570 7.579847 38 H 3.676107 5.656105 5.115234 5.628941 3.138567 39 H 4.673290 7.271878 3.372147 7.420731 4.257631 40 H 5.014880 8.509362 2.162193 9.983302 6.292918 41 H 5.752471 9.428399 2.144692 9.837586 5.504523 42 H 1.081204 6.933267 5.138547 8.219850 3.149161 43 H 7.602231 1.080621 9.816620 2.946992 8.460023 44 H 3.135160 8.472852 6.176516 8.523578 1.081474 45 H 8.938727 2.724626 11.328467 2.165072 9.361466 46 H 7.495472 4.041941 8.879637 2.146510 7.179472 47 H 10.709673 5.065161 13.184781 3.407462 10.753438 48 H 9.557880 5.899373 11.170665 3.408667 8.934248 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389081 33 H 5.701880 5.033316 6.817905 6.267572 7.067044 34 H 7.053708 6.561745 8.284140 7.868304 8.649477 35 H 6.246464 4.652233 7.182043 5.841664 7.013057 36 H 7.700589 6.336371 8.755503 7.577686 8.706254 37 H 6.539018 5.499006 7.627072 6.752641 7.724403 38 H 6.922307 5.333507 7.787594 6.409659 7.568129 39 H 8.795612 7.042535 9.686069 8.119187 9.389368 40 H 11.140720 10.255904 12.380699 11.587578 12.590583 41 H 11.208402 9.504664 12.145447 10.585481 11.866434 42 H 9.152785 8.599532 10.284856 9.794124 10.582108 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590790 8.255343 10.319910 9.086084 10.091688 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387736 3.255226 0.000000 34 H 10.014019 2.600322 1.779291 0.000000 35 H 8.253204 3.058780 4.263549 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030436 2.473889 4.856453 4.871169 1.774211 38 H 8.739423 4.031682 2.596255 3.461022 3.486425 39 H 10.539911 4.317400 4.524859 4.582935 3.537712 40 H 13.949307 4.492492 6.144176 4.647854 6.435119 41 H 13.012465 5.803936 6.595763 6.117199 5.550283 42 H 11.860663 4.892954 3.583635 2.543196 6.828781 43 H 6.630069 5.142330 4.653328 5.377855 5.923689 44 H 11.080726 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852256 7.031725 6.730750 46 H 4.595074 5.569000 4.603982 6.095398 3.760370 47 H 2.674790 8.952424 7.677649 9.100723 8.212681 48 H 2.674674 8.044444 6.794653 8.420434 6.039886 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929337 6.131871 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344260 4.655063 43 H 6.816023 5.599297 6.650643 8.332474 9.349277 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028962 6.785750 7.414467 9.288290 11.167954 46 H 5.482121 4.845322 4.478992 6.044107 9.511433 47 H 9.751568 8.559786 8.797379 10.735298 13.276250 48 H 7.808056 7.138982 6.533397 8.108686 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473610 7.597078 0.000000 44 H 5.766183 4.166474 9.281412 0.000000 45 H 11.638144 9.138475 2.245585 10.004355 0.000000 46 H 8.497670 8.098952 4.796305 7.573906 4.297090 47 H 13.190345 11.064156 4.696870 11.209086 2.451696 48 H 10.539252 10.243471 6.345035 9.119158 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639709943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1462 414. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2621 2168. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000465 -0.000002882 -0.000001913 2 9 0.000000293 -0.000002231 -0.000000764 3 9 -0.000000108 0.000001184 -0.000000225 4 8 -0.000000167 0.000001364 0.000000566 5 7 0.000000081 -0.000001009 0.000002574 6 7 0.000000178 -0.000000182 -0.000001308 7 7 -0.000000285 0.000000301 0.000003572 8 7 -0.000000155 -0.000001034 0.000004752 9 7 -0.000000281 0.000002449 0.000000011 10 6 0.000000002 0.000000073 0.000000049 11 6 0.000000130 -0.000000388 -0.000001589 12 6 0.000000054 -0.000001250 0.000001207 13 6 -0.000000011 0.000000331 -0.000000007 14 6 0.000000031 0.000001011 -0.000002661 15 6 0.000000153 -0.000001000 -0.000001493 16 6 0.000000081 -0.000000833 -0.000000306 17 6 -0.000000259 0.000001795 0.000000244 18 6 0.000000198 -0.000001060 -0.000001275 19 6 0.000000094 -0.000000549 -0.000000504 20 6 -0.000000281 0.000002083 0.000000263 21 6 -0.000000023 -0.000001890 0.000003586 22 6 0.000000403 -0.000002547 -0.000001769 23 6 -0.000000080 0.000000925 -0.000000189 24 6 0.000000105 -0.000000330 -0.000001007 25 6 -0.000000248 0.000000091 0.000004784 26 6 0.000000149 -0.000001143 -0.000001191 27 6 -0.000000110 0.000001229 -0.000000649 28 6 0.000000066 -0.000000458 -0.000000811 29 6 -0.000000241 0.000001952 -0.000000456 30 6 -0.000000084 0.000001104 -0.000000476 31 6 -0.000000167 0.000001883 -0.000000241 32 1 0.000000249 -0.000001289 -0.000001985 33 1 0.000000102 -0.000001421 0.000001343 34 1 0.000000218 -0.000002404 0.000000822 35 1 -0.000000088 0.000001941 -0.000002267 36 1 -0.000000024 0.000001449 -0.000002709 37 1 0.000000134 0.000000684 -0.000003811 38 1 -0.000000256 0.000001393 0.000001696 39 1 -0.000000334 0.000002694 0.000000612 40 1 0.000000215 -0.000001473 -0.000000798 41 1 -0.000000390 0.000003228 0.000000496 42 1 0.000000129 -0.000002928 0.000003184 43 1 0.000000479 -0.000003486 -0.000001849 44 1 -0.000000435 0.000001030 0.000005652 45 1 0.000000357 -0.000002349 -0.000001445 46 1 -0.000000178 0.000001870 -0.000000630 47 1 0.000000186 -0.000001084 -0.000000954 48 1 -0.000000347 0.000003158 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001527 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 0.000000026 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= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.46411664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91405999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98434 D11 1.10212 -0.00000 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0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000504 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.875420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699142 2.560514 2 9 0 -3.564204 -1.141178 1.726099 3 9 0 -6.997814 -1.095872 -1.446860 4 8 0 -0.865136 0.299139 -1.248599 5 7 0 -2.138714 2.031010 0.744937 6 7 0 1.551839 -1.018678 0.226069 7 7 0 -1.836929 2.740412 -0.362778 8 7 0 -3.519401 3.728103 0.763346 9 7 0 8.662064 0.908688 -1.677688 10 6 0 -1.555355 -0.206441 -0.134770 11 6 0 -0.883248 -1.559359 0.254224 12 6 0 -1.436244 0.798077 1.034103 13 6 0 -3.029948 -0.451150 -0.476846 14 6 0 -0.800247 -2.502879 -0.946788 15 6 0 0.480494 -1.380377 0.864376 16 6 0 -3.962136 -0.902190 0.458124 17 6 0 -3.507673 -0.230918 -1.770224 18 6 0 2.651612 -0.963604 1.052152 19 6 0 -5.296483 -1.126444 0.164155 20 6 0 -4.838462 -0.441971 -2.116416 21 6 0 -3.143290 2.630342 1.400156 22 6 0 2.402606 -1.301768 2.359315 23 6 0 -5.711743 -0.886727 -1.136813 24 6 0 3.948701 -0.565166 0.487642 25 6 0 -2.694795 3.745807 -0.308664 26 6 0 5.109997 -0.509734 1.272897 27 6 0 4.036753 -0.229636 -0.871160 28 6 0 6.322519 -0.131738 0.722085 29 6 0 5.244401 0.149846 -1.433856 30 6 0 6.396716 0.200932 -0.638285 31 6 0 7.645492 0.591114 -1.211254 32 1 0 -1.524002 -2.012515 1.016862 33 1 0 -0.379432 1.029950 1.189530 34 1 0 -1.852730 0.390262 1.955079 35 1 0 -0.145836 -2.084414 -1.712904 36 1 0 -1.791215 -2.664001 -1.378819 37 1 0 -0.399223 -3.470696 -0.635018 38 1 0 -1.068415 1.252739 -1.303701 39 1 0 -2.801782 0.108868 -2.519669 40 1 0 -5.983359 -1.475521 0.925861 41 1 0 -5.196837 -0.267863 -3.124672 42 1 0 -3.555776 2.243150 2.321536 43 1 0 3.085089 -1.341452 3.196204 44 1 0 -2.716543 4.514533 -1.069042 45 1 0 5.073527 -0.764470 2.326821 46 1 0 3.139951 -0.270989 -1.478800 47 1 0 7.214232 -0.092678 1.338442 48 1 0 5.301390 0.407412 -2.486133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595103 4.267119 6.292464 0.000000 5 N 5.055876 3.613513 6.179986 2.931818 0.000000 6 N 2.560021 5.332822 8.712131 3.122988 4.815599 7 N 5.912159 4.734303 6.521277 2.772882 1.349577 8 N 7.136017 4.963748 6.344691 4.780255 2.187867 9 N 9.345860 12.855713 15.789343 9.556318 11.125894 10 C 3.848747 2.893448 5.668601 1.404503 2.473939 11 C 2.830176 3.086878 6.363680 2.390150 3.835067 12 C 3.653887 2.961044 6.377561 2.405375 1.448172 13 C 5.007996 2.369501 4.135282 2.417633 2.906573 14 C 3.918432 4.078972 6.374918 2.818973 5.020913 15 C 1.746932 4.142386 7.832487 3.015983 4.302565 16 C 5.222126 1.350269 3.589125 3.734636 3.465659 17 C 6.248909 3.613314 3.610235 2.745187 3.649164 18 C 2.535307 6.254766 9.968650 4.388108 5.657677 19 C 6.530302 2.332526 2.343253 4.864668 4.503147 20 C 7.395833 4.108229 2.353443 4.133966 4.646678 21 C 5.937830 3.808907 6.070217 4.200047 1.340778 22 C 1.710430 6.002464 10.143829 5.124264 5.859796 23 C 7.489975 3.587887 1.339347 4.990829 4.982038 24 C 3.975775 7.636053 11.128798 5.189854 6.622910 25 C 7.053683 5.364584 6.576726 4.013807 2.088021 26 C 4.698070 8.708953 12.423354 6.535628 7.699216 27 C 4.973003 8.084009 11.083477 4.944752 6.771903 28 C 6.072586 9.988709 13.530157 7.465362 8.733296 29 C 6.289890 9.446882 12.305439 6.114168 7.924411 30 C 6.761256 10.325285 13.481430 7.288116 8.838329 31 C 8.185532 11.716918 14.742044 8.515717 10.081204 32 H 2.767229 2.329091 6.072296 3.303053 4.099012 33 H 3.256661 3.891591 7.434559 2.591228 2.072404 34 H 3.393015 2.308004 6.344579 3.353684 2.058709 35 H 4.383513 4.939805 6.928030 2.532646 5.191267 36 H 4.786763 3.886257 5.438045 3.107214 5.164709 37 H 3.830571 4.584608 7.059765 3.847755 5.932864 38 H 5.191986 4.597770 6.379204 0.976581 2.438885 39 H 6.457612 4.491152 4.495443 2.324311 3.846029 40 H 6.933702 2.569918 2.608267 5.837285 5.206706 41 H 8.351581 5.192123 2.596954 4.754448 5.441581 42 H 5.843690 3.436320 6.098976 4.874893 2.130430 43 H 2.445227 6.812812 11.103301 6.168638 6.683586 44 H 7.988027 6.365407 7.067438 4.607547 3.129264 45 H 4.428413 8.666785 12.651789 7.013031 7.895155 46 H 4.905289 7.481597 10.171320 4.052007 6.173209 47 H 6.770902 10.836250 14.517113 8.492496 9.609364 48 H 7.114109 9.936789 12.434242 6.290410 8.272304 6 7 8 9 10 6 N 0.000000 7 N 5.095218 0.000000 8 N 6.966927 2.252643 0.000000 9 N 7.608833 10.738392 12.739539 0.000000 10 C 3.231808 2.969043 4.488288 10.393256 0.000000 11 C 2.494549 4.447272 5.930072 10.046717 1.559945 12 C 3.589172 2.425797 3.605261 10.456667 1.545803 13 C 4.670005 3.409160 4.386775 11.831920 1.533403 14 C 3.018402 5.376605 7.010242 10.085055 2.550135 15 C 1.298477 4.884389 6.488908 8.867920 2.553644 16 C 5.520085 4.296386 4.661414 12.931025 2.574526 17 C 5.495854 3.687966 4.700315 12.223329 2.546930 18 C 1.376571 5.989054 7.757379 6.861708 4.436288 19 C 6.849449 5.215242 5.204198 14.225864 3.864169 20 C 6.830503 4.712962 5.236646 13.575013 3.842030 21 C 6.061194 2.196960 1.323656 12.320861 3.595118 22 C 2.314019 6.459308 7.932016 7.769448 4.804753 23 C 7.391514 5.363716 5.451020 14.495599 4.329254 24 C 2.453373 6.717408 8.618626 5.392281 5.550739 25 C 6.404698 1.322755 1.352588 11.785657 4.116895 26 C 3.743710 7.842109 9.627327 4.830638 6.819122 27 C 2.828656 6.601498 8.685089 4.831126 5.640432 28 C 4.877713 8.717956 10.571824 3.509255 7.924688 29 C 4.213765 7.616002 9.717811 3.509376 6.931901 30 C 5.070246 8.620776 10.617669 2.590961 7.978403 31 C 6.464514 9.759903 11.764123 1.162684 9.297876 32 H 3.327742 4.958996 6.082810 10.933891 2.142228 33 H 2.975725 2.731234 4.161859 9.486005 2.159914 34 H 4.070096 3.300896 3.916529 11.136726 2.193617 35 H 2.788818 5.287871 7.162270 9.302634 2.829140 36 H 4.056939 5.499282 6.959489 11.050994 2.764577 37 H 3.249693 6.381143 7.969545 10.117960 3.498893 38 H 3.790153 1.920709 4.050610 9.743740 1.932024 39 H 5.269198 3.536685 4.938828 11.522518 2.709381 40 H 7.581400 6.052071 5.759791 15.064905 4.726809 41 H 7.572042 5.288361 5.822218 13.983819 4.712078 42 H 6.412350 3.226026 2.152757 12.924790 4.004450 43 H 3.358086 7.318075 8.674011 7.740841 5.823861 44 H 7.107237 2.102387 2.149581 11.951789 4.950638 45 H 4.108536 8.201984 9.821715 5.631443 7.093159 46 H 2.446981 5.923123 8.084982 5.650215 4.884310 47 H 5.844446 9.635562 11.407891 3.492276 8.893196 48 H 4.842407 7.804302 9.969577 3.492706 7.274660 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066269 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154837 3.098837 1.395199 3.812286 4.486721 17 C 3.570819 3.635093 1.396263 3.629050 4.916080 18 C 3.672444 4.451338 5.905977 4.275565 2.218719 19 C 4.435332 4.400231 2.450324 4.831657 5.824796 20 C 4.744703 4.799852 2.441106 4.682153 6.169037 21 C 4.896381 2.530849 3.609927 6.111298 5.431826 22 C 3.910831 4.571904 6.187083 4.757231 2.436296 23 C 5.069692 5.082453 2.795945 5.174056 6.526273 24 C 4.938687 5.581638 7.045905 5.325864 3.582591 25 C 5.634122 3.475066 4.213675 6.560685 6.142983 26 C 6.169148 6.679870 8.326088 6.620469 4.728341 27 C 5.219296 5.885568 7.081159 5.345083 4.121075 28 C 7.360711 7.820506 9.434410 7.690334 5.975668 29 C 6.581723 7.151367 8.351163 6.619060 5.506202 30 C 7.542750 8.031733 9.450570 7.694287 6.305570 31 C 8.916926 9.357478 10.751311 8.998513 7.715712 32 H 1.094319 2.812014 2.633799 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149918 2.579703 34 H 2.762938 1.089941 2.829854 4.230700 3.125497 35 H 2.165422 4.185685 3.537442 1.091009 2.744144 36 H 2.170591 4.234876 2.691603 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718735 38 H 3.220141 2.409843 2.726635 3.782058 3.746061 39 H 3.762743 3.868979 2.130447 3.647097 4.943980 40 H 5.144828 5.084999 3.426304 5.605973 6.464845 41 H 5.629560 5.707337 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920037 6.387462 5.616470 43 H 4.944738 5.449286 7.188714 5.797339 3.496120 44 H 6.481061 4.458074 5.010681 7.275383 6.979191 45 H 6.356939 6.818342 8.580502 6.945488 4.859428 46 H 4.566114 5.329085 6.253321 4.559554 3.714018 47 H 8.300353 8.701540 10.409947 8.675437 6.872127 48 H 7.044678 7.611859 8.613104 6.933206 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640656 6.814647 0.000000 19 C 1.384626 2.782738 7.999204 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746560 4.286128 6.827771 4.503041 4.967796 22 C 6.654632 7.289115 1.372965 8.007836 8.555962 23 C 2.367528 2.385208 8.645414 1.386515 1.385658 24 C 7.918068 7.797896 1.469647 9.267853 9.165726 25 C 4.878319 4.314078 7.253581 5.543570 5.039917 26 C 9.117098 9.143443 2.509658 10.483533 10.510180 27 C 8.136433 7.597807 2.481219 9.433209 8.964663 28 C 10.316850 10.141701 3.778426 11.674842 11.520453 29 C 9.457626 8.766808 3.760660 10.737448 10.123254 30 C 10.474962 9.978211 4.270776 11.795624 11.350218 31 C 11.821752 11.197378 5.699034 13.127699 12.559288 32 H 2.736696 3.857056 4.305486 3.967851 4.823866 33 H 4.135685 4.487296 3.630476 5.466152 5.742716 34 H 2.891522 4.123419 4.789293 4.167402 5.117058 35 H 4.546995 3.839359 4.089922 5.565090 4.988104 36 H 3.345331 3.003218 5.342253 4.126955 3.842810 37 H 4.526205 4.631125 4.294141 5.487928 5.574457 38 H 4.015142 2.892898 4.929586 5.068695 4.212577 39 H 3.352001 1.084161 6.606633 3.866839 2.148047 40 H 2.152401 3.866126 8.651054 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678396 4.781822 7.101146 4.363315 5.343274 43 H 7.573204 8.328457 2.219827 8.915733 9.582049 44 H 5.764080 4.861774 7.957797 6.324357 5.492400 45 H 9.227904 9.524045 2.744104 10.599304 10.867102 46 H 7.388487 6.654129 2.669065 8.637391 8.005678 47 H 11.240172 11.164325 4.653813 12.608156 12.542946 48 H 9.807988 8.861127 4.628225 11.031394 10.182080 21 22 23 24 25 21 C 0.000000 22 C 6.865744 0.000000 23 C 5.040132 8.845215 0.000000 24 C 7.832004 2.536957 9.801348 0.000000 25 C 2.089372 7.653732 5.590007 7.959562 0.000000 26 C 8.831366 3.022844 11.093191 1.402964 9.029161 27 C 8.055518 3.775694 9.774227 1.402382 7.838002 28 C 9.883846 4.406269 12.200368 2.424425 9.869637 29 C 9.194447 4.956927 11.009079 2.425332 8.787936 30 C 10.053308 5.215039 12.167429 2.801321 9.763727 31 C 11.286086 6.619654 13.438947 4.229598 10.848424 32 H 4.932051 4.210177 4.841786 5.685541 6.023790 33 H 3.200709 3.813795 6.125281 4.665809 3.870578 34 H 2.644134 4.597201 5.107101 6.059935 4.134403 35 H 6.395686 4.867243 5.722382 4.890373 6.516177 36 H 6.130324 5.780783 4.311359 6.390259 6.561046 37 H 6.992461 4.639022 5.928876 5.348543 7.579847 38 H 3.676104 5.656074 5.115238 5.628955 3.138567 39 H 4.673274 7.271865 3.372147 7.420731 4.257618 40 H 5.014883 8.509371 2.162193 9.983316 6.292930 41 H 5.752453 9.428393 2.144692 9.837584 5.504513 42 H 1.081204 6.933266 5.138531 8.219913 3.149161 43 H 7.602213 1.080621 9.816622 2.946991 8.459986 44 H 3.135160 8.472819 6.176522 8.523618 1.081474 45 H 8.938654 2.724622 11.328449 2.165072 9.361367 46 H 7.495681 4.041943 8.879672 2.146511 7.179703 47 H 10.709664 5.065157 13.184772 3.407462 10.753405 48 H 9.558101 5.899373 11.170701 3.408667 8.934496 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137204 8.074163 7.516190 8.389079 33 H 5.701877 5.033456 6.817929 6.267713 7.067132 34 H 7.053718 6.561853 8.284169 7.868415 8.649552 35 H 6.246471 4.652180 7.182042 5.841613 7.013031 36 H 7.700596 6.336328 8.755502 7.577641 8.706230 37 H 6.539032 5.498920 7.627069 6.752553 7.724355 38 H 6.922279 5.333598 7.787586 6.409755 7.568174 39 H 8.795594 7.042565 9.686058 8.119220 9.389380 40 H 11.140724 10.255932 12.380707 11.587609 12.590604 41 H 11.208387 9.504681 12.145437 10.585499 11.866439 42 H 9.152794 8.599678 10.284894 9.794284 10.582216 43 H 2.913952 4.322644 4.250368 5.322035 5.296144 44 H 9.590759 8.255501 10.319913 9.086264 10.091788 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387833 3.255218 0.000000 34 H 10.014102 2.600318 1.779291 0.000000 35 H 8.253175 3.058780 4.263561 4.742532 0.000000 36 H 9.983751 2.497023 4.715381 4.521856 1.776177 37 H 9.030382 2.473889 4.856458 4.871169 1.774211 38 H 8.739478 4.031681 2.596254 3.461021 3.486429 39 H 10.539926 4.317411 4.524857 4.582931 3.537712 40 H 13.949331 4.492494 6.144177 4.647852 6.435100 41 H 13.012472 5.803949 6.595760 6.117193 5.550276 42 H 11.860785 4.892950 3.583637 2.543196 6.828778 43 H 6.630066 5.142332 4.653299 5.377851 5.923699 44 H 11.080849 6.955249 4.765034 5.186626 7.111201 45 H 4.579365 6.841126 5.852190 7.031688 6.730778 46 H 4.595074 5.568995 4.604181 6.095543 3.760281 47 H 2.674790 8.952425 7.677642 9.100729 8.212692 48 H 2.674674 8.044439 6.794835 8.420576 6.039813 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983582 4.817239 0.000000 39 H 3.164109 4.705048 2.406570 0.000000 40 H 4.929311 6.131855 6.047398 4.950192 0.000000 41 H 4.515279 6.282803 4.761516 2.498849 4.299287 42 H 6.394250 7.166106 4.506686 5.344243 4.655060 43 H 6.816033 5.599319 6.650607 8.332460 9.349288 44 H 7.244552 8.325997 3.662061 4.639123 7.108619 45 H 8.028989 6.785805 7.414396 9.288254 11.167946 46 H 5.482052 4.845189 4.479147 6.044162 9.511471 47 H 9.751578 8.559804 8.797346 10.735277 13.276252 48 H 7.807993 7.138861 6.533539 8.108739 11.938706 41 42 43 44 45 41 H 0.000000 42 H 6.217672 0.000000 43 H 10.473603 7.597072 0.000000 44 H 5.766176 4.166474 9.281369 0.000000 45 H 11.638117 9.138417 2.245578 10.004246 0.000000 46 H 8.497702 8.099148 4.796307 7.574143 4.297090 47 H 13.190326 11.064159 4.696865 11.209043 2.451696 48 H 10.539283 10.243681 6.345035 9.119420 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760697 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2627306754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3628 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000495 -0.000003023 -0.000001958 2 9 0.000000280 -0.000002226 -0.000000680 3 9 -0.000000153 0.000001188 -0.000000244 4 8 -0.000000355 0.000001313 0.000000617 5 7 -0.000000150 -0.000000948 0.000002768 6 7 0.000000048 -0.000000212 -0.000001203 7 7 -0.000000142 0.000000198 0.000003440 8 7 -0.000000226 -0.000001217 0.000004941 9 7 -0.000000269 0.000002491 0.000000003 10 6 0.000000110 0.000000011 -0.000000013 11 6 0.000000068 -0.000000428 -0.000001489 12 6 0.000000057 -0.000001306 0.000001242 13 6 -0.000000070 0.000000345 0.000000075 14 6 0.000000019 0.000000958 -0.000002627 15 6 0.000000216 -0.000000813 -0.000001614 16 6 0.000000190 -0.000000743 -0.000000566 17 6 -0.000000186 0.000001760 0.000000370 18 6 0.000000216 -0.000001080 -0.000001403 19 6 0.000000059 -0.000000552 -0.000000509 20 6 -0.000000203 0.000002106 0.000000210 21 6 0.000000063 -0.000001745 0.000003568 22 6 0.000000280 -0.000002561 -0.000001621 23 6 -0.000000084 0.000000898 -0.000000095 24 6 0.000000064 -0.000000349 -0.000001152 25 6 -0.000000259 0.000000193 0.000004733 26 6 0.000000253 -0.000001153 -0.000001168 27 6 -0.000000151 0.000001205 -0.000000623 28 6 0.000000116 -0.000000489 -0.000000841 29 6 -0.000000141 0.000002015 -0.000000409 30 6 -0.000000199 0.000001141 -0.000000539 31 6 -0.000000151 0.000001830 -0.000000228 32 1 0.000000269 -0.000001298 -0.000002012 33 1 0.000000066 -0.000001394 0.000001311 34 1 0.000000230 -0.000002361 0.000000779 35 1 -0.000000087 0.000001939 -0.000002260 36 1 0.000000018 0.000001434 -0.000002699 37 1 0.000000152 0.000000682 -0.000003827 38 1 -0.000000255 0.000001446 0.000001635 39 1 -0.000000333 0.000002684 0.000000580 40 1 0.000000228 -0.000001452 -0.000000784 41 1 -0.000000396 0.000003222 0.000000478 42 1 0.000000202 -0.000002889 0.000003083 43 1 0.000000500 -0.000003474 -0.000001849 44 1 -0.000000440 0.000001029 0.000005622 45 1 0.000000352 -0.000002370 -0.000001415 46 1 -0.000000151 0.000001906 -0.000000570 47 1 0.000000187 -0.000001094 -0.000000964 48 1 -0.000000338 0.000003185 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001529 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 0.000000045 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= 2.05D-11 DEPred=-1.88D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.86304191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31499 0.68501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 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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=-4.085807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699179 2.560515 2 9 0 -3.564201 -1.141145 1.726114 3 9 0 -6.997822 -1.095865 -1.446834 4 8 0 -0.865136 0.299111 -1.248615 5 7 0 -2.138691 2.031013 0.744907 6 7 0 1.551833 -1.018682 0.226077 7 7 0 -1.836910 2.740400 -0.362818 8 7 0 -3.519369 3.728115 0.763304 9 7 0 8.662039 0.908759 -1.677670 10 6 0 -1.555352 -0.206451 -0.134776 11 6 0 -0.883253 -1.559369 0.254230 12 6 0 -1.436228 0.798079 1.034084 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800256 -2.502902 -0.946772 15 6 0 0.480490 -1.380390 0.864382 16 6 0 -3.962136 -0.902174 0.458137 17 6 0 -3.507675 -0.230940 -1.770223 18 6 0 2.651608 -0.963620 1.052157 19 6 0 -5.296485 -1.126423 0.164176 20 6 0 -4.838468 -0.441988 -2.116408 21 6 0 -3.143260 2.630360 1.400126 22 6 0 2.402606 -1.301801 2.359316 23 6 0 -5.711748 -0.886723 -1.136795 24 6 0 3.948694 -0.565168 0.487650 25 6 0 -2.694769 3.745801 -0.308711 26 6 0 5.110006 -0.509810 1.272886 27 6 0 4.036725 -0.229550 -0.871131 28 6 0 6.322524 -0.131795 0.722076 29 6 0 5.244369 0.149952 -1.433825 30 6 0 6.396700 0.200967 -0.638272 31 6 0 7.645472 0.591168 -1.211238 32 1 0 -1.524010 -2.012514 1.016873 33 1 0 -0.379413 1.029947 1.189502 34 1 0 -1.852711 0.390278 1.955067 35 1 0 -0.145843 -2.084448 -1.712892 36 1 0 -1.791225 -2.664023 -1.378801 37 1 0 -0.399237 -3.470718 -0.634991 38 1 0 -1.068410 1.252711 -1.303729 39 1 0 -2.801785 0.108830 -2.519675 40 1 0 -5.983361 -1.475483 0.925890 41 1 0 -5.196844 -0.267894 -3.124665 42 1 0 -3.555742 2.243182 2.321513 43 1 0 3.085090 -1.341490 3.196205 44 1 0 -2.716517 4.514517 -1.069099 45 1 0 5.073553 -0.764621 2.326792 46 1 0 3.139912 -0.270847 -1.478757 47 1 0 7.214249 -0.092792 1.338418 48 1 0 5.301342 0.407588 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055904 3.613507 6.179988 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815578 7 N 5.912190 4.734297 6.521276 2.772882 1.349577 8 N 7.136045 4.963739 6.344692 4.780255 2.187867 9 N 9.345860 12.855692 15.789334 9.556298 11.125831 10 C 3.848760 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363679 2.390151 3.835066 12 C 3.653913 2.961042 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918419 4.078982 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388113 5.657667 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937857 3.808899 6.070220 4.200048 1.340778 22 C 1.710429 6.002462 10.143828 5.124278 5.859808 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636042 11.128795 5.189851 6.622884 25 C 7.053714 5.364575 6.576725 4.013807 2.088021 26 C 4.698071 8.708954 12.423359 6.535644 7.699231 27 C 4.973002 8.083983 11.083464 4.944716 6.771816 28 C 6.072588 9.988704 13.530159 7.465370 8.733294 29 C 6.289889 9.446855 12.305425 6.114131 7.924320 30 C 6.761257 10.325268 13.481423 7.288101 8.838278 31 C 8.185532 11.716899 14.742036 8.515699 10.081146 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256695 3.891590 7.434560 2.591228 2.072404 34 H 3.393036 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939813 6.928037 2.532644 5.191265 36 H 4.786752 3.886271 5.438052 3.107210 5.164711 37 H 3.830547 4.584618 7.059769 3.847754 5.932864 38 H 5.192010 4.597768 6.379202 0.976581 2.438886 39 H 6.457619 4.491152 4.495443 2.324309 3.846034 40 H 6.933701 2.569917 2.608268 5.837285 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843713 3.436312 6.098982 4.874893 2.130430 43 H 2.445228 6.812810 11.103299 6.168653 6.683602 44 H 7.988059 6.365398 7.067435 4.607546 3.129264 45 H 4.428415 8.666798 12.651802 7.013066 7.895214 46 H 4.905287 7.481560 10.171299 4.051940 6.173078 47 H 6.770904 10.836252 14.517119 8.492514 9.609386 48 H 7.114108 9.936753 12.434221 6.290354 8.272177 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608832 10.738327 12.739460 0.000000 10 C 3.231800 2.969042 4.488287 10.393233 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589151 2.425797 3.605261 10.456618 1.545803 13 C 4.670000 3.409159 4.386774 11.831903 1.533403 14 C 3.018411 5.376604 7.010242 10.085072 2.550135 15 C 1.298477 4.884390 6.488906 8.867919 2.553644 16 C 5.520080 4.296382 4.661409 12.931008 2.574527 17 C 5.495851 3.687968 4.700320 12.223315 2.546930 18 C 1.376571 5.989049 7.757369 6.861708 4.436285 19 C 6.849446 5.215238 5.204194 14.225849 3.864169 20 C 6.830502 4.712963 5.236651 13.575003 3.842030 21 C 6.061172 2.196960 1.323656 12.320789 3.595119 22 C 2.314018 6.459326 7.932030 7.769449 4.804760 23 C 7.391512 5.363715 5.451021 14.495588 4.329254 24 C 2.453373 6.717387 8.618598 5.392281 5.550731 25 C 6.404680 1.322755 1.352588 11.785582 4.116895 26 C 3.743709 7.842132 9.627346 4.830638 6.819130 27 C 2.828655 6.601407 8.684990 4.831126 5.640397 28 C 4.877712 8.717961 10.571824 3.509255 7.924689 29 C 4.213764 7.615904 9.717702 3.509376 6.931865 30 C 5.070245 8.620727 10.617609 2.590961 7.978385 31 C 6.464513 9.759845 11.764052 1.162684 9.297855 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975698 2.731235 4.161860 9.485949 2.159913 34 H 4.070074 3.300896 3.916529 11.136678 2.193617 35 H 2.788827 5.287869 7.162269 9.302651 2.829140 36 H 4.056946 5.499282 6.959492 11.051010 2.764578 37 H 3.249707 6.381142 7.969545 10.117991 3.498893 38 H 3.790145 1.920709 4.050611 9.743704 1.932024 39 H 5.269196 3.536690 4.938836 11.522505 2.709380 40 H 7.581396 6.052066 5.759785 15.064890 4.726809 41 H 7.572041 5.288364 5.822226 13.983811 4.712078 42 H 6.412326 3.226026 2.152757 12.924718 4.004450 43 H 3.358086 7.318098 8.674029 7.740843 5.823869 44 H 7.107220 2.102387 2.149581 11.951711 4.950637 45 H 4.108536 8.202053 9.821786 5.631443 7.093184 46 H 2.446979 5.922979 8.084835 5.650215 4.884253 47 H 5.844445 9.635593 11.407920 3.492276 8.893206 48 H 4.842406 7.804160 9.969422 3.492706 7.274610 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451327 5.905975 4.275567 2.218719 19 C 4.435332 4.400232 2.450324 4.831664 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609928 6.111299 5.431823 22 C 3.910831 4.571912 6.187087 4.757225 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581614 7.045899 5.325871 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679879 8.326094 6.620461 4.728341 27 C 5.219296 5.885498 7.081133 5.345114 4.121074 28 C 7.360711 7.820501 9.434412 7.690331 5.975667 29 C 6.581722 7.151295 8.351136 6.619090 5.506201 30 C 7.542749 8.031693 9.450557 7.694301 6.305569 31 C 8.916925 9.357433 10.751295 8.998529 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144829 5.084999 3.426304 5.605982 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920039 6.387464 5.616464 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818385 8.580522 6.945465 4.859429 46 H 4.566113 5.328980 6.253280 4.559605 3.714015 47 H 8.300353 8.701553 10.409956 8.675426 6.872127 48 H 7.044677 7.611763 8.613065 6.933249 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758262 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286134 6.827758 4.503040 4.967802 22 C 6.654632 7.289119 1.372965 8.007834 8.555965 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797893 1.469647 9.267847 9.165724 25 C 4.878313 4.314081 7.253575 5.543565 5.039919 26 C 9.117101 9.143452 2.509658 10.483536 10.510188 27 C 8.136410 7.597786 2.481219 9.433190 8.964647 28 C 10.316849 10.141706 3.778426 11.674841 11.520457 29 C 9.457602 8.766786 3.760660 10.737428 10.123236 30 C 10.474948 9.978202 4.270776 11.795613 11.350210 31 C 11.821736 11.197366 5.699034 13.127686 12.559279 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891523 4.123421 4.789278 4.167404 5.117062 35 H 4.547002 3.839361 4.089925 5.565098 4.988108 36 H 3.345342 3.003217 5.342256 4.126966 3.842811 37 H 4.526213 4.631123 4.294144 5.487935 5.574456 38 H 4.015140 2.892897 4.929590 5.068693 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781829 7.101129 4.363316 5.343282 43 H 7.573204 8.328462 2.219827 8.915731 9.582052 44 H 5.764074 4.861776 7.957794 6.324350 5.492401 45 H 9.227919 9.524066 2.744105 10.599317 10.867119 46 H 7.388451 6.654093 2.669063 8.637363 8.005649 47 H 11.240177 11.164336 4.653813 12.608161 12.542956 48 H 9.807954 8.861093 4.628225 11.031366 10.182052 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831975 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590005 7.959538 0.000000 26 C 8.831380 3.022846 11.093196 1.402964 9.029185 27 C 8.055426 3.775693 9.774211 1.402382 7.837904 28 C 9.883841 4.406271 12.200370 2.424425 9.869642 29 C 9.194348 4.956927 11.009061 2.425332 8.787828 30 C 10.053252 5.215040 12.167420 2.801321 9.763671 31 C 11.286021 6.619655 13.438937 4.229598 10.848356 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200709 3.813810 6.125282 4.665779 3.870578 34 H 2.644134 4.597203 5.107104 6.059909 4.134403 35 H 6.395686 4.867238 5.722389 4.890381 6.516175 36 H 6.130329 5.780777 4.311365 6.390266 6.561046 37 H 6.992462 4.639009 5.928879 5.348556 7.579846 38 H 3.676105 5.656092 5.115236 5.628947 3.138567 39 H 4.673281 7.271872 3.372147 7.420730 4.257625 40 H 5.014880 8.509367 2.162193 9.983309 6.292923 41 H 5.752461 9.428396 2.144692 9.837584 5.504518 42 H 1.081204 6.933271 5.138536 8.219881 3.149161 43 H 7.602226 1.080621 9.816622 2.946992 8.460008 44 H 3.135160 8.472839 6.176519 8.523597 1.081474 45 H 8.938715 2.724625 11.328463 2.165072 9.361443 46 H 7.495546 4.041941 8.879647 2.146511 7.179552 47 H 10.709686 5.065160 13.184780 3.407462 10.753440 48 H 9.557963 5.899373 11.170675 3.408667 8.934339 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516192 8.389080 33 H 5.701888 5.033370 6.817924 6.267628 7.067084 34 H 7.053720 6.561787 8.284159 7.868348 8.649511 35 H 6.246463 4.652213 7.182039 5.841644 7.013045 36 H 7.700589 6.336355 8.755500 7.577669 8.706243 37 H 6.539017 5.498973 7.627065 6.752606 7.724380 38 H 6.922301 5.333539 7.787595 6.409694 7.568148 39 H 8.795605 7.042544 9.686065 8.119197 9.389371 40 H 11.140724 10.255914 12.380705 11.587589 12.590592 41 H 11.208396 9.504667 12.145443 10.585484 11.866434 42 H 9.152801 8.599589 10.284884 9.794189 10.582159 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590788 8.255401 10.319922 9.086152 10.091732 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387780 3.255222 0.000000 34 H 10.014056 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030411 2.473890 4.856455 4.871169 1.774211 38 H 8.739446 4.031682 2.596254 3.461022 3.486427 39 H 10.539915 4.317405 4.524857 4.582933 3.537710 40 H 13.949317 4.492493 6.144177 4.647853 6.435109 41 H 13.012466 5.803942 6.595761 6.117197 5.550278 42 H 11.860719 4.892951 3.583637 2.543196 6.828778 43 H 6.630068 5.142331 4.653316 5.377855 5.923693 44 H 11.080780 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852243 7.031722 6.730757 46 H 4.595074 5.568998 4.604054 6.095451 3.760339 47 H 2.674790 8.952424 7.677658 9.100736 8.212682 48 H 2.674674 8.044442 6.794722 8.420488 6.039859 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705044 2.406570 0.000000 40 H 4.929325 6.131864 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761515 2.498849 4.299288 42 H 6.394256 7.166107 4.506687 5.344250 4.655058 43 H 6.816026 5.599305 6.650627 8.332467 9.349283 44 H 7.244551 8.325996 3.662060 4.639129 7.108611 45 H 8.028968 6.785762 7.414447 9.288278 11.167955 46 H 5.482097 4.845275 4.479044 6.044123 9.511445 47 H 9.751568 8.559784 8.797372 10.735291 13.276255 48 H 7.808033 7.138937 6.533448 8.108702 11.938680 41 42 43 44 45 41 H 0.000000 42 H 6.217682 0.000000 43 H 10.473607 7.597079 0.000000 44 H 5.766180 4.166474 9.281394 0.000000 45 H 11.638135 9.138471 2.245583 10.004327 0.000000 46 H 8.497678 8.099023 4.796306 7.573988 4.297090 47 H 13.190338 11.064175 4.696869 11.209084 2.451696 48 H 10.539259 10.243551 6.345035 9.119253 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634391511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 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 0.000000406 -0.000002912 -0.000001978 2 9 0.000000302 -0.000002226 -0.000000708 3 9 -0.000000138 0.000001188 -0.000000232 4 8 -0.000000205 0.000001320 0.000000577 5 7 -0.000000171 -0.000000999 0.000002865 6 7 -0.000000015 -0.000000200 -0.000001230 7 7 -0.000000142 0.000000276 0.000003414 8 7 -0.000000129 -0.000001247 0.000004955 9 7 -0.000000298 0.000002442 0.000000020 10 6 -0.000000008 -0.000000012 0.000000116 11 6 0.000000138 -0.000000349 -0.000001543 12 6 0.000000118 -0.000001371 0.000001224 13 6 -0.000000061 0.000000332 -0.000000037 14 6 0.000000042 0.000001023 -0.000002663 15 6 0.000000231 -0.000000968 -0.000001571 16 6 0.000000143 -0.000000775 -0.000000486 17 6 -0.000000179 0.000001780 0.000000370 18 6 0.000000198 -0.000001045 -0.000001433 19 6 0.000000089 -0.000000557 -0.000000470 20 6 -0.000000229 0.000002105 0.000000212 21 6 0.000000012 -0.000001777 0.000003510 22 6 0.000000377 -0.000002591 -0.000001607 23 6 -0.000000123 0.000000899 -0.000000128 24 6 0.000000113 -0.000000310 -0.000001102 25 6 -0.000000315 0.000000231 0.000004703 26 6 0.000000228 -0.000001140 -0.000001117 27 6 -0.000000086 0.000001228 -0.000000711 28 6 0.000000118 -0.000000419 -0.000000884 29 6 -0.000000193 0.000001939 -0.000000392 30 6 -0.000000137 0.000001126 -0.000000514 31 6 -0.000000190 0.000001863 -0.000000219 32 1 0.000000276 -0.000001277 -0.000002009 33 1 0.000000067 -0.000001393 0.000001338 34 1 0.000000242 -0.000002353 0.000000761 35 1 -0.000000110 0.000001917 -0.000002248 36 1 -0.000000000 0.000001440 -0.000002708 37 1 0.000000136 0.000000680 -0.000003822 38 1 -0.000000253 0.000001430 0.000001672 39 1 -0.000000350 0.000002685 0.000000598 40 1 0.000000213 -0.000001468 -0.000000798 41 1 -0.000000407 0.000003228 0.000000467 42 1 0.000000193 -0.000002888 0.000003082 43 1 0.000000538 -0.000003484 -0.000001805 44 1 -0.000000431 0.000001039 0.000005618 45 1 0.000000346 -0.000002356 -0.000001423 46 1 -0.000000177 0.000001866 -0.000000610 47 1 0.000000178 -0.000001082 -0.000000940 48 1 -0.000000354 0.000003158 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001527 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 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= 4.14D-11 DEPred=-4.09D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.22607180D-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: 0.68047 0.31953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 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0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.325300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560508 2 9 0 -3.564200 -1.141145 1.726114 3 9 0 -6.997825 -1.095858 -1.446829 4 8 0 -0.865138 0.299112 -1.248618 5 7 0 -2.138689 2.031012 0.744910 6 7 0 1.551832 -1.018683 0.226073 7 7 0 -1.836911 2.740399 -0.362816 8 7 0 -3.519364 3.728115 0.763315 9 7 0 8.662042 0.908760 -1.677664 10 6 0 -1.555352 -0.206452 -0.134779 11 6 0 -0.883253 -1.559371 0.254225 12 6 0 -1.436225 0.798077 1.034083 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800257 -2.502901 -0.946779 15 6 0 0.480489 -1.380393 0.864376 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507678 -0.230937 -1.770222 18 6 0 2.651608 -0.963622 1.052154 19 6 0 -5.296486 -1.126420 0.164178 20 6 0 -4.838471 -0.441984 -2.116406 21 6 0 -3.143254 2.630359 1.400133 22 6 0 2.402605 -1.301809 2.359312 23 6 0 -5.711751 -0.886719 -1.136791 24 6 0 3.948693 -0.565168 0.487649 25 6 0 -2.694769 3.745801 -0.308705 26 6 0 5.109999 -0.509785 1.272893 27 6 0 4.036732 -0.229573 -0.871137 28 6 0 6.322518 -0.131769 0.722085 29 6 0 5.244376 0.149929 -1.433830 30 6 0 6.396701 0.200968 -0.638269 31 6 0 7.645473 0.591169 -1.211233 32 1 0 -1.524011 -2.012517 1.016866 33 1 0 -0.379410 1.029944 1.189498 34 1 0 -1.852707 0.390275 1.955066 35 1 0 -0.145844 -2.084445 -1.712899 36 1 0 -1.791226 -2.664021 -1.378809 37 1 0 -0.399239 -3.470718 -0.635001 38 1 0 -1.068412 1.252711 -1.303731 39 1 0 -2.801788 0.108832 -2.519676 40 1 0 -5.983361 -1.475480 0.925893 41 1 0 -5.196849 -0.267889 -3.124662 42 1 0 -3.555731 2.243181 2.321522 43 1 0 3.085089 -1.341503 3.196200 44 1 0 -2.716520 4.514517 -1.069091 45 1 0 5.073541 -0.764575 2.326804 46 1 0 3.139923 -0.270889 -1.478769 47 1 0 7.214238 -0.092747 1.338433 48 1 0 5.301355 0.407547 -2.486094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122986 4.815576 7 N 5.912193 4.734294 6.521272 2.772882 1.349577 8 N 7.136045 4.963737 6.344694 4.780257 2.187867 9 N 9.345860 12.855691 15.789339 9.556302 11.125830 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653914 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417631 2.906573 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254758 9.968649 4.388114 5.657665 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937856 3.808898 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143826 5.124280 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128796 5.189853 6.622881 25 C 7.053716 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708947 12.423357 6.535640 7.699214 27 C 4.973003 8.083987 11.083471 4.944727 6.771829 28 C 6.072587 9.988698 13.530158 7.465368 8.733279 29 C 6.289889 9.446858 12.305432 6.114141 7.924332 30 C 6.761257 10.325266 13.481427 7.288104 8.838276 31 C 8.185532 11.716898 14.742041 8.515703 10.081144 32 H 2.767225 2.329097 6.072290 3.303053 4.099014 33 H 3.256698 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308003 6.344583 3.353684 2.058709 35 H 4.383502 4.939816 6.928041 2.532644 5.191266 36 H 4.786751 3.886275 5.438055 3.107209 5.164712 37 H 3.830545 4.584621 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379200 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324308 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843710 3.436313 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168656 6.683602 44 H 7.988062 6.365395 7.067431 4.607547 3.129264 45 H 4.428414 8.666787 12.651795 7.013057 7.895185 46 H 4.905288 7.481569 10.171309 4.051960 6.173106 47 H 6.770904 10.836243 14.517116 8.492509 9.609363 48 H 7.114109 9.936760 12.434232 6.290368 8.272199 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608832 10.738331 12.739458 0.000000 10 C 3.231799 2.969042 4.488288 10.393235 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589148 2.425797 3.605261 10.456616 1.545803 13 C 4.670000 3.409157 4.386776 11.831905 1.533403 14 C 3.018412 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296379 4.661409 12.931009 2.574527 17 C 5.495851 3.687966 4.700323 12.223320 2.546930 18 C 1.376571 5.989050 7.757365 6.861709 4.436285 19 C 6.849446 5.215235 5.204194 14.225851 3.864169 20 C 6.830502 4.712961 5.236655 13.575008 3.842030 21 C 6.061168 2.196960 1.323656 12.320785 3.595120 22 C 2.314019 6.459329 7.932027 7.769449 4.804760 23 C 7.391512 5.363711 5.451023 14.495592 4.329254 24 C 2.453373 6.717387 8.618594 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785585 4.116895 26 C 3.743710 7.842118 9.627325 4.830638 6.819124 27 C 2.828655 6.601425 8.685005 4.831126 5.640404 28 C 4.877713 8.717949 10.571804 3.509255 7.924684 29 C 4.213765 7.615920 9.717716 3.509376 6.931872 30 C 5.070246 8.620729 10.617606 2.590961 7.978386 31 C 6.464513 9.759847 11.764049 1.162684 9.297857 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975694 2.731236 4.161859 9.485945 2.159913 34 H 4.070069 3.300896 3.916529 11.136673 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056947 5.499281 6.959494 11.051013 2.764578 37 H 3.249709 6.381142 7.969546 10.117993 3.498893 38 H 3.790147 1.920710 4.050613 9.743709 1.932024 39 H 5.269197 3.536690 4.938841 11.522511 2.709380 40 H 7.581395 6.052062 5.759784 15.064891 4.726809 41 H 7.572042 5.288362 5.822230 13.983818 4.712078 42 H 6.412321 3.226026 2.152757 12.924711 4.004452 43 H 3.358086 7.318102 8.674028 7.740842 5.823870 44 H 7.107221 2.102387 2.149581 11.951716 4.950637 45 H 4.108536 8.202027 9.821750 5.631443 7.093173 46 H 2.446980 5.923013 8.084867 5.650215 4.884267 47 H 5.844445 9.635573 11.407890 3.492276 8.893199 48 H 4.842406 7.804188 9.969449 3.492706 7.274620 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111301 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581611 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679864 8.326090 6.620468 4.728341 27 C 5.219297 5.885507 7.081140 5.345110 4.121075 28 C 7.360712 7.820489 9.434409 7.690338 5.975668 29 C 6.581723 7.151302 8.351143 6.619088 5.506202 30 C 7.542750 8.031690 9.450558 7.694303 6.305570 31 C 8.916926 9.357430 10.751298 8.998532 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086773 2.870214 3.920043 6.387466 5.616462 43 H 4.944737 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818362 8.580514 6.945475 4.859429 46 H 4.566114 5.329000 6.253292 4.559595 3.714016 47 H 8.300353 8.701535 10.409950 8.675435 6.872128 48 H 7.044678 7.611777 8.613076 6.933243 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286138 6.827753 4.503042 4.967807 22 C 6.654630 7.289120 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918060 7.797895 1.469648 9.267847 9.165726 25 C 4.878311 4.314082 7.253575 5.543563 5.039919 26 C 9.117096 9.143450 2.509658 10.483531 10.510186 27 C 8.136415 7.597794 2.481219 9.433195 8.964655 28 C 10.316845 10.141705 3.778426 11.674838 11.520457 29 C 9.457607 8.766794 3.760660 10.737434 10.123245 30 C 10.474948 9.978206 4.270776 11.795614 11.350215 31 C 11.821737 11.197371 5.699035 13.127688 12.559284 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167405 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003217 5.342257 4.126970 3.842812 37 H 4.526215 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781835 7.101122 4.363321 5.343289 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764071 4.861775 7.957794 6.324346 5.492400 45 H 9.227909 9.524059 2.744105 10.599308 10.867113 46 H 7.388462 6.654107 2.669064 8.637373 8.005662 47 H 11.240171 11.164333 4.653813 12.608155 12.542953 48 H 9.807962 8.861106 4.628225 11.031375 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831969 2.536957 9.801346 0.000000 25 C 2.089372 7.653751 5.590004 7.959537 0.000000 26 C 8.831358 3.022845 11.093193 1.402964 9.029168 27 C 8.055438 3.775694 9.774217 1.402382 7.837923 28 C 9.883822 4.406270 12.200368 2.424425 9.869627 29 C 9.194358 4.956927 11.009069 2.425332 8.787846 30 C 10.053247 5.215039 12.167424 2.801321 9.763672 31 C 11.286016 6.619654 13.438941 4.229598 10.848358 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665775 3.870579 34 H 2.644133 4.597199 5.107105 6.059903 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130332 5.780777 4.311368 6.390268 6.561047 37 H 6.992463 4.639009 5.928881 5.348559 7.579847 38 H 3.676107 5.656095 5.115234 5.628950 3.138568 39 H 4.673286 7.271873 3.372147 7.420733 4.257627 40 H 5.014880 8.509364 2.162193 9.983308 6.292920 41 H 5.752466 9.428397 2.144692 9.837587 5.504519 42 H 1.081204 6.933264 5.138543 8.219873 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460011 44 H 3.135160 8.472842 6.176515 8.523598 1.081474 45 H 8.938680 2.724624 11.328456 2.165072 9.361412 46 H 7.495574 4.041942 8.879657 2.146511 7.179588 47 H 10.709657 5.065159 13.184776 3.407462 10.753415 48 H 9.557985 5.899373 11.170686 3.408667 8.934370 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701871 5.033379 6.817909 6.267635 7.067080 34 H 7.053704 6.561793 8.284145 7.868352 8.649506 35 H 6.246470 4.652209 7.182046 5.841642 7.013048 36 H 7.700595 6.336352 8.755506 7.577667 8.706245 37 H 6.539028 5.498965 7.627075 6.752600 7.724383 38 H 6.922294 5.333554 7.787590 6.409708 7.568152 39 H 8.795604 7.042553 9.686065 8.119206 9.389376 40 H 11.140719 10.255919 12.380701 11.587594 12.590593 41 H 11.208395 9.504676 12.145444 10.585494 11.866439 42 H 9.152777 8.599598 10.284862 9.794196 10.582151 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590772 8.255422 10.319908 9.086173 10.091735 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387776 3.255224 0.000000 34 H 10.014052 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715380 4.521861 1.776177 37 H 9.030414 2.473890 4.856455 4.871169 1.774211 38 H 8.739450 4.031682 2.596255 3.461022 3.486426 39 H 10.539921 4.317403 4.524857 4.582934 3.537711 40 H 13.949318 4.492493 6.144177 4.647854 6.435113 41 H 13.012472 5.803940 6.595761 6.117198 5.550280 42 H 11.860712 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377852 5.923693 44 H 11.080784 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852216 7.031697 6.730767 46 H 4.595074 5.568998 4.604076 6.095466 3.760328 47 H 2.674790 8.952425 7.677637 9.100716 8.212691 48 H 2.674674 8.044442 6.794736 8.420499 6.039853 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344256 4.655062 43 H 6.816026 5.599304 6.650632 8.332469 9.349280 44 H 7.244551 8.325997 3.662062 4.639130 7.108606 45 H 8.028977 6.785781 7.414432 9.288273 11.167946 46 H 5.482089 4.845257 4.479071 6.044138 9.511454 47 H 9.751576 8.559799 8.797362 10.735288 13.276248 48 H 7.808028 7.138925 6.533469 8.108716 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766179 4.166474 9.281399 0.000000 45 H 11.638130 9.138433 2.245581 10.004297 0.000000 46 H 8.497690 8.099046 4.796306 7.574027 4.297090 47 H 13.190337 11.064143 4.696867 11.209060 2.451696 48 H 10.539273 10.243569 6.345035 9.119289 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633636550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2051. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1443 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2784 2533. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000462 -0.000002902 -0.000001934 2 9 0.000000300 -0.000002230 -0.000000732 3 9 -0.000000123 0.000001187 -0.000000228 4 8 -0.000000148 0.000001375 0.000000557 5 7 -0.000000021 -0.000001005 0.000002689 6 7 0.000000133 -0.000000177 -0.000001299 7 7 -0.000000262 0.000000281 0.000003522 8 7 -0.000000164 -0.000001079 0.000004824 9 7 -0.000000246 0.000002468 -0.000000004 10 6 -0.000000035 0.000000059 0.000000078 11 6 0.000000134 -0.000000367 -0.000001582 12 6 0.000000078 -0.000001275 0.000001198 13 6 -0.000000040 0.000000320 -0.000000010 14 6 0.000000030 0.000001022 -0.000002659 15 6 0.000000184 -0.000000990 -0.000001507 16 6 0.000000104 -0.000000806 -0.000000394 17 6 -0.000000233 0.000001785 0.000000289 18 6 0.000000183 -0.000001069 -0.000001302 19 6 0.000000084 -0.000000549 -0.000000486 20 6 -0.000000259 0.000002088 0.000000241 21 6 0.000000040 -0.000001868 0.000003511 22 6 0.000000397 -0.000002556 -0.000001710 23 6 -0.000000084 0.000000914 -0.000000162 24 6 0.000000082 -0.000000330 -0.000001046 25 6 -0.000000251 0.000000133 0.000004744 26 6 0.000000230 -0.000001158 -0.000001134 27 6 -0.000000091 0.000001257 -0.000000702 28 6 0.000000114 -0.000000423 -0.000000988 29 6 -0.000000101 0.000001978 -0.000000353 30 6 -0.000000032 0.000001136 -0.000000526 31 6 -0.000000399 0.000001801 -0.000000129 32 1 0.000000254 -0.000001288 -0.000001988 33 1 0.000000096 -0.000001421 0.000001341 34 1 0.000000227 -0.000002390 0.000000807 35 1 -0.000000093 0.000001932 -0.000002261 36 1 -0.000000020 0.000001444 -0.000002710 37 1 0.000000136 0.000000676 -0.000003811 38 1 -0.000000253 0.000001389 0.000001693 39 1 -0.000000345 0.000002684 0.000000602 40 1 0.000000211 -0.000001467 -0.000000797 41 1 -0.000000395 0.000003222 0.000000489 42 1 0.000000137 -0.000002918 0.000003175 43 1 0.000000497 -0.000003484 -0.000001840 44 1 -0.000000436 0.000001031 0.000005643 45 1 0.000000345 -0.000002386 -0.000001435 46 1 -0.000000206 0.000001886 -0.000000621 47 1 0.000000157 -0.000001116 -0.000000947 48 1 -0.000000377 0.000003181 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000028 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.46D-11 DEPred=-5.33D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.52908773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40603 0.59397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 -0.00000 0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.163599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699182 2.560512 2 9 0 -3.564201 -1.141146 1.726114 3 9 0 -6.997823 -1.095862 -1.446833 4 8 0 -0.865136 0.299111 -1.248616 5 7 0 -2.138691 2.031012 0.744909 6 7 0 1.551833 -1.018682 0.226076 7 7 0 -1.836911 2.740400 -0.362817 8 7 0 -3.519368 3.728114 0.763309 9 7 0 8.662041 0.908758 -1.677668 10 6 0 -1.555352 -0.206452 -0.134777 11 6 0 -0.883253 -1.559370 0.254228 12 6 0 -1.436227 0.798078 1.034084 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800257 -2.502902 -0.946775 15 6 0 0.480490 -1.380391 0.864380 16 6 0 -3.962136 -0.902173 0.458137 17 6 0 -3.507676 -0.230939 -1.770223 18 6 0 2.651608 -0.963620 1.052156 19 6 0 -5.296486 -1.126422 0.164177 20 6 0 -4.838469 -0.441987 -2.116407 21 6 0 -3.143258 2.630359 1.400129 22 6 0 2.402606 -1.301803 2.359315 23 6 0 -5.711749 -0.886721 -1.136794 24 6 0 3.948694 -0.565168 0.487649 25 6 0 -2.694770 3.745801 -0.308708 26 6 0 5.110004 -0.509799 1.272889 27 6 0 4.036728 -0.229559 -0.871134 28 6 0 6.322521 -0.131785 0.722080 29 6 0 5.244372 0.149942 -1.433827 30 6 0 6.396701 0.200967 -0.638272 31 6 0 7.645472 0.591168 -1.211237 32 1 0 -1.524010 -2.012515 1.016871 33 1 0 -0.379412 1.029946 1.189501 34 1 0 -1.852709 0.390277 1.955067 35 1 0 -0.145843 -2.084447 -1.712894 36 1 0 -1.791225 -2.664023 -1.378804 37 1 0 -0.399238 -3.470718 -0.634995 38 1 0 -1.068410 1.252711 -1.303729 39 1 0 -2.801786 0.108831 -2.519676 40 1 0 -5.983361 -1.475482 0.925891 41 1 0 -5.196846 -0.267892 -3.124664 42 1 0 -3.555738 2.243180 2.321517 43 1 0 3.085090 -1.341494 3.196203 44 1 0 -2.716519 4.514517 -1.069095 45 1 0 5.073548 -0.764602 2.326797 46 1 0 3.139916 -0.270865 -1.478762 47 1 0 7.214245 -0.092774 1.338424 48 1 0 5.301347 0.407571 -2.486089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055904 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815578 7 N 5.912190 4.734296 6.521274 2.772882 1.349577 8 N 7.136045 4.963738 6.344692 4.780256 2.187867 9 N 9.345860 12.855692 15.789335 9.556299 11.125832 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653913 2.961042 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918419 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657666 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937856 3.808898 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143827 5.124278 5.859807 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636042 11.128796 5.189851 6.622883 25 C 7.053714 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708951 12.423358 6.535642 7.699224 27 C 4.973003 8.083984 11.083466 4.944720 6.771822 28 C 6.072587 9.988702 13.530159 7.465369 8.733288 29 C 6.289889 9.446856 12.305427 6.114135 7.924325 30 C 6.761257 10.325267 13.481425 7.288102 8.838278 31 C 8.185532 11.716898 14.742038 8.515700 10.081146 32 H 2.767225 2.329096 6.072291 3.303053 4.099013 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308003 6.344582 3.353684 2.058709 35 H 4.383503 4.939814 6.928039 2.532644 5.191266 36 H 4.786752 3.886272 5.438053 3.107210 5.164711 37 H 3.830547 4.584619 7.059770 3.847754 5.932864 38 H 5.192011 4.597768 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846035 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843711 3.436312 6.098984 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168654 6.683601 44 H 7.988060 6.365397 7.067433 4.607547 3.129264 45 H 4.428415 8.666794 12.651799 7.013062 7.895202 46 H 4.905287 7.481564 10.171303 4.051948 6.173090 47 H 6.770904 10.836248 14.517118 8.492511 9.609377 48 H 7.114108 9.936756 12.434225 6.290359 8.272187 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966905 2.252643 0.000000 9 N 7.608832 10.738330 12.739460 0.000000 10 C 3.231799 2.969042 4.488288 10.393234 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589150 2.425797 3.605261 10.456618 1.545803 13 C 4.670000 3.409158 4.386775 11.831904 1.533403 14 C 3.018411 5.376604 7.010243 10.085073 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296381 4.661409 12.931008 2.574527 17 C 5.495851 3.687967 4.700321 12.223317 2.546930 18 C 1.376571 5.989049 7.757367 6.861708 4.436285 19 C 6.849446 5.215237 5.204193 14.225850 3.864169 20 C 6.830502 4.712962 5.236652 13.575005 3.842030 21 C 6.061170 2.196960 1.323656 12.320789 3.595119 22 C 2.314019 6.459327 7.932028 7.769449 4.804760 23 C 7.391512 5.363713 5.451021 14.495590 4.329254 24 C 2.453373 6.717387 8.618596 5.392281 5.550730 25 C 6.404680 1.322755 1.352588 11.785585 4.116895 26 C 3.743709 7.842126 9.627338 4.830638 6.819128 27 C 2.828655 6.601415 8.684997 4.831126 5.640400 28 C 4.877712 8.717957 10.571816 3.509255 7.924687 29 C 4.213764 7.615911 9.717709 3.509376 6.931868 30 C 5.070245 8.620728 10.617609 2.590961 7.978385 31 C 6.464513 9.759846 11.764052 1.162684 9.297856 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975697 2.731235 4.161860 9.485948 2.159913 34 H 4.070072 3.300896 3.916529 11.136676 2.193617 35 H 2.788828 5.287869 7.162270 9.302652 2.829140 36 H 4.056947 5.499282 6.959492 11.051011 2.764578 37 H 3.249708 6.381142 7.969545 10.117991 3.498893 38 H 3.790146 1.920710 4.050612 9.743706 1.932024 39 H 5.269196 3.536690 4.938838 11.522507 2.709380 40 H 7.581395 6.052064 5.759783 15.064890 4.726809 41 H 7.572041 5.288363 5.822227 13.983813 4.712078 42 H 6.412325 3.226026 2.152757 12.924716 4.004451 43 H 3.358086 7.318099 8.674028 7.740842 5.823869 44 H 7.107221 2.102387 2.149581 11.951714 4.950637 45 H 4.108536 8.202042 9.821772 5.631443 7.093179 46 H 2.446980 5.922993 8.084849 5.650215 4.884259 47 H 5.844445 9.635585 11.407909 3.492276 8.893203 48 H 4.842406 7.804172 9.969434 3.492706 7.274614 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571912 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581613 7.045899 5.325872 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679873 8.326092 6.620463 4.728341 27 C 5.219296 5.885502 7.081136 5.345112 4.121074 28 C 7.360711 7.820497 9.434410 7.690334 5.975667 29 C 6.581722 7.151299 8.351138 6.619089 5.506201 30 C 7.542749 8.031692 9.450557 7.694301 6.305570 31 C 8.916925 9.357432 10.751296 8.998530 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387465 5.616463 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818376 8.580519 6.945469 4.859429 46 H 4.566113 5.328989 6.253285 4.559601 3.714015 47 H 8.300353 8.701546 10.409953 8.675430 6.872128 48 H 7.044677 7.611769 8.613069 6.933246 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286135 6.827756 4.503040 4.967804 22 C 6.654632 7.289119 1.372965 8.007834 8.555965 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918060 7.797894 1.469648 9.267847 9.165725 25 C 4.878312 4.314081 7.253575 5.543564 5.039919 26 C 9.117099 9.143451 2.509658 10.483534 10.510187 27 C 8.136412 7.597789 2.481219 9.433192 8.964650 28 C 10.316848 10.141705 3.778426 11.674840 11.520457 29 C 9.457604 8.766789 3.760660 10.737430 10.123239 30 C 10.474948 9.978203 4.270776 11.795613 11.350212 31 C 11.821736 11.197368 5.699034 13.127686 12.559280 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839362 4.089925 5.565099 4.988109 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631123 4.294145 5.487936 5.574457 38 H 4.015140 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781831 7.101127 4.363317 5.343284 43 H 7.573203 8.328462 2.219827 8.915731 9.582052 44 H 5.764072 4.861775 7.957794 6.324348 5.492400 45 H 9.227915 9.524063 2.744105 10.599314 10.867117 46 H 7.388455 6.654099 2.669064 8.637367 8.005654 47 H 11.240175 11.164334 4.653813 12.608159 12.542955 48 H 9.807957 8.861098 4.628225 11.031369 10.182057 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831973 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590004 7.959538 0.000000 26 C 8.831371 3.022845 11.093195 1.402964 9.029179 27 C 8.055431 3.775693 9.774213 1.402382 7.837912 28 C 9.883834 4.406271 12.200369 2.424425 9.869637 29 C 9.194353 4.956927 11.009064 2.425332 8.787836 30 C 10.053250 5.215040 12.167421 2.801321 9.763672 31 C 11.286020 6.619654 13.438938 4.229598 10.848358 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665778 3.870578 34 H 2.644134 4.597201 5.107104 6.059907 4.134403 35 H 6.395686 4.867238 5.722390 4.890382 6.516176 36 H 6.130330 5.780777 4.311366 6.390266 6.561047 37 H 6.992462 4.639010 5.928880 5.348557 7.579847 38 H 3.676106 5.656093 5.115235 5.628948 3.138568 39 H 4.673283 7.271872 3.372147 7.420731 4.257626 40 H 5.014879 8.509366 2.162193 9.983308 6.292921 41 H 5.752463 9.428396 2.144692 9.837585 5.504518 42 H 1.081204 6.933268 5.138538 8.219878 3.149161 43 H 7.602225 1.080621 9.816621 2.946992 8.460009 44 H 3.135160 8.472840 6.176517 8.523598 1.081474 45 H 8.938701 2.724624 11.328460 2.165072 9.361430 46 H 7.495558 4.041942 8.879651 2.146511 7.179567 47 H 10.709675 5.065160 13.184778 3.407462 10.753430 48 H 9.557973 5.899373 11.170679 3.408667 8.934353 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701881 5.033375 6.817918 6.267631 7.067083 34 H 7.053714 6.561790 8.284154 7.868350 8.649509 35 H 6.246466 4.652211 7.182042 5.841643 7.013046 36 H 7.700591 6.336353 8.755502 7.577668 8.706244 37 H 6.539022 5.498970 7.627069 6.752603 7.724381 38 H 6.922297 5.333545 7.787593 6.409700 7.568149 39 H 8.795604 7.042547 9.686065 8.119200 9.389373 40 H 11.140722 10.255916 12.380703 11.587591 12.590593 41 H 11.208396 9.504670 12.145443 10.585488 11.866436 42 H 9.152792 8.599593 10.284876 9.794192 10.582156 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590782 8.255410 10.319916 9.086162 10.091734 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387779 3.255223 0.000000 34 H 10.014055 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983767 2.497023 4.715380 4.521860 1.776177 37 H 9.030411 2.473890 4.856455 4.871169 1.774211 38 H 8.739448 4.031682 2.596254 3.461022 3.486426 39 H 10.539917 4.317404 4.524857 4.582934 3.537710 40 H 13.949318 4.492493 6.144177 4.647854 6.435110 41 H 13.012468 5.803942 6.595761 6.117197 5.550279 42 H 11.860717 4.892951 3.583636 2.543196 6.828778 43 H 6.630068 5.142331 4.653317 5.377854 5.923693 44 H 11.080782 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852232 7.031712 6.730761 46 H 4.595074 5.568998 4.604064 6.095457 3.760334 47 H 2.674790 8.952425 7.677649 9.100728 8.212685 48 H 2.674674 8.044442 6.794729 8.420493 6.039856 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406570 0.000000 40 H 4.929326 6.131865 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394257 7.166108 4.506688 5.344253 4.655059 43 H 6.816026 5.599305 6.650628 8.332468 9.349282 44 H 7.244551 8.325997 3.662061 4.639129 7.108608 45 H 8.028972 6.785769 7.414440 9.288276 11.167952 46 H 5.482093 4.845267 4.479055 6.044129 9.511448 47 H 9.751571 8.559790 8.797368 10.735290 13.276252 48 H 7.808031 7.138932 6.533456 8.108707 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473607 7.597076 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638133 9.138456 2.245582 10.004315 0.000000 46 H 8.497682 8.099033 4.796306 7.574004 4.297090 47 H 13.190337 11.064163 4.696868 11.209074 2.451696 48 H 10.539264 10.243559 6.345035 9.119269 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634329134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3404. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1279 570. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.92D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002913 -0.000001945 2 9 0.000000293 -0.000002227 -0.000000739 3 9 -0.000000126 0.000001186 -0.000000230 4 8 -0.000000183 0.000001363 0.000000561 5 7 -0.000000033 -0.000001040 0.000002741 6 7 0.000000058 -0.000000182 -0.000001231 7 7 -0.000000221 0.000000281 0.000003453 8 7 -0.000000113 -0.000001130 0.000004821 9 7 -0.000000279 0.000002466 0.000000011 10 6 -0.000000010 0.000000023 0.000000061 11 6 0.000000145 -0.000000370 -0.000001535 12 6 0.000000088 -0.000001306 0.000001204 13 6 -0.000000047 0.000000332 0.000000004 14 6 0.000000031 0.000001011 -0.000002646 15 6 0.000000221 -0.000000978 -0.000001556 16 6 0.000000123 -0.000000799 -0.000000403 17 6 -0.000000222 0.000001777 0.000000305 18 6 0.000000207 -0.000001049 -0.000001370 19 6 0.000000099 -0.000000548 -0.000000476 20 6 -0.000000253 0.000002093 0.000000232 21 6 -0.000000002 -0.000001784 0.000003518 22 6 0.000000395 -0.000002576 -0.000001694 23 6 -0.000000095 0.000000919 -0.000000164 24 6 0.000000093 -0.000000329 -0.000001066 25 6 -0.000000324 0.000000176 0.000004790 26 6 0.000000195 -0.000001155 -0.000001140 27 6 -0.000000102 0.000001240 -0.000000689 28 6 0.000000105 -0.000000446 -0.000000875 29 6 -0.000000204 0.000001958 -0.000000400 30 6 -0.000000106 0.000001122 -0.000000512 31 6 -0.000000197 0.000001854 -0.000000217 32 1 0.000000258 -0.000001283 -0.000002005 33 1 0.000000088 -0.000001406 0.000001337 34 1 0.000000223 -0.000002382 0.000000808 35 1 -0.000000092 0.000001933 -0.000002265 36 1 -0.000000016 0.000001442 -0.000002711 37 1 0.000000135 0.000000681 -0.000003818 38 1 -0.000000259 0.000001398 0.000001686 39 1 -0.000000341 0.000002685 0.000000596 40 1 0.000000210 -0.000001466 -0.000000795 41 1 -0.000000396 0.000003223 0.000000487 42 1 0.000000158 -0.000002915 0.000003155 43 1 0.000000507 -0.000003486 -0.000001830 44 1 -0.000000429 0.000001015 0.000005645 45 1 0.000000351 -0.000002360 -0.000001431 46 1 -0.000000178 0.000001871 -0.000000608 47 1 0.000000177 -0.000001087 -0.000000941 48 1 -0.000000356 0.000003167 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001527 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 0.000000007 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -5.73D-11 DEPred=-5.16D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-8.92941125D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98534 0.01466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 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 0.000008 0.000004 NO Predicted change in Energy=-4.488203D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560508 2 9 0 -3.564199 -1.141139 1.726117 3 9 0 -6.997827 -1.095856 -1.446824 4 8 0 -0.865137 0.299105 -1.248621 5 7 0 -2.138683 2.031012 0.744903 6 7 0 1.551831 -1.018684 0.226075 7 7 0 -1.836906 2.740396 -0.362825 8 7 0 -3.519355 3.728118 0.763305 9 7 0 8.662035 0.908778 -1.677660 10 6 0 -1.555351 -0.206455 -0.134780 11 6 0 -0.883255 -1.559374 0.254226 12 6 0 -1.436222 0.798077 1.034079 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502907 -0.946776 15 6 0 0.480488 -1.380397 0.864378 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507679 -0.230942 -1.770222 18 6 0 2.651607 -0.963626 1.052156 19 6 0 -5.296487 -1.126416 0.164183 20 6 0 -4.838472 -0.441988 -2.116404 21 6 0 -3.143246 2.630363 1.400126 22 6 0 2.402605 -1.301816 2.359312 23 6 0 -5.711752 -0.886717 -1.136788 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694762 3.745800 -0.308715 26 6 0 5.110001 -0.509801 1.272891 27 6 0 4.036725 -0.229554 -0.871131 28 6 0 6.322518 -0.131781 0.722083 29 6 0 5.244369 0.149952 -1.433823 30 6 0 6.396697 0.200976 -0.638267 31 6 0 7.645468 0.591183 -1.211230 32 1 0 -1.524013 -2.012517 1.016869 33 1 0 -0.379406 1.029942 1.189493 34 1 0 -1.852703 0.390278 1.955064 35 1 0 -0.145845 -2.084454 -1.712895 36 1 0 -1.791228 -2.664026 -1.378805 37 1 0 -0.399243 -3.470724 -0.634995 38 1 0 -1.068410 1.252705 -1.303736 39 1 0 -2.801788 0.108824 -2.519677 40 1 0 -5.983362 -1.475472 0.925899 41 1 0 -5.196851 -0.267895 -3.124660 42 1 0 -3.555724 2.243188 2.321517 43 1 0 3.085090 -1.341511 3.196200 44 1 0 -2.716512 4.514514 -1.069104 45 1 0 5.073546 -0.764607 2.326797 46 1 0 3.139914 -0.270859 -1.478759 47 1 0 7.214242 -0.092771 1.338428 48 1 0 5.301343 0.407585 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055911 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122984 4.815571 7 N 5.912199 4.734294 6.521272 2.772882 1.349577 8 N 7.136051 4.963737 6.344695 4.780257 2.187867 9 N 9.345860 12.855686 15.789336 9.556296 11.125814 10 C 3.848764 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653919 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417631 2.906574 14 C 3.918416 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657662 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937861 3.808898 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124283 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128795 5.189851 6.622875 25 C 7.053722 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708947 12.423357 6.535643 7.699216 27 C 4.973003 8.083980 11.083467 4.944718 6.771809 28 C 6.072587 9.988697 13.530159 7.465368 8.733277 29 C 6.289889 9.446852 12.305428 6.114132 7.924310 30 C 6.761257 10.325262 13.481425 7.288100 8.838264 31 C 8.185532 11.716893 14.742038 8.515697 10.081130 32 H 2.767224 2.329097 6.072289 3.303053 4.099014 33 H 3.256705 3.891590 7.434560 2.591227 2.072404 34 H 3.393039 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939817 6.928043 2.532643 5.191266 36 H 4.786749 3.886277 5.438056 3.107207 5.164712 37 H 3.830541 4.584622 7.059772 3.847753 5.932864 38 H 5.192018 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436313 6.098990 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168659 6.683605 44 H 7.988068 6.365395 7.067431 4.607547 3.129264 45 H 4.428415 8.666789 12.651798 7.013064 7.895197 46 H 4.905287 7.481560 10.171304 4.051944 6.173076 47 H 6.770904 10.836243 14.517117 8.492511 9.609367 48 H 7.114108 9.936751 12.434227 6.290355 8.272170 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738314 12.739438 0.000000 10 C 3.231797 2.969042 4.488289 10.393229 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589143 2.425797 3.605261 10.456604 1.545803 13 C 4.669999 3.409157 4.386777 11.831900 1.533403 14 C 3.018414 5.376603 7.010244 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661410 12.931004 2.574527 17 C 5.495851 3.687967 4.700325 12.223316 2.546930 18 C 1.376571 5.989048 7.757362 6.861708 4.436284 19 C 6.849445 5.215234 5.204194 14.225847 3.864169 20 C 6.830502 4.712961 5.236657 13.575005 3.842030 21 C 6.061163 2.196960 1.323656 12.320767 3.595120 22 C 2.314019 6.459331 7.932029 7.769449 4.804761 23 C 7.391512 5.363712 5.451024 14.495589 4.329254 24 C 2.453373 6.717381 8.618586 5.392281 5.550728 25 C 6.404674 1.322755 1.352588 11.785565 4.116895 26 C 3.743709 7.842121 9.627327 4.830638 6.819126 27 C 2.828655 6.601403 8.684982 4.831126 5.640396 28 C 4.877712 8.717949 10.571802 3.509255 7.924684 29 C 4.213764 7.615897 9.717690 3.509376 6.931863 30 C 5.070245 8.620716 10.617591 2.590961 7.978381 31 C 6.464513 9.759832 11.764031 1.162684 9.297851 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975688 2.731236 4.161859 9.485932 2.159913 34 H 4.070065 3.300896 3.916529 11.136662 2.193617 35 H 2.788831 5.287868 7.162271 9.302657 2.829140 36 H 4.056949 5.499280 6.959495 11.051016 2.764578 37 H 3.249712 6.381141 7.969547 10.118001 3.498893 38 H 3.790144 1.920709 4.050613 9.743699 1.932024 39 H 5.269197 3.536691 4.938842 11.522507 2.709380 40 H 7.581394 6.052062 5.759784 15.064887 4.726809 41 H 7.572042 5.288363 5.822232 13.983815 4.712078 42 H 6.412316 3.226026 2.152757 12.924694 4.004452 43 H 3.358086 7.318105 8.674031 7.740842 5.823871 44 H 7.107216 2.102387 2.149581 11.951695 4.950637 45 H 4.108536 8.202040 9.821764 5.631443 7.093178 46 H 2.446980 5.922981 8.084834 5.650215 4.884254 47 H 5.844445 9.635578 11.407895 3.492276 8.893201 48 H 4.842406 7.804155 9.969413 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581605 7.045897 5.325875 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679866 8.326091 6.620466 4.728341 27 C 5.219296 5.885491 7.081134 5.345117 4.121074 28 C 7.360711 7.820487 9.434408 7.690337 5.975667 29 C 6.581723 7.151286 8.351136 6.619094 5.506201 30 C 7.542750 8.031680 9.450555 7.694306 6.305570 31 C 8.916925 9.357419 10.751293 8.998535 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920043 6.387467 5.616461 43 H 4.944738 5.449299 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818371 8.580518 6.945471 4.859429 46 H 4.566113 5.328977 6.253283 4.559606 3.714015 47 H 8.300353 8.701537 10.409951 8.675433 6.872128 48 H 7.044677 7.611755 8.613066 6.933253 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286139 6.827749 4.503042 4.967808 22 C 6.654630 7.289121 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797894 1.469648 9.267845 9.165725 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117096 9.143451 2.509658 10.483532 10.510187 27 C 8.136409 7.597789 2.481219 9.433191 8.964651 28 C 10.316844 10.141705 3.778426 11.674837 11.520457 29 C 9.457601 8.766788 3.760660 10.737429 10.123240 30 C 10.474945 9.978203 4.270776 11.795611 11.350212 31 C 11.821733 11.197367 5.699034 13.127684 12.559281 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630456 5.466153 5.742717 34 H 2.891524 4.123422 4.789269 4.167405 5.117063 35 H 4.547006 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781836 7.101118 4.363322 5.343290 43 H 7.573202 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957792 6.324346 5.492401 45 H 9.227912 9.524064 2.744105 10.599311 10.867117 46 H 7.388453 6.654098 2.669064 8.637366 8.005655 47 H 11.240171 11.164334 4.653813 12.608156 12.542955 48 H 9.807954 8.861097 4.628225 11.031368 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831962 2.536957 9.801345 0.000000 25 C 2.089372 7.653753 5.590004 7.959530 0.000000 26 C 8.831360 3.022845 11.093194 1.402964 9.029171 27 C 8.055417 3.775694 9.774213 1.402382 7.837900 28 C 9.883819 4.406271 12.200368 2.424425 9.869626 29 C 9.194335 4.956927 11.009064 2.425332 8.787820 30 C 10.053233 5.215040 12.167421 2.801321 9.763657 31 C 11.286000 6.619654 13.438938 4.229598 10.848340 32 H 4.932053 4.210175 4.841779 5.685542 6.023789 33 H 3.200708 3.813812 6.125282 4.665768 3.870579 34 H 2.644134 4.597200 5.107105 6.059898 4.134403 35 H 6.395688 4.867237 5.722394 4.890385 6.516176 36 H 6.130332 5.780776 4.311369 6.390269 6.561047 37 H 6.992463 4.639008 5.928882 5.348562 7.579847 38 H 3.676107 5.656098 5.115234 5.628947 3.138568 39 H 4.673287 7.271874 3.372147 7.420732 4.257628 40 H 5.014881 8.509364 2.162193 9.983306 6.292920 41 H 5.752468 9.428397 2.144692 9.837586 5.504520 42 H 1.081204 6.933265 5.138544 8.219865 3.149161 43 H 7.602226 1.080621 9.816621 2.946992 8.460014 44 H 3.135160 8.472844 6.176516 8.523591 1.081474 45 H 8.938693 2.724624 11.328459 2.165072 9.361426 46 H 7.495544 4.041942 8.879651 2.146511 7.179553 47 H 10.709660 5.065160 13.184777 3.407462 10.753420 48 H 9.557953 5.899373 11.170680 3.408667 8.934333 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701873 5.033360 6.817907 6.267616 7.067069 34 H 7.053705 6.561778 8.284143 7.868338 8.649497 35 H 6.246469 4.652216 7.182045 5.841649 7.013050 36 H 7.700594 6.336358 8.755505 7.577673 8.706248 37 H 6.539026 5.498978 7.627075 6.752612 7.724390 38 H 6.922297 5.333540 7.787590 6.409693 7.568144 39 H 8.795606 7.042548 9.686066 8.119201 9.389373 40 H 11.140719 10.255914 12.380700 11.587589 12.590590 41 H 11.208397 9.504672 12.145444 10.585490 11.866438 42 H 9.152779 8.599578 10.284859 9.794174 10.582137 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590776 8.255398 10.319907 9.086146 10.091720 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387763 3.255224 0.000000 34 H 10.014041 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263551 4.742529 0.000000 36 H 9.983772 2.497023 4.715379 4.521862 1.776177 37 H 9.030421 2.473889 4.856454 4.871169 1.774211 38 H 8.739441 4.031682 2.596255 3.461022 3.486426 39 H 10.539918 4.317402 4.524858 4.582934 3.537711 40 H 13.949315 4.492492 6.144177 4.647854 6.435114 41 H 13.012470 5.803939 6.595762 6.117198 5.550281 42 H 11.860696 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653321 5.377853 5.923692 44 H 11.080765 6.955248 4.765036 5.186626 7.111201 45 H 4.579365 6.841124 5.852227 7.031705 6.730762 46 H 4.595074 5.568998 4.604048 6.095446 3.760340 47 H 2.674790 8.952425 7.677639 9.100717 8.212688 48 H 2.674674 8.044443 6.794711 8.420479 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394261 7.166110 4.506689 5.344258 4.655062 43 H 6.816025 5.599302 6.650635 8.332470 9.349279 44 H 7.244550 8.325997 3.662061 4.639131 7.108606 45 H 8.028973 6.785772 7.414442 9.288277 11.167948 46 H 5.482098 4.845276 4.479048 6.044129 9.511447 47 H 9.751574 8.559796 8.797366 10.735291 13.276249 48 H 7.808037 7.138942 6.533447 8.108707 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597075 0.000000 44 H 5.766180 4.166474 9.281403 0.000000 45 H 11.638134 9.138444 2.245582 10.004313 0.000000 46 H 8.497684 8.099018 4.796306 7.573991 4.297090 47 H 13.190339 11.064146 4.696868 11.209065 2.451696 48 H 10.539266 10.243540 6.345035 9.119249 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635610113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3064 1977. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000388 -0.000002900 -0.000001958 2 9 0.000000286 -0.000002226 -0.000000772 3 9 -0.000000134 0.000001182 -0.000000232 4 8 -0.000000161 0.000001353 0.000000573 5 7 -0.000000027 -0.000001089 0.000002797 6 7 -0.000000014 -0.000000240 -0.000001208 7 7 -0.000000172 0.000000338 0.000003388 8 7 -0.000000045 -0.000001195 0.000004770 9 7 -0.000000279 0.000002451 0.000000009 10 6 -0.000000016 0.000000019 0.000000042 11 6 0.000000197 -0.000000378 -0.000001500 12 6 0.000000126 -0.000001348 0.000001191 13 6 -0.000000042 0.000000340 0.000000000 14 6 0.000000033 0.000001031 -0.000002647 15 6 0.000000244 -0.000000954 -0.000001593 16 6 0.000000128 -0.000000813 -0.000000340 17 6 -0.000000228 0.000001788 0.000000288 18 6 0.000000211 -0.000001027 -0.000001440 19 6 0.000000099 -0.000000553 -0.000000477 20 6 -0.000000263 0.000002094 0.000000233 21 6 -0.000000097 -0.000001708 0.000003513 22 6 0.000000416 -0.000002565 -0.000001658 23 6 -0.000000089 0.000000917 -0.000000174 24 6 0.000000096 -0.000000317 -0.000001071 25 6 -0.000000397 0.000000207 0.000004863 26 6 0.000000194 -0.000001153 -0.000001133 27 6 -0.000000079 0.000001247 -0.000000690 28 6 0.000000111 -0.000000429 -0.000000911 29 6 -0.000000190 0.000001952 -0.000000377 30 6 -0.000000095 0.000001118 -0.000000528 31 6 -0.000000246 0.000001852 -0.000000193 32 1 0.000000257 -0.000001278 -0.000002011 33 1 0.000000092 -0.000001399 0.000001341 34 1 0.000000215 -0.000002378 0.000000811 35 1 -0.000000098 0.000001926 -0.000002264 36 1 -0.000000018 0.000001441 -0.000002714 37 1 0.000000132 0.000000685 -0.000003822 38 1 -0.000000262 0.000001403 0.000001693 39 1 -0.000000341 0.000002692 0.000000604 40 1 0.000000208 -0.000001472 -0.000000798 41 1 -0.000000396 0.000003226 0.000000490 42 1 0.000000163 -0.000002929 0.000003145 43 1 0.000000529 -0.000003485 -0.000001796 44 1 -0.000000416 0.000001005 0.000005648 45 1 0.000000348 -0.000002365 -0.000001424 46 1 -0.000000185 0.000001873 -0.000000615 47 1 0.000000177 -0.000001097 -0.000000939 48 1 -0.000000360 0.000003160 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000021 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= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-6.02282507D-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= 6.91406007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14386 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98434 D11 1.10212 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0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92489 D31 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99117 -0.00000 0.00000 -0.00001 -0.00001 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22150 D36 1.17174 -0.00000 0.00000 -0.00001 -0.00001 1.17174 D37 -2.94272 -0.00000 0.00000 -0.00001 -0.00001 -2.94272 D38 -0.89454 0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15879 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91645 -0.00000 0.00000 -0.00002 -0.00002 1.91643 D64 -1.25246 -0.00000 0.00000 -0.00002 -0.00002 -1.25248 D65 -2.18634 -0.00000 0.00000 -0.00002 -0.00002 -2.18636 D66 0.92794 -0.00000 0.00000 -0.00002 -0.00002 0.92792 D67 -0.12142 -0.00000 0.00000 -0.00002 -0.00002 -0.12144 D68 2.99286 -0.00000 0.00000 -0.00002 -0.00002 2.99284 D69 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D87 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12423 0.00000 0.00000 -0.00001 -0.00001 -3.12424 D90 0.01754 -0.00000 0.00000 -0.00001 -0.00001 0.01753 D91 0.01574 -0.00000 0.00000 -0.00001 -0.00001 0.01573 D92 -3.12567 -0.00000 0.00000 -0.00001 -0.00001 -3.12569 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.405589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699157 2.560516 2 9 0 -3.564204 -1.141161 1.726106 3 9 0 -6.997816 -1.095869 -1.446851 4 8 0 -0.865135 0.299125 -1.248605 5 7 0 -2.138704 2.031012 0.744923 6 7 0 1.551836 -1.018680 0.226074 7 7 0 -1.836920 2.740407 -0.362797 8 7 0 -3.519389 3.728107 0.763323 9 7 0 8.662052 0.908721 -1.677683 10 6 0 -1.555353 -0.206446 -0.134772 11 6 0 -0.883250 -1.559363 0.254230 12 6 0 -1.436237 0.798079 1.034095 13 6 0 -3.029947 -0.451152 -0.476844 14 6 0 -0.800251 -2.502891 -0.946776 15 6 0 0.480492 -1.380382 0.864381 16 6 0 -3.962136 -0.902181 0.458130 17 6 0 -3.507672 -0.230929 -1.770224 18 6 0 2.651611 -0.963611 1.052155 19 6 0 -5.296484 -1.126433 0.164164 20 6 0 -4.838463 -0.441980 -2.116414 21 6 0 -3.143279 2.630350 1.400139 22 6 0 2.402607 -1.301781 2.359317 23 6 0 -5.711744 -0.886725 -1.136806 24 6 0 3.948698 -0.565167 0.487646 25 6 0 -2.694784 3.745803 -0.308688 26 6 0 5.110004 -0.509779 1.272890 27 6 0 4.036737 -0.229587 -0.871144 28 6 0 6.322523 -0.131774 0.722077 29 6 0 5.244383 0.149904 -1.433840 30 6 0 6.396708 0.200948 -0.638281 31 6 0 7.645482 0.591139 -1.211248 32 1 0 -1.524006 -2.012513 1.016871 33 1 0 -0.379423 1.029950 1.189517 34 1 0 -1.852722 0.390271 1.955075 35 1 0 -0.145840 -2.084431 -1.712895 36 1 0 -1.791219 -2.664013 -1.378806 37 1 0 -0.399229 -3.470707 -0.635000 38 1 0 -1.068411 1.252725 -1.303713 39 1 0 -2.801780 0.108849 -2.519672 40 1 0 -5.983361 -1.475502 0.925873 41 1 0 -5.196837 -0.267880 -3.124671 42 1 0 -3.555764 2.243164 2.321522 43 1 0 3.085091 -1.341467 3.196206 44 1 0 -2.716532 4.514524 -1.069071 45 1 0 5.073544 -0.764557 2.326803 46 1 0 3.139928 -0.270907 -1.478775 47 1 0 7.214244 -0.092747 1.338425 48 1 0 5.301363 0.407510 -2.486108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595111 4.267119 6.292464 0.000000 5 N 5.055890 3.613509 6.179986 2.931819 0.000000 6 N 2.560020 5.332819 8.712129 3.122985 4.815590 7 N 5.912174 4.734300 6.521276 2.772882 1.349577 8 N 7.136031 4.963741 6.344688 4.780255 2.187867 9 N 9.345860 12.855704 15.789336 9.556306 11.125865 10 C 3.848753 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086880 6.363680 2.390151 3.835067 12 C 3.653900 2.961043 6.377562 2.405375 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906573 14 C 3.918425 4.078976 6.374920 2.818972 5.020913 15 C 1.746932 4.142386 7.832486 3.015985 4.302565 16 C 5.222130 1.350269 3.589125 3.734635 3.465657 17 C 6.248912 3.613314 3.610235 2.745186 3.649166 18 C 2.535307 6.254765 9.968649 4.388109 5.657674 19 C 6.530304 2.332525 2.343253 4.864668 4.503145 20 C 7.395835 4.108229 2.353443 4.133965 4.646679 21 C 5.937844 3.808901 6.070216 4.200047 1.340778 22 C 1.710430 6.002465 10.143829 5.124269 5.859802 23 C 7.489977 3.587887 1.339347 4.990828 4.982038 24 C 3.975775 7.636049 11.128796 5.189851 6.622899 25 C 7.053699 5.364578 6.576724 4.013807 2.088021 26 C 4.698071 8.708957 12.423357 6.535636 7.699229 27 C 4.973003 8.083996 11.083468 4.944731 6.771858 28 C 6.072587 9.988709 13.530158 7.465366 8.733300 29 C 6.289889 9.446869 12.305429 6.114147 7.924365 30 C 6.761257 10.325278 13.481425 7.288107 8.838306 31 C 8.185532 11.716910 14.742038 8.515707 10.081177 32 H 2.767227 2.329094 6.072295 3.303054 4.099012 33 H 3.256678 3.891591 7.434559 2.591227 2.072404 34 H 3.393026 2.308004 6.344581 3.353684 2.058709 35 H 4.383508 4.939808 6.928032 2.532646 5.191266 36 H 4.786758 3.886262 5.438048 3.107214 5.164710 37 H 3.830559 4.584613 7.059767 3.847755 5.932864 38 H 5.191996 4.597769 6.379203 0.976581 2.438886 39 H 6.457615 4.491152 4.495443 2.324309 3.846031 40 H 6.933704 2.569917 2.608268 5.837285 5.206704 41 H 8.351582 5.192123 2.596954 4.754447 5.441583 42 H 5.843703 3.436313 6.098975 4.874892 2.130430 43 H 2.445228 6.812814 11.103302 6.168644 6.683594 44 H 7.988043 6.365401 7.067435 4.607547 3.129264 45 H 4.428414 8.666796 12.651797 7.013050 7.895193 46 H 4.905288 7.481577 10.171305 4.051968 6.173137 47 H 6.770904 10.836254 14.517117 8.492505 9.609383 48 H 7.114109 9.936770 12.434227 6.290378 8.272237 6 7 8 9 10 6 N 0.000000 7 N 5.095210 0.000000 8 N 6.966918 2.252643 0.000000 9 N 7.608832 10.738361 12.739504 0.000000 10 C 3.231804 2.969043 4.488287 10.393244 0.000000 11 C 2.494549 4.447272 5.930071 10.046716 1.559945 12 C 3.589163 2.425797 3.605261 10.456644 1.545803 13 C 4.670002 3.409160 4.386772 11.831910 1.533403 14 C 3.018406 5.376605 7.010241 10.085063 2.550135 15 C 1.298477 4.884390 6.488907 8.867919 2.553644 16 C 5.520083 4.296384 4.661409 12.931016 2.574526 17 C 5.495851 3.687967 4.700315 12.223319 2.546930 18 C 1.376571 5.989052 7.757376 6.861708 4.436286 19 C 6.849447 5.215240 5.204192 14.225856 3.864169 20 C 6.830501 4.712963 5.236646 13.575005 3.842030 21 C 6.061184 2.196960 1.323656 12.320829 3.595118 22 C 2.314019 6.459317 7.932025 7.769448 4.804756 23 C 7.391512 5.363715 5.451017 14.495592 4.329254 24 C 2.453373 6.717398 8.618615 5.392281 5.550735 25 C 6.404690 1.322755 1.352588 11.785623 4.116895 26 C 3.743710 7.842125 9.627344 4.830638 6.819127 27 C 2.828655 6.601449 8.685037 4.831126 5.640413 28 C 4.877713 8.717963 10.571832 3.509255 7.924689 29 C 4.213765 7.615950 9.717756 3.509375 6.931881 30 C 5.070246 8.620753 10.617643 2.590961 7.978394 31 C 6.464513 9.759875 11.764091 1.162684 9.297865 32 H 3.327742 4.958997 6.082808 10.933892 2.142228 33 H 2.975713 2.731234 4.161860 9.485979 2.159914 34 H 4.070086 3.300896 3.916529 11.136704 2.193617 35 H 2.788822 5.287871 7.162269 9.302642 2.829140 36 H 4.056942 5.499284 6.959489 11.051001 2.764578 37 H 3.249699 6.381143 7.969544 10.117973 3.498893 38 H 3.790148 1.920710 4.050611 9.743721 1.932024 39 H 5.269195 3.536688 4.938830 11.522508 2.709380 40 H 7.581398 6.052068 5.759784 15.064897 4.726809 41 H 7.572039 5.288363 5.822219 13.983811 4.712078 42 H 6.412340 3.226026 2.152757 12.924759 4.004449 43 H 3.358087 7.318086 8.674022 7.740842 5.823865 44 H 7.107229 2.102387 2.149581 11.951752 4.950637 45 H 4.108536 8.202026 9.821762 5.631443 7.093174 46 H 2.446981 5.923043 8.084901 5.650215 4.884278 47 H 5.844445 9.635584 11.407916 3.492276 8.893203 48 H 4.842406 7.804225 9.969495 3.492706 7.274632 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066270 0.000000 15 C 1.504697 2.906603 3.871116 2.486085 0.000000 16 C 3.154838 3.098837 1.395199 3.812289 4.486721 17 C 3.570818 3.635093 1.396263 3.629050 4.916079 18 C 3.672444 4.451334 5.905976 4.275566 2.218719 19 C 4.435332 4.400231 2.450323 4.831659 5.824796 20 C 4.744702 4.799853 2.441106 4.682153 6.169037 21 C 4.896380 2.530849 3.609926 6.111297 5.431825 22 C 3.910831 4.571909 6.187085 4.757228 2.436296 23 C 5.069692 5.082454 2.795945 5.174057 6.526273 24 C 4.938687 5.581628 7.045901 5.325867 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142983 26 C 6.169148 6.679879 8.326092 6.620463 4.728341 27 C 5.219296 5.885532 7.081144 5.345100 4.121075 28 C 7.360711 7.820508 9.434412 7.690331 5.975667 29 C 6.581722 7.151330 8.351147 6.619076 5.506202 30 C 7.542749 8.031714 9.450563 7.694293 6.305570 31 C 8.916925 9.357457 10.751302 8.998520 7.715712 32 H 1.094319 2.812015 2.633798 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149917 2.579703 34 H 2.762937 1.089940 2.829855 4.230700 3.125494 35 H 2.165422 4.185683 3.537443 1.091009 2.744145 36 H 2.170591 4.234877 2.691605 1.092990 3.440969 37 H 2.162925 4.699340 4.007918 1.093020 2.718734 38 H 3.220141 2.409844 2.726634 3.782058 3.746063 39 H 3.762741 3.868980 2.130447 3.647095 4.943980 40 H 5.144829 5.084999 3.426304 5.605976 6.464845 41 H 5.629559 5.707339 3.426366 5.391518 7.027251 42 H 5.086771 2.870215 3.920035 6.387461 5.616467 43 H 4.944738 5.449292 7.188717 5.797335 3.496120 44 H 6.481061 4.458074 5.010679 7.275383 6.979191 45 H 6.356939 6.818370 8.580515 6.945473 4.859428 46 H 4.566113 5.329028 6.253297 4.559582 3.714016 47 H 8.300353 8.701552 10.409953 8.675429 6.872127 48 H 7.044677 7.611808 8.613081 6.933229 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640654 6.814647 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758262 1.391184 8.149425 2.424726 0.000000 21 C 3.746556 4.286129 6.827767 4.503038 4.967797 22 C 6.654634 7.289117 1.372965 8.007837 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918065 7.797893 1.469647 9.267850 9.165724 25 C 4.878314 4.314079 7.253580 5.543566 5.039917 26 C 9.117102 9.143447 2.509658 10.483536 10.510183 27 C 8.136420 7.597793 2.481219 9.433198 8.964652 28 C 10.316851 10.141703 3.778426 11.674843 11.520454 29 C 9.457613 8.766793 3.760660 10.737437 10.123241 30 C 10.474955 9.978204 4.270776 11.795618 11.350211 31 C 11.821744 11.197370 5.699034 13.127692 12.559280 32 H 2.736697 3.857054 4.305487 3.967851 4.823864 33 H 4.135685 4.487296 3.630471 5.466153 5.742716 34 H 2.891523 4.123420 4.789287 4.167404 5.117060 35 H 4.546997 3.839359 4.089923 5.565092 4.988104 36 H 3.345335 3.003218 5.342254 4.126959 3.842810 37 H 4.526209 4.631124 4.294141 5.487931 5.574457 38 H 4.015141 2.892897 4.929587 5.068694 4.212576 39 H 3.352001 1.084161 6.606633 3.866839 2.148047 40 H 2.152401 3.866126 8.651053 1.083443 3.410934 41 H 3.842302 2.165449 8.917850 3.400511 1.084124 42 H 3.678392 4.781823 7.101141 4.363311 5.343275 43 H 7.573206 8.328459 2.219827 8.915734 9.582051 44 H 5.764076 4.861774 7.957796 6.324352 5.492400 45 H 9.227914 9.524057 2.744105 10.599313 10.867111 46 H 7.388466 6.654106 2.669064 8.637374 8.005659 47 H 11.240177 11.164330 4.653813 12.608161 12.542951 48 H 9.807968 8.861105 4.628225 11.031377 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040131 8.845216 0.000000 24 C 7.831993 2.536957 9.801346 0.000000 25 C 2.089372 7.653742 5.590004 7.959552 0.000000 26 C 8.831381 3.022845 11.093194 1.402964 9.029179 27 C 8.055471 3.775694 9.774216 1.402382 7.837951 28 C 9.883851 4.406270 12.200369 2.424425 9.869646 29 C 9.194397 4.956927 11.009067 2.425332 8.787880 30 C 10.053284 5.215039 12.167423 2.801321 9.763701 31 C 11.286057 6.619654 13.438940 4.229597 10.848393 32 H 4.932050 4.210177 4.841784 5.685541 6.023789 33 H 3.200709 3.813803 6.125281 4.665796 3.870578 34 H 2.644134 4.597203 5.107103 6.059924 4.134403 35 H 6.395685 4.867241 5.722383 4.890376 6.516176 36 H 6.130325 5.780780 4.311361 6.390262 6.561047 37 H 6.992460 4.639015 5.928877 5.348548 7.579847 38 H 3.676105 5.656082 5.115236 5.628950 3.138567 39 H 4.673276 7.271868 3.372147 7.420729 4.257621 40 H 5.014879 8.509371 2.162193 9.983313 6.292925 41 H 5.752455 9.428395 2.144692 9.837582 5.504514 42 H 1.081204 6.933271 5.138530 8.219901 3.149161 43 H 7.602222 1.080621 9.816623 2.946992 8.459997 44 H 3.135159 8.472829 6.176519 8.523609 1.081474 45 H 8.938696 2.724623 11.328458 2.165072 9.361415 46 H 7.495608 4.041942 8.879656 2.146511 7.179620 47 H 10.709685 5.065159 13.184777 3.407462 10.753432 48 H 9.558029 5.899373 11.170684 3.408667 8.934412 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516191 8.389079 33 H 5.701888 5.033412 6.817932 6.267670 7.067111 34 H 7.053723 6.561819 8.284168 7.868381 8.649534 35 H 6.246466 4.652198 7.182039 5.841629 7.013037 36 H 7.700591 6.336342 8.755499 7.577656 8.706236 37 H 6.539021 5.498948 7.627063 6.752580 7.724366 38 H 6.922291 5.333564 7.787591 6.409721 7.568160 39 H 8.795598 7.042550 9.686060 8.119204 9.389372 40 H 11.140726 10.255922 12.380708 11.587598 12.590599 41 H 11.208391 9.504670 12.145438 10.585487 11.866433 42 H 9.152806 8.599633 10.284897 9.794237 10.582192 43 H 2.913954 4.322644 4.250370 5.322036 5.296144 44 H 9.590780 8.255447 10.319923 9.086206 10.091762 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387809 3.255220 0.000000 34 H 10.014081 2.600318 1.779291 0.000000 35 H 8.253182 3.058780 4.263559 4.742531 0.000000 36 H 9.983758 2.497022 4.715381 4.521857 1.776177 37 H 9.030395 2.473890 4.856457 4.871169 1.774211 38 H 8.739461 4.031681 2.596254 3.461021 3.486428 39 H 10.539917 4.317409 4.524857 4.582932 3.537709 40 H 13.949324 4.492495 6.144177 4.647853 6.435103 41 H 13.012465 5.803947 6.595760 6.117195 5.550275 42 H 11.860757 4.892948 3.583638 2.543196 6.828776 43 H 6.630067 5.142332 4.653308 5.377854 5.923697 44 H 11.080816 6.955249 4.765034 5.186626 7.111201 45 H 4.579365 6.841124 5.852224 7.031712 6.730765 46 H 4.595074 5.568997 4.604113 6.095493 3.760313 47 H 2.674790 8.952425 7.677656 9.100738 8.212685 48 H 2.674674 8.044441 6.794776 8.420530 6.039838 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983583 4.817239 0.000000 39 H 3.164107 4.705046 2.406569 0.000000 40 H 4.929316 6.131859 6.047396 4.950192 0.000000 41 H 4.515278 6.282802 4.761515 2.498849 4.299288 42 H 6.394250 7.166105 4.506686 5.344245 4.655055 43 H 6.816030 5.599312 6.650615 8.332462 9.349288 44 H 7.244553 8.325997 3.662061 4.639126 7.108613 45 H 8.028975 6.785777 7.414425 9.288266 11.167954 46 H 5.482077 4.845236 4.479088 6.044136 9.511456 47 H 9.751570 8.559789 8.797362 10.735283 13.276256 48 H 7.808015 7.138902 6.533488 8.108715 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217674 0.000000 43 H 10.473605 7.597078 0.000000 44 H 5.766177 4.166474 9.281381 0.000000 45 H 11.638126 9.138456 2.245581 10.004296 0.000000 46 H 8.497685 8.099081 4.796307 7.574057 4.297090 47 H 13.190331 11.064178 4.696867 11.209072 2.451696 48 H 10.539265 10.243614 6.345035 9.119330 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622955 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631391073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3373 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2112 127. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000542 -0.000002932 -0.000001896 2 9 0.000000304 -0.000002231 -0.000000674 3 9 -0.000000095 0.000001194 -0.000000221 4 8 -0.000000266 0.000001352 0.000000573 5 7 -0.000000018 -0.000000921 0.000002583 6 7 0.000000244 -0.000000101 -0.000001333 7 7 -0.000000287 0.000000186 0.000003607 8 7 -0.000000269 -0.000001028 0.000004901 9 7 -0.000000256 0.000002484 0.000000001 10 6 0.000000033 0.000000057 0.000000071 11 6 0.000000036 -0.000000368 -0.000001644 12 6 0.000000014 -0.000001220 0.000001253 13 6 -0.000000010 0.000000321 0.000000015 14 6 0.000000022 0.000000969 -0.000002648 15 6 0.000000135 -0.000000994 -0.000001468 16 6 0.000000092 -0.000000791 -0.000000488 17 6 -0.000000226 0.000001772 0.000000302 18 6 0.000000187 -0.000001109 -0.000001186 19 6 0.000000069 -0.000000542 -0.000000524 20 6 -0.000000239 0.000002090 0.000000250 21 6 0.000000125 -0.000001936 0.000003586 22 6 0.000000336 -0.000002577 -0.000001762 23 6 -0.000000101 0.000000908 -0.000000123 24 6 0.000000075 -0.000000352 -0.000001030 25 6 -0.000000154 0.000000087 0.000004667 26 6 0.000000234 -0.000001146 -0.000001164 27 6 -0.000000144 0.000001222 -0.000000688 28 6 0.000000092 -0.000000455 -0.000000875 29 6 -0.000000146 0.000001991 -0.000000437 30 6 -0.000000083 0.000001138 -0.000000479 31 6 -0.000000242 0.000001823 -0.000000203 32 1 0.000000253 -0.000001296 -0.000001981 33 1 0.000000074 -0.000001418 0.000001328 34 1 0.000000237 -0.000002385 0.000000799 35 1 -0.000000083 0.000001947 -0.000002263 36 1 -0.000000006 0.000001443 -0.000002702 37 1 0.000000147 0.000000673 -0.000003812 38 1 -0.000000244 0.000001411 0.000001656 39 1 -0.000000341 0.000002678 0.000000592 40 1 0.000000224 -0.000001457 -0.000000795 41 1 -0.000000391 0.000003224 0.000000482 42 1 0.000000152 -0.000002902 0.000003159 43 1 0.000000442 -0.000003478 -0.000001909 44 1 -0.000000452 0.000001058 0.000005616 45 1 0.000000355 -0.000002361 -0.000001447 46 1 -0.000000178 0.000001886 -0.000000606 47 1 0.000000164 -0.000001092 -0.000000958 48 1 -0.000000356 0.000003178 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000032 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -5.37D-11 DEPred=-3.41D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.73894934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 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2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 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D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.732209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699229 2.560510 2 9 0 -3.564197 -1.141109 1.726131 3 9 0 -6.997834 -1.095851 -1.446800 4 8 0 -0.865137 0.299079 -1.248637 5 7 0 -2.138663 2.031016 0.744875 6 7 0 1.551826 -1.018688 0.226083 7 7 0 -1.836887 2.740385 -0.362863 8 7 0 -3.519326 3.728129 0.763264 9 7 0 8.662012 0.908843 -1.677644 10 6 0 -1.555348 -0.206464 -0.134786 11 6 0 -0.883259 -1.559383 0.254233 12 6 0 -1.436207 0.798080 1.034061 13 6 0 -3.029949 -0.451160 -0.476840 14 6 0 -0.800268 -2.502928 -0.946760 15 6 0 0.480485 -1.380409 0.864384 16 6 0 -3.962136 -0.902155 0.458152 17 6 0 -3.507681 -0.230963 -1.770221 18 6 0 2.651603 -0.963640 1.052161 19 6 0 -5.296489 -1.126397 0.164202 20 6 0 -4.838477 -0.442005 -2.116396 21 6 0 -3.143219 2.630381 1.400097 22 6 0 2.402605 -1.301846 2.359315 23 6 0 -5.711756 -0.886715 -1.136770 24 6 0 3.948686 -0.565171 0.487658 25 6 0 -2.694737 3.745794 -0.308761 26 6 0 5.110011 -0.509876 1.272879 27 6 0 4.036699 -0.229469 -0.871104 28 6 0 6.322524 -0.131839 0.722074 29 6 0 5.244338 0.150055 -1.433793 30 6 0 6.396682 0.201008 -0.638255 31 6 0 7.645448 0.591232 -1.211216 32 1 0 -1.524020 -2.012516 1.016880 33 1 0 -0.379389 1.029940 1.189466 34 1 0 -1.852686 0.390293 1.955053 35 1 0 -0.145852 -2.084485 -1.712883 36 1 0 -1.791237 -2.664048 -1.378788 37 1 0 -0.399256 -3.470744 -0.634970 38 1 0 -1.068405 1.252679 -1.303762 39 1 0 -2.801791 0.108789 -2.519683 40 1 0 -5.983364 -1.475438 0.925926 41 1 0 -5.196857 -0.267925 -3.124654 42 1 0 -3.555694 2.243219 2.321494 43 1 0 3.085090 -1.341545 3.196202 44 1 0 -2.716488 4.514499 -1.069159 45 1 0 5.073573 -0.764756 2.326769 46 1 0 3.139875 -0.270720 -1.478717 47 1 0 7.214260 -0.092886 1.338404 48 1 0 5.301297 0.407757 -2.486038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595143 4.267119 6.292461 0.000000 5 N 5.055937 3.613500 6.179990 2.931819 0.000000 6 N 2.560020 5.332806 8.712128 3.122981 4.815552 7 N 5.912226 4.734289 6.521272 2.772881 1.349577 8 N 7.136078 4.963729 6.344697 4.780257 2.187867 9 N 9.345861 12.855667 15.789327 9.556277 11.125756 10 C 3.848777 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086886 6.363678 2.390152 3.835066 12 C 3.653943 2.961039 6.377565 2.405376 1.448173 13 C 5.008011 2.369501 4.135282 2.417631 2.906574 14 C 3.918404 4.078995 6.374930 2.818968 5.020914 15 C 1.746932 4.142381 7.832483 3.015996 4.302561 16 C 5.222132 1.350269 3.589125 3.734634 3.465653 17 C 6.248921 3.613314 3.610235 2.745184 3.649173 18 C 2.535307 6.254750 9.968647 4.388119 5.657653 19 C 6.530301 2.332525 2.343253 4.864666 4.503144 20 C 7.395838 4.108229 2.353443 4.133962 4.646687 21 C 5.937886 3.808891 6.070228 4.200050 1.340778 22 C 1.710429 6.002456 10.143825 5.124296 5.859820 23 C 7.489975 3.587887 1.339347 4.990826 4.982042 24 C 3.975775 7.636028 11.128793 5.189849 6.622851 25 C 7.053750 5.364565 6.576723 4.013808 2.088021 26 C 4.698073 8.708948 12.423362 6.535659 7.699233 27 C 4.973002 8.083956 11.083454 4.944683 6.771727 28 C 6.072589 9.988694 13.530161 7.465377 8.733278 29 C 6.289889 9.446826 12.305415 6.114096 7.924223 30 C 6.761257 10.325246 13.481419 7.288086 8.838218 31 C 8.185533 11.716875 14.742030 8.515680 10.081076 32 H 2.767222 2.329101 6.072284 3.303053 4.099015 33 H 3.256736 3.891589 7.434561 2.591227 2.072404 34 H 3.393058 2.308001 6.344586 3.353684 2.058709 35 H 4.383491 4.939824 6.928049 2.532641 5.191264 36 H 4.786739 3.886290 5.438062 3.107204 5.164714 37 H 3.830519 4.584632 7.059775 3.847752 5.932864 38 H 5.192040 4.597766 6.379199 0.976581 2.438888 39 H 6.457628 4.491152 4.495443 2.324307 3.846042 40 H 6.933696 2.569917 2.608268 5.837283 5.206700 41 H 8.351585 5.192123 2.596954 4.754444 5.441593 42 H 5.843737 3.436306 6.098996 4.874896 2.130430 43 H 2.445228 6.812804 11.103296 6.168673 6.683619 44 H 7.988097 6.365388 7.067430 4.607546 3.129264 45 H 4.428418 8.666803 12.651810 7.013098 7.895257 46 H 4.905285 7.481525 10.171283 4.051879 6.172950 47 H 6.770906 10.836246 14.517124 8.492530 9.609391 48 H 7.114107 9.936717 12.434206 6.290301 8.272048 6 7 8 9 10 6 N 0.000000 7 N 5.095180 0.000000 8 N 6.966880 2.252643 0.000000 9 N 7.608830 10.738253 12.739364 0.000000 10 C 3.231789 2.969041 4.488288 10.393208 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589124 2.425797 3.605261 10.456560 1.545803 13 C 4.669994 3.409156 4.386776 11.831884 1.533403 14 C 3.018423 5.376602 7.010245 10.085094 2.550136 15 C 1.298477 4.884392 6.488904 8.867918 2.553645 16 C 5.520073 4.296375 4.661406 12.930988 2.574527 17 C 5.495848 3.687969 4.700329 12.223304 2.546930 18 C 1.376571 5.989044 7.757353 6.861708 4.436282 19 C 6.849441 5.215232 5.204192 14.225834 3.864169 20 C 6.830500 4.712963 5.236662 13.574995 3.842029 21 C 6.061143 2.196960 1.323656 12.320701 3.595120 22 C 2.314018 6.459348 7.932042 7.769450 4.804768 23 C 7.391509 5.363711 5.451025 14.495578 4.329254 24 C 2.453372 6.717361 8.618560 5.392281 5.550720 25 C 6.404658 1.322755 1.352588 11.785495 4.116894 26 C 3.743709 7.842146 9.627349 4.830638 6.819134 27 C 2.828654 6.601315 8.684887 4.831126 5.640362 28 C 4.877711 8.717956 10.571805 3.509255 7.924686 29 C 4.213763 7.615803 9.717587 3.509375 6.931829 30 C 5.070244 8.620670 10.617535 2.590961 7.978365 31 C 6.464511 9.759777 11.763965 1.162684 9.297832 32 H 3.327744 4.958996 6.082810 10.933894 2.142228 33 H 2.975664 2.731236 4.161860 9.485880 2.159913 34 H 4.070045 3.300896 3.916529 11.136618 2.193617 35 H 2.788839 5.287866 7.162271 9.302673 2.829140 36 H 4.056956 5.499280 6.959497 11.051031 2.764579 37 H 3.249725 6.381140 7.969547 10.118030 3.498894 38 H 3.790137 1.920709 4.050613 9.743666 1.932024 39 H 5.269195 3.536695 4.938849 11.522495 2.709380 40 H 7.581390 6.052058 5.759779 15.064873 4.726809 41 H 7.572041 5.288366 5.822239 13.983808 4.712077 42 H 6.412295 3.226026 2.152757 12.924627 4.004453 43 H 3.358086 7.318125 8.674047 7.740844 5.823878 44 H 7.107201 2.102387 2.149581 11.951622 4.950636 45 H 4.108536 8.202110 9.821837 5.631443 7.093204 46 H 2.446978 5.922841 8.084691 5.650215 4.884199 47 H 5.844444 9.635611 11.407927 3.492276 8.893212 48 H 4.842405 7.804018 9.969264 3.492705 7.274561 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812304 4.486717 17 C 3.570813 3.635097 1.396263 3.629050 4.916079 18 C 3.672445 4.451312 5.905973 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831674 5.824792 20 C 4.744698 4.799857 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609932 6.111302 5.431818 22 C 3.910830 4.571921 6.187090 4.757218 2.436296 23 C 5.069690 5.082457 2.795945 5.174067 6.526270 24 C 4.938687 5.581584 7.045892 5.325882 3.582590 25 C 5.634121 3.475066 4.213672 6.560685 6.142984 26 C 6.169148 6.679877 8.326098 6.620457 4.728341 27 C 5.219295 5.885424 7.081109 5.345147 4.121073 28 C 7.360711 7.820485 9.434411 7.690334 5.975667 29 C 6.581721 7.151219 8.351110 6.619123 5.506200 30 C 7.542749 8.031643 9.450542 7.694319 6.305569 31 C 8.916924 9.357378 10.751279 8.998550 7.715710 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125481 35 H 2.165421 4.185678 3.537453 1.091009 2.744144 36 H 2.170591 4.234881 2.691615 1.092990 3.440969 37 H 2.162925 4.699340 4.007923 1.093020 2.718733 38 H 3.220143 2.409845 2.726631 3.782054 3.746073 39 H 3.762735 3.868985 2.130448 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605994 6.464840 41 H 5.629553 5.707343 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920045 6.387469 5.616456 43 H 4.944737 5.449310 7.188722 5.797323 3.496120 44 H 6.481060 4.458074 5.010675 7.275381 6.979195 45 H 6.356940 6.818415 8.580538 6.945448 4.859430 46 H 4.566112 5.328876 6.253243 4.559656 3.714013 47 H 8.300352 8.701553 10.409961 8.675421 6.872128 48 H 7.044676 7.611663 8.613029 6.933294 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814649 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746557 4.286144 6.827738 4.503042 4.967814 22 C 6.654630 7.289125 1.372965 8.007830 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918051 7.797892 1.469648 9.267840 9.165724 25 C 4.878307 4.314085 7.253567 5.543559 5.039923 26 C 9.117100 9.143461 2.509659 10.483535 10.510195 27 C 8.136387 7.597769 2.481219 9.433172 8.964635 28 C 10.316844 10.141710 3.778427 11.674837 11.520462 29 C 9.457577 8.766767 3.760659 10.737409 10.123223 30 C 10.474932 9.978194 4.270776 11.795601 11.350206 31 C 11.821718 11.197356 5.699034 13.127672 12.559272 32 H 2.736693 3.857042 4.305487 3.967844 4.823851 33 H 4.135685 4.487297 3.630445 5.466153 5.742718 34 H 2.891524 4.123425 4.789256 4.167406 5.117066 35 H 4.547013 3.839366 4.089929 5.565110 4.988115 36 H 3.345357 3.003215 5.342259 4.126981 3.842812 37 H 4.526222 4.631122 4.294150 5.487944 5.574457 38 H 4.015137 2.892895 4.929595 5.068690 4.212573 39 H 3.352001 1.084161 6.606640 3.866839 2.148046 40 H 2.152400 3.866126 8.651042 1.083443 3.410934 41 H 3.842301 2.165449 8.917855 3.400511 1.084124 42 H 3.678398 4.781841 7.101104 4.363323 5.343297 43 H 7.573201 8.328468 2.219827 8.915727 9.582055 44 H 5.764066 4.861778 7.957789 6.324342 5.492402 45 H 9.227928 9.524085 2.744106 10.599324 10.867135 46 H 7.388419 6.654063 2.669062 8.637338 8.005628 47 H 11.240177 11.164346 4.653814 12.608161 12.542966 48 H 9.807921 8.861064 4.628224 11.031341 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865760 0.000000 23 C 5.040143 8.845214 0.000000 24 C 7.831935 2.536958 9.801342 0.000000 25 C 2.089372 7.653770 5.590004 7.959508 0.000000 26 C 8.831376 3.022847 11.093199 1.402964 9.029198 27 C 8.055329 3.775693 9.774198 1.402382 7.837805 28 C 9.883818 4.406273 12.200371 2.424425 9.869633 29 C 9.194241 4.956927 11.009047 2.425332 8.787717 30 C 10.053181 5.215041 12.167413 2.801321 9.763605 31 C 11.285939 6.619656 13.438928 4.229598 10.848277 32 H 4.932053 4.210174 4.841774 5.685542 6.023789 33 H 3.200708 3.813825 6.125283 4.665741 3.870579 34 H 2.644134 4.597202 5.107107 6.059874 4.134403 35 H 6.395687 4.867233 5.722399 4.890392 6.516175 36 H 6.130336 5.780771 4.311375 6.390275 6.561047 37 H 6.992464 4.638996 5.928885 5.348574 7.579846 38 H 3.676107 5.656115 5.115233 5.628940 3.138567 39 H 4.673294 7.271881 3.372147 7.420732 4.257634 40 H 5.014878 8.509360 2.162193 9.983299 6.292914 41 H 5.752475 9.428400 2.144692 9.837586 5.504525 42 H 1.081204 6.933270 5.138549 8.219837 3.149161 43 H 7.602238 1.080621 9.816620 2.946992 8.460035 44 H 3.135160 8.472863 6.176514 8.523571 1.081474 45 H 8.938756 2.724628 11.328474 2.165072 9.361502 46 H 7.495414 4.041940 8.879626 2.146510 7.179407 47 H 10.709685 5.065162 13.184785 3.407462 10.753457 48 H 9.557822 5.899373 11.170655 3.408667 8.934181 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516195 8.389081 33 H 5.701886 5.033279 6.817904 6.267535 7.067025 34 H 7.053709 6.561717 8.284136 7.868275 8.649460 35 H 6.246461 4.652248 7.182042 5.841679 7.013063 36 H 7.700586 6.336384 8.755502 7.577699 8.706260 37 H 6.539010 5.499029 7.627068 6.752663 7.724412 38 H 6.922319 5.333484 7.787601 6.409635 7.568120 39 H 8.795618 7.042527 9.686073 8.119179 9.389366 40 H 11.140721 10.255897 12.380698 11.587571 12.590579 41 H 11.208406 9.504659 12.145451 10.585475 11.866433 42 H 9.152790 8.599494 10.284854 9.794084 10.582085 43 H 2.913957 4.322643 4.250373 5.322036 5.296147 44 H 9.590807 8.255301 10.319918 9.086038 10.091667 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387714 3.255228 0.000000 34 H 10.014000 2.600324 1.779291 0.000000 35 H 8.253211 3.058780 4.263546 4.742528 0.000000 36 H 9.983785 2.497022 4.715378 4.521865 1.776177 37 H 9.030447 2.473890 4.856452 4.871169 1.774211 38 H 8.739412 4.031682 2.596256 3.461023 3.486424 39 H 10.539908 4.317396 4.524859 4.582937 3.537710 40 H 13.949302 4.492491 6.144177 4.647855 6.435122 41 H 13.012464 5.803932 6.595763 6.117201 5.550283 42 H 11.860635 4.892953 3.583635 2.543196 6.828780 43 H 6.630069 5.142329 4.653337 5.377857 5.923687 44 H 11.080700 6.955247 4.765036 5.186625 7.111199 45 H 4.579365 6.841122 5.852281 7.031741 6.730741 46 H 4.595074 5.569001 4.603926 6.095357 3.760396 47 H 2.674790 8.952424 7.677657 9.100727 8.212677 48 H 2.674673 8.044446 6.794604 8.420396 6.039907 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164093 4.705038 2.406570 0.000000 40 H 4.929343 6.131876 6.047392 4.950192 0.000000 41 H 4.515274 6.282799 4.761513 2.498849 4.299288 42 H 6.394267 7.166111 4.506690 5.344264 4.655061 43 H 6.816019 5.599288 6.650653 8.332478 9.349275 44 H 7.244549 8.325995 3.662060 4.639136 7.108600 45 H 8.028953 6.785729 7.414492 9.288301 11.167958 46 H 5.482141 4.845360 4.478948 6.044091 9.511422 47 H 9.751563 8.559775 8.797393 10.735306 13.276252 48 H 7.808075 7.139015 6.533359 8.108672 11.938656 41 42 43 44 45 41 H 0.000000 42 H 6.217699 0.000000 43 H 10.473611 7.597082 0.000000 44 H 5.766184 4.166474 9.281426 0.000000 45 H 11.638152 9.138500 2.245587 10.004395 0.000000 46 H 8.497660 8.098897 4.796304 7.573839 4.297090 47 H 13.190351 11.064165 4.696872 11.209108 2.451696 48 H 10.539242 10.243416 6.345035 9.119087 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641999494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000381 -0.000002820 -0.000001930 2 9 0.000000313 -0.000002224 -0.000000781 3 9 -0.000000127 0.000001187 -0.000000218 4 8 -0.000000018 0.000001363 0.000000523 5 7 0.000000019 -0.000001069 0.000002713 6 7 0.000000136 -0.000000139 -0.000001324 7 7 -0.000000313 0.000000335 0.000003558 8 7 -0.000000036 -0.000001057 0.000004771 9 7 -0.000000358 0.000002415 0.000000051 10 6 -0.000000118 0.000000040 0.000000158 11 6 0.000000169 -0.000000311 -0.000001607 12 6 0.000000099 -0.000001286 0.000001179 13 6 -0.000000046 0.000000306 -0.000000112 14 6 0.000000051 0.000001064 -0.000002693 15 6 0.000000184 -0.000001120 -0.000001478 16 6 0.000000071 -0.000000837 -0.000000280 17 6 -0.000000233 0.000001797 0.000000283 18 6 0.000000144 -0.000001032 -0.000001339 19 6 0.000000123 -0.000000544 -0.000000453 20 6 -0.000000296 0.000002081 0.000000254 21 6 -0.000000001 -0.000001943 0.000003509 22 6 0.000000490 -0.000002582 -0.000001739 23 6 -0.000000097 0.000000927 -0.000000217 24 6 0.000000127 -0.000000299 -0.000001018 25 6 -0.000000337 0.000000186 0.000004722 26 6 0.000000132 -0.000001170 -0.000001124 27 6 -0.000000063 0.000001262 -0.000000700 28 6 0.000000087 -0.000000424 -0.000000834 29 6 -0.000000346 0.000001909 -0.000000421 30 6 -0.000000107 0.000001082 -0.000000433 31 6 -0.000000033 0.000001945 -0.000000309 32 1 0.000000265 -0.000001269 -0.000001984 33 1 0.000000117 -0.000001426 0.000001369 34 1 0.000000235 -0.000002399 0.000000794 35 1 -0.000000103 0.000001922 -0.000002260 36 1 -0.000000038 0.000001456 -0.000002716 37 1 0.000000120 0.000000683 -0.000003805 38 1 -0.000000262 0.000001371 0.000001743 39 1 -0.000000345 0.000002682 0.000000624 40 1 0.000000194 -0.000001477 -0.000000802 41 1 -0.000000402 0.000003226 0.000000479 42 1 0.000000133 -0.000002906 0.000003173 43 1 0.000000537 -0.000003502 -0.000001792 44 1 -0.000000433 0.000001029 0.000005654 45 1 0.000000351 -0.000002367 -0.000001451 46 1 -0.000000200 0.000001857 -0.000000659 47 1 0.000000200 -0.000001094 -0.000000925 48 1 -0.000000366 0.000003171 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001528 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 0.000000035 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= -9.55D-12 DEPred=-1.73D-11 R= 5.51D-01 Trust test= 5.51D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.58316007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54276 0.45724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -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=-8.674813D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699205 2.560510 2 9 0 -3.564198 -1.141131 1.726121 3 9 0 -6.997829 -1.095855 -1.446817 4 8 0 -0.865136 0.299095 -1.248625 5 7 0 -2.138676 2.031013 0.744894 6 7 0 1.551829 -1.018686 0.226078 7 7 0 -1.836898 2.740392 -0.362838 8 7 0 -3.519345 3.728122 0.763290 9 7 0 8.662026 0.908800 -1.677656 10 6 0 -1.555350 -0.206459 -0.134782 11 6 0 -0.883256 -1.559377 0.254230 12 6 0 -1.436217 0.798078 1.034074 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800262 -2.502914 -0.946769 15 6 0 0.480487 -1.380401 0.864381 16 6 0 -3.962136 -0.902165 0.458143 17 6 0 -3.507679 -0.230949 -1.770222 18 6 0 2.651605 -0.963630 1.052158 19 6 0 -5.296487 -1.126410 0.164188 20 6 0 -4.838473 -0.441994 -2.116401 21 6 0 -3.143238 2.630369 1.400115 22 6 0 2.402605 -1.301824 2.359314 23 6 0 -5.711753 -0.886717 -1.136783 24 6 0 3.948689 -0.565169 0.487653 25 6 0 -2.694752 3.745798 -0.308731 26 6 0 5.110005 -0.509829 1.272886 27 6 0 4.036715 -0.229523 -0.871121 28 6 0 6.322520 -0.131804 0.722078 29 6 0 5.244357 0.149989 -1.433813 30 6 0 6.396691 0.200987 -0.638264 31 6 0 7.645460 0.591200 -1.211226 32 1 0 -1.524015 -2.012517 1.016874 33 1 0 -0.379401 1.029941 1.189485 34 1 0 -1.852699 0.390283 1.955060 35 1 0 -0.145847 -2.084465 -1.712890 36 1 0 -1.791231 -2.664033 -1.378799 37 1 0 -0.399248 -3.470731 -0.634985 38 1 0 -1.068407 1.252696 -1.303744 39 1 0 -2.801789 0.108813 -2.519679 40 1 0 -5.983363 -1.475462 0.925907 41 1 0 -5.196852 -0.267905 -3.124659 42 1 0 -3.555715 2.243199 2.321507 43 1 0 3.085090 -1.341519 3.196202 44 1 0 -2.716501 4.514509 -1.069123 45 1 0 5.073557 -0.764663 2.326786 46 1 0 3.139899 -0.270807 -1.478744 47 1 0 7.214249 -0.092815 1.338417 48 1 0 5.301325 0.407648 -2.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595131 4.267119 6.292463 0.000000 5 N 5.055918 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122983 4.815565 7 N 5.912206 4.734293 6.521273 2.772881 1.349577 8 N 7.136059 4.963737 6.344697 4.780256 2.187867 9 N 9.345860 12.855679 15.789331 9.556287 11.125794 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906574 14 C 3.918413 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254754 9.968648 4.388115 5.657659 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937869 3.808897 6.070226 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124285 5.859812 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128794 5.189849 6.622866 25 C 7.053730 5.364572 6.576725 4.013808 2.088021 26 C 4.698072 8.708948 12.423359 6.535648 7.699223 27 C 4.973002 8.083971 11.083461 4.944703 6.771779 28 C 6.072588 9.988696 13.530159 7.465370 8.733278 29 C 6.289889 9.446842 12.305422 6.114117 7.924279 30 C 6.761257 10.325256 13.481422 7.288093 8.838248 31 C 8.185532 11.716886 14.742034 8.515690 10.081111 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256713 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308001 6.344583 3.353684 2.058709 35 H 4.383498 4.939818 6.928045 2.532643 5.191265 36 H 4.786747 3.886280 5.438058 3.107206 5.164712 37 H 3.830535 4.584624 7.059772 3.847753 5.932864 38 H 5.192023 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843722 3.436312 6.098991 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168662 6.683608 44 H 7.988076 6.365394 7.067433 4.607547 3.129264 45 H 4.428416 8.666796 12.651803 7.013075 7.895220 46 H 4.905286 7.481546 10.171295 4.051919 6.173030 47 H 6.770905 10.836245 14.517120 8.492517 9.609377 48 H 7.114108 9.936738 12.434217 6.290333 8.272125 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608831 10.738291 12.739411 0.000000 10 C 3.231795 2.969041 4.488289 10.393221 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589138 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409157 4.386777 11.831894 1.533403 14 C 3.018417 5.376602 7.010245 10.085083 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520076 4.296379 4.661410 12.930998 2.574527 17 C 5.495850 3.687968 4.700326 12.223311 2.546930 18 C 1.376571 5.989045 7.757358 6.861708 4.436283 19 C 6.849443 5.215235 5.204195 14.225842 3.864169 20 C 6.830501 4.712963 5.236658 13.575000 3.842030 21 C 6.061157 2.196960 1.323656 12.320744 3.595120 22 C 2.314019 6.459335 7.932032 7.769449 4.804763 23 C 7.391511 5.363712 5.451025 14.495584 4.329254 24 C 2.453373 6.717373 8.618577 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785539 4.116895 26 C 3.743709 7.842130 9.627336 4.830638 6.819129 27 C 2.828654 6.601370 8.684947 4.831126 5.640383 28 C 4.877712 8.717951 10.571804 3.509255 7.924685 29 C 4.213763 7.615862 9.717652 3.509376 6.931850 30 C 5.070244 8.620698 10.617571 2.590961 7.978375 31 C 6.464512 9.759811 11.764007 1.162684 9.297844 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975681 2.731236 4.161859 9.485915 2.159913 34 H 4.070059 3.300896 3.916529 11.136648 2.193617 35 H 2.788833 5.287867 7.162271 9.302661 2.829140 36 H 4.056951 5.499280 6.959495 11.051020 2.764578 37 H 3.249717 6.381141 7.969547 10.118011 3.498893 38 H 3.790141 1.920709 4.050612 9.743686 1.932024 39 H 5.269196 3.536692 4.938843 11.522501 2.709380 40 H 7.581393 6.052062 5.759784 15.064882 4.726809 41 H 7.572041 5.288364 5.822234 13.983811 4.712078 42 H 6.412311 3.226026 2.152757 12.924672 4.004452 43 H 3.358086 7.318109 8.674034 7.740843 5.823873 44 H 7.107210 2.102387 2.149581 11.951666 4.950637 45 H 4.108536 8.202066 9.821792 5.631443 7.093188 46 H 2.446979 5.922928 8.084780 5.650215 4.884233 47 H 5.844445 9.635590 11.407908 3.492276 8.893205 48 H 4.842405 7.804104 9.969358 3.492706 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581598 7.045895 5.325877 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679871 8.326094 6.620462 4.728341 27 C 5.219295 5.885467 7.081124 5.345127 4.121073 28 C 7.360711 7.820488 9.434409 7.690335 5.975667 29 C 6.581722 7.151262 8.351126 6.619104 5.506200 30 C 7.542749 8.031668 9.450550 7.694310 6.305569 31 C 8.916924 9.357406 10.751287 8.998539 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084999 3.426304 5.605988 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616460 43 H 4.944738 5.449302 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818389 8.580525 6.945462 4.859429 46 H 4.566112 5.328940 6.253267 4.559624 3.714014 47 H 8.300353 8.701545 10.409955 8.675428 6.872127 48 H 7.044676 7.611722 8.613052 6.933267 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286140 6.827746 4.503043 4.967809 22 C 6.654630 7.289122 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918055 7.797893 1.469647 9.267843 9.165724 25 C 4.878311 4.314084 7.253569 5.543563 5.039922 26 C 9.117098 9.143454 2.509658 10.483533 10.510190 27 C 8.136401 7.597780 2.481219 9.433183 8.964644 28 C 10.316844 10.141706 3.778426 11.674837 11.520459 29 C 9.457592 8.766779 3.760659 10.737421 10.123232 30 C 10.474940 9.978199 4.270776 11.795607 11.350209 31 C 11.821727 11.197362 5.699034 13.127679 12.559276 32 H 2.736694 3.857047 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891523 4.123423 4.789266 4.167404 5.117063 35 H 4.547008 3.839365 4.089927 5.565105 4.988113 36 H 3.345349 3.003216 5.342258 4.126974 3.842812 37 H 4.526217 4.631123 4.294149 5.487939 5.574457 38 H 4.015139 2.892897 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781837 7.101115 4.363322 5.343291 43 H 7.573202 8.328465 2.219827 8.915728 9.582053 44 H 5.764071 4.861777 7.957789 6.324347 5.492402 45 H 9.227919 9.524071 2.744105 10.599316 10.867123 46 H 7.388440 6.654084 2.669063 8.637354 8.005644 47 H 11.240174 11.164338 4.653813 12.608158 12.542958 48 H 9.807941 8.861083 4.628224 11.031357 10.182046 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831953 2.536957 9.801343 0.000000 25 C 2.089372 7.653757 5.590005 7.959521 0.000000 26 C 8.831368 3.022846 11.093196 1.402964 9.029181 27 C 8.055385 3.775693 9.774206 1.402382 7.837864 28 C 9.883821 4.406271 12.200369 2.424425 9.869628 29 C 9.194301 4.956927 11.009057 2.425332 8.787781 30 C 10.053215 5.215040 12.167417 2.801321 9.763637 31 C 11.285979 6.619655 13.438933 4.229598 10.848316 32 H 4.932053 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813814 6.125282 4.665759 3.870579 34 H 2.644134 4.597201 5.107105 6.059891 4.134403 35 H 6.395688 4.867236 5.722395 4.890386 6.516176 36 H 6.130333 5.780775 4.311370 6.390271 6.561046 37 H 6.992464 4.639005 5.928882 5.348566 7.579847 38 H 3.676107 5.656102 5.115235 5.628942 3.138567 39 H 4.673288 7.271876 3.372147 7.420731 4.257629 40 H 5.014881 8.509363 2.162193 9.983304 6.292920 41 H 5.752469 9.428398 2.144692 9.837586 5.504522 42 H 1.081204 6.933267 5.138545 8.219857 3.149161 43 H 7.602229 1.080621 9.816621 2.946992 8.460018 44 H 3.135160 8.472848 6.176517 8.523582 1.081474 45 H 8.938718 2.724626 11.328465 2.165072 9.361454 46 H 7.495496 4.041941 8.879641 2.146511 7.179498 47 H 10.709672 5.065161 13.184780 3.407462 10.753434 48 H 9.557905 5.899373 11.170669 3.408667 8.934276 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701879 5.033332 6.817908 6.267588 7.067054 34 H 7.053709 6.561757 8.284143 7.868316 8.649486 35 H 6.246465 4.652227 7.182043 5.841658 7.013054 36 H 7.700590 6.336366 8.755503 7.577681 8.706251 37 H 6.539020 5.498996 7.627072 6.752630 7.724397 38 H 6.922304 5.333517 7.787593 6.409670 7.568134 39 H 8.795610 7.042539 9.686068 8.119191 9.389369 40 H 11.140720 10.255907 12.380700 11.587582 12.590586 41 H 11.208400 9.504666 12.145446 10.585483 11.866435 42 H 9.152785 8.599548 10.284860 9.794142 10.582120 43 H 2.913955 4.322643 4.250371 5.322036 5.296146 44 H 9.590786 8.255360 10.319909 9.086104 10.091699 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387747 3.255225 0.000000 34 H 10.014028 2.600322 1.779291 0.000000 35 H 8.253200 3.058780 4.263550 4.742529 0.000000 36 H 9.983775 2.497023 4.715379 4.521862 1.776177 37 H 9.030430 2.473889 4.856453 4.871169 1.774211 38 H 8.739429 4.031682 2.596255 3.461022 3.486425 39 H 10.539913 4.317401 4.524858 4.582935 3.537712 40 H 13.949310 4.492492 6.144176 4.647853 6.435116 41 H 13.012466 5.803938 6.595762 6.117198 5.550282 42 H 11.860676 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653324 5.377855 5.923690 44 H 11.080739 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852248 7.031721 6.730753 46 H 4.595074 5.568999 4.604005 6.095415 3.760359 47 H 2.674790 8.952425 7.677648 9.100724 8.212683 48 H 2.674674 8.044443 6.794674 8.420450 6.039877 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929334 6.131870 6.047394 4.950192 0.000000 41 H 4.515276 6.282800 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344258 4.655063 43 H 6.816024 5.599299 6.650639 8.332472 9.349278 44 H 7.244550 8.325996 3.662061 4.639133 7.108606 45 H 8.028965 6.785756 7.414459 9.288286 11.167953 46 H 5.482113 4.845307 4.479009 6.044113 9.511437 47 H 9.751569 8.559788 8.797375 10.735296 13.276250 48 H 7.808049 7.138968 6.533413 8.108692 11.938671 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473609 7.597077 0.000000 44 H 5.766182 4.166474 9.281407 0.000000 45 H 11.638141 9.138468 2.245584 10.004342 0.000000 46 H 8.497674 8.098974 4.796305 7.573933 4.297090 47 H 13.190342 11.064156 4.696869 11.209080 2.451697 48 H 10.539255 10.243495 6.345035 9.119187 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638358436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3134 588. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000375 -0.000002922 -0.000001979 2 9 0.000000284 -0.000002224 -0.000000756 3 9 -0.000000169 0.000001180 -0.000000241 4 8 -0.000000188 0.000001373 0.000000563 5 7 -0.000000095 -0.000001025 0.000002823 6 7 -0.000000102 -0.000000243 -0.000001181 7 7 -0.000000177 0.000000249 0.000003425 8 7 -0.000000112 -0.000001177 0.000004863 9 7 -0.000000226 0.000002482 -0.000000016 10 6 -0.000000041 -0.000000001 0.000000097 11 6 0.000000189 -0.000000377 -0.000001479 12 6 0.000000111 -0.000001340 0.000001197 13 6 -0.000000090 0.000000339 -0.000000025 14 6 0.000000038 0.000001038 -0.000002648 15 6 0.000000263 -0.000000942 -0.000001623 16 6 0.000000174 -0.000000773 -0.000000445 17 6 -0.000000162 0.000001768 0.000000385 18 6 0.000000211 -0.000001021 -0.000001469 19 6 0.000000113 -0.000000553 -0.000000443 20 6 -0.000000240 0.000002103 0.000000203 21 6 0.000000016 -0.000001790 0.000003496 22 6 0.000000404 -0.000002588 -0.000001622 23 6 -0.000000098 0.000000916 -0.000000145 24 6 0.000000097 -0.000000315 -0.000001113 25 6 -0.000000352 0.000000220 0.000004787 26 6 0.000000254 -0.000001155 -0.000001130 27 6 -0.000000050 0.000001275 -0.000000753 28 6 0.000000152 -0.000000400 -0.000001075 29 6 -0.000000058 0.000001976 -0.000000274 30 6 -0.000000008 0.000001160 -0.000000581 31 6 -0.000000534 0.000001752 -0.000000058 32 1 0.000000273 -0.000001282 -0.000002023 33 1 0.000000072 -0.000001398 0.000001337 34 1 0.000000235 -0.000002358 0.000000778 35 1 -0.000000105 0.000001918 -0.000002255 36 1 -0.000000006 0.000001441 -0.000002711 37 1 0.000000132 0.000000680 -0.000003825 38 1 -0.000000251 0.000001398 0.000001675 39 1 -0.000000347 0.000002680 0.000000597 40 1 0.000000203 -0.000001464 -0.000000797 41 1 -0.000000407 0.000003221 0.000000474 42 1 0.000000175 -0.000002894 0.000003115 43 1 0.000000550 -0.000003496 -0.000001778 44 1 -0.000000429 0.000001018 0.000005642 45 1 0.000000347 -0.000002396 -0.000001399 46 1 -0.000000188 0.000001889 -0.000000591 47 1 0.000000151 -0.000001122 -0.000000942 48 1 -0.000000384 0.000003178 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001530 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 0.000000043 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= 6.82D-12 DEPred=-8.67D-12 R=-7.86D-01 Trust test=-7.86D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.09870219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28761 0.71239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 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2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 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0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 0.00000 2.12501 A64 2.08571 0.00000 -0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 -0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 -0.00000 0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 -0.00000 0.00000 -0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 -0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 -0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 -0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 0.00000 -0.00000 3.10558 D9 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D10 -0.98433 0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 -0.00000 0.00000 -3.10595 D19 0.04302 0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 0.00000 -3.13786 D24 0.00519 0.00000 -0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 0.00000 0.00000 -0.00000 0.00000 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00000 0.00000 1.24385 D32 -2.99117 0.00000 0.00000 -0.00000 0.00000 -2.99117 D33 -2.99539 0.00000 0.00000 -0.00000 0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 -0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 -0.00000 0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 -0.00000 0.00000 -2.94272 D38 -0.89454 0.00000 0.00000 -0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 -0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 -0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 -0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 0.00000 -0.98665 D53 2.15880 -0.00000 0.00000 -0.00000 0.00000 2.15880 D54 1.12699 0.00000 -0.00000 0.00000 0.00000 1.12699 D55 -0.97566 0.00000 -0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 0.00000 -0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 0.00000 0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 -0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 -0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 -0.00000 0.00000 0.00000 -1.02528 D63 1.91646 0.00000 0.00001 -0.00001 0.00001 1.91646 D64 -1.25245 0.00000 0.00001 -0.00000 0.00001 -1.25245 D65 -2.18633 0.00000 0.00001 -0.00001 0.00001 -2.18633 D66 0.92794 0.00000 0.00001 -0.00000 0.00001 0.92795 D67 -0.12141 0.00000 0.00001 -0.00001 0.00001 -0.12140 D68 2.99287 0.00000 0.00001 -0.00000 0.00001 2.99287 D69 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D71 3.13597 0.00000 -0.00000 0.00000 0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 -0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D86 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D89 -3.12421 0.00000 0.00002 0.00000 0.00003 -3.12418 D90 0.01756 0.00000 0.00002 0.00000 0.00003 0.01759 D91 0.01576 0.00000 0.00003 0.00000 0.00003 0.01579 D92 -3.12565 0.00000 0.00003 0.00000 0.00003 -3.12562 D93 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-1.463756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699210 2.560514 2 9 0 -3.564199 -1.141122 1.726125 3 9 0 -6.997829 -1.095854 -1.446812 4 8 0 -0.865134 0.299086 -1.248628 5 7 0 -2.138671 2.031014 0.744884 6 7 0 1.551828 -1.018688 0.226083 7 7 0 -1.836891 2.740389 -0.362850 8 7 0 -3.519337 3.728126 0.763273 9 7 0 8.662017 0.908820 -1.677655 10 6 0 -1.555349 -0.206462 -0.134782 11 6 0 -0.883257 -1.559380 0.254235 12 6 0 -1.436214 0.798079 1.034069 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800265 -2.502922 -0.946760 15 6 0 0.480486 -1.380404 0.864386 16 6 0 -3.962136 -0.902161 0.458147 17 6 0 -3.507678 -0.230956 -1.770222 18 6 0 2.651605 -0.963633 1.052161 19 6 0 -5.296488 -1.126405 0.164193 20 6 0 -4.838473 -0.442000 -2.116400 21 6 0 -3.143232 2.630375 1.400103 22 6 0 2.402605 -1.301829 2.359317 23 6 0 -5.711753 -0.886717 -1.136780 24 6 0 3.948687 -0.565170 0.487656 25 6 0 -2.694743 3.745796 -0.308748 26 6 0 5.110011 -0.509862 1.272879 27 6 0 4.036704 -0.229487 -0.871110 28 6 0 6.322524 -0.131831 0.722072 29 6 0 5.244344 0.150031 -1.433802 30 6 0 6.396686 0.200997 -0.638262 31 6 0 7.645452 0.591215 -1.211225 32 1 0 -1.524017 -2.012516 1.016880 33 1 0 -0.379397 1.029941 1.189480 34 1 0 -1.852696 0.390288 1.955058 35 1 0 -0.145848 -2.084477 -1.712883 36 1 0 -1.791234 -2.664041 -1.378789 37 1 0 -0.399252 -3.470739 -0.634973 38 1 0 -1.068403 1.252687 -1.303750 39 1 0 -2.801787 0.108801 -2.519681 40 1 0 -5.983364 -1.475452 0.925913 41 1 0 -5.196851 -0.267915 -3.124658 42 1 0 -3.555711 2.243208 2.321496 43 1 0 3.085090 -1.341523 3.196205 44 1 0 -2.716490 4.514504 -1.069143 45 1 0 5.073570 -0.764728 2.326772 46 1 0 3.139881 -0.270748 -1.478726 47 1 0 7.214259 -0.092868 1.338403 48 1 0 5.301305 0.407718 -2.486050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595134 4.267119 6.292463 0.000000 5 N 5.055925 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122980 4.815560 7 N 5.912212 4.734293 6.521274 2.772881 1.349577 8 N 7.136066 4.963735 6.344696 4.780256 2.187867 9 N 9.345860 12.855673 15.789325 9.556278 11.125775 10 C 3.848771 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653932 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417632 2.906574 14 C 3.918410 4.078989 6.374927 2.818968 5.020913 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248919 3.613314 3.610235 2.745186 3.649171 18 C 2.535307 6.254754 9.968647 4.388114 5.657656 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395838 4.108229 2.353443 4.133964 4.646685 21 C 5.937876 3.808896 6.070225 4.200049 1.340778 22 C 1.710430 6.002459 10.143827 5.124287 5.859815 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128792 5.189845 6.622860 25 C 7.053737 5.364571 6.576725 4.013807 2.088021 26 C 4.698072 8.708951 12.423361 6.535652 7.699235 27 C 4.973002 8.083961 11.083454 4.944686 6.771747 28 C 6.072588 9.988698 13.530160 7.465372 8.733284 29 C 6.289888 9.446832 12.305413 6.114100 7.924246 30 C 6.761257 10.325252 13.481417 7.288086 8.838233 31 C 8.185532 11.716881 14.742028 8.515681 10.081094 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256720 3.891589 7.434560 2.591227 2.072404 34 H 3.393052 2.308001 6.344583 3.353684 2.058709 35 H 4.383495 4.939819 6.928045 2.532642 5.191265 36 H 4.786745 3.886281 5.438058 3.107206 5.164712 37 H 3.830530 4.584625 7.059772 3.847752 5.932864 38 H 5.192027 4.597766 6.379201 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441590 42 H 5.843730 3.436310 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168664 6.683612 44 H 7.988082 6.365394 7.067434 4.607547 3.129264 45 H 4.428417 8.666805 12.651809 7.013087 7.895250 46 H 4.905285 7.481531 10.171283 4.051889 6.172979 47 H 6.770906 10.836250 14.517123 8.492523 9.609393 48 H 7.114107 9.936724 12.434205 6.290309 8.272078 6 7 8 9 10 6 N 0.000000 7 N 5.095185 0.000000 8 N 6.966887 2.252643 0.000000 9 N 7.608830 10.738269 12.739387 0.000000 10 C 3.231792 2.969042 4.488288 10.393213 0.000000 11 C 2.494550 4.447271 5.930072 10.046714 1.559945 12 C 3.589133 2.425797 3.605261 10.456576 1.545803 13 C 4.669995 3.409158 4.386776 11.831886 1.533403 14 C 3.018419 5.376602 7.010244 10.085086 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520075 4.296379 4.661409 12.930991 2.574527 17 C 5.495848 3.687969 4.700325 12.223303 2.546930 18 C 1.376571 5.989042 7.757356 6.861708 4.436282 19 C 6.849442 5.215235 5.204194 14.225836 3.864169 20 C 6.830500 4.712964 5.236658 13.574993 3.842030 21 C 6.061152 2.196960 1.323656 12.320724 3.595120 22 C 2.314019 6.459338 7.932036 7.769450 4.804764 23 C 7.391510 5.363714 5.451024 14.495577 4.329254 24 C 2.453372 6.717365 8.618569 5.392281 5.550722 25 C 6.404663 1.322755 1.352588 11.785514 4.116895 26 C 3.743709 7.842141 9.627350 4.830638 6.819133 27 C 2.828653 6.601334 8.684910 4.831126 5.640369 28 C 4.877711 8.717956 10.571811 3.509255 7.924686 29 C 4.213762 7.615824 9.717613 3.509376 6.931836 30 C 5.070244 8.620681 10.617553 2.590961 7.978368 31 C 6.464511 9.759791 11.763986 1.162684 9.297836 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975675 2.731236 4.161860 9.485900 2.159913 34 H 4.070055 3.300896 3.916529 11.136636 2.193617 35 H 2.788834 5.287867 7.162270 9.302664 2.829140 36 H 4.056952 5.499280 6.959495 11.051023 2.764578 37 H 3.249720 6.381141 7.969546 10.118019 3.498893 38 H 3.790137 1.920709 4.050612 9.743671 1.932024 39 H 5.269194 3.536693 4.938843 11.522493 2.709380 40 H 7.581392 6.052062 5.759783 15.064876 4.726809 41 H 7.572040 5.288366 5.822234 13.983803 4.712078 42 H 6.412306 3.226026 2.152757 12.924653 4.004452 43 H 3.358086 7.318113 8.674039 7.740844 5.823874 44 H 7.107205 2.102387 2.149581 11.951639 4.950637 45 H 4.108536 8.202096 9.821828 5.631443 7.093199 46 H 2.446978 5.922870 8.084722 5.650215 4.884210 47 H 5.844444 9.635606 11.407929 3.492276 8.893210 48 H 4.842404 7.804048 9.969299 3.492706 7.274571 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672444 4.451316 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571917 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581593 7.045893 5.325878 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142983 26 C 6.169148 6.679880 8.326097 6.620457 4.728341 27 C 5.219294 5.885442 7.081112 5.345138 4.121073 28 C 7.360710 7.820492 9.434410 7.690332 5.975667 29 C 6.581720 7.151238 8.351114 6.619113 5.506200 30 C 7.542748 8.031657 9.450544 7.694313 6.305568 31 C 8.916923 9.357393 10.751281 8.998543 7.715710 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829856 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746069 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144831 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616460 43 H 4.944738 5.449305 7.188721 5.797327 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818412 8.580535 6.945450 4.859429 46 H 4.566111 5.328900 6.253248 4.559643 3.714013 47 H 8.300352 8.701556 10.409959 8.675421 6.872127 48 H 7.044675 7.611687 8.613034 6.933282 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286139 6.827744 4.503041 4.967809 22 C 6.654631 7.289123 1.372965 8.007833 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797890 1.469647 9.267841 9.165722 25 C 4.878311 4.314084 7.253567 5.543563 5.039922 26 C 9.117101 9.143457 2.509659 10.483536 10.510192 27 C 8.136391 7.597769 2.481218 9.433175 8.964634 28 C 10.316846 10.141707 3.778426 11.674838 11.520459 29 C 9.457581 8.766767 3.760659 10.737411 10.123222 30 C 10.474935 9.978193 4.270776 11.795602 11.350203 31 C 11.821721 11.197355 5.699034 13.127673 12.559270 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891523 4.123423 4.789264 4.167404 5.117063 35 H 4.547009 3.839365 4.089927 5.565105 4.988114 36 H 3.345351 3.003215 5.342258 4.126975 3.842812 37 H 4.526217 4.631122 4.294150 5.487940 5.574457 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781836 7.101113 4.363320 5.343290 43 H 7.573203 8.328466 2.219827 8.915729 9.582054 44 H 5.764071 4.861778 7.957787 6.324347 5.492403 45 H 9.227927 9.524080 2.744105 10.599324 10.867131 46 H 7.388424 6.654066 2.669063 8.637341 8.005628 47 H 11.240178 11.164342 4.653813 12.608162 12.542962 48 H 9.807926 8.861066 4.628224 11.031343 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040140 8.845215 0.000000 24 C 7.831946 2.536958 9.801341 0.000000 25 C 2.089372 7.653760 5.590006 7.959513 0.000000 26 C 8.831381 3.022847 11.093198 1.402964 9.029194 27 C 8.055352 3.775693 9.774198 1.402382 7.837825 28 C 9.883827 4.406272 12.200369 2.424425 9.869635 29 C 9.194267 4.956927 11.009047 2.425332 8.787740 30 C 10.053200 5.215040 12.167413 2.801321 9.763619 31 C 11.285961 6.619655 13.438927 4.229597 10.848294 32 H 4.932053 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813818 6.125282 4.665753 3.870579 34 H 2.644134 4.597203 5.107105 6.059886 4.134403 35 H 6.395687 4.867234 5.722396 4.890387 6.516175 36 H 6.130332 5.780774 4.311371 6.390272 6.561046 37 H 6.992463 4.639003 5.928882 5.348570 7.579846 38 H 3.676106 5.656104 5.115235 5.628937 3.138567 39 H 4.673288 7.271877 3.372147 7.420729 4.257630 40 H 5.014879 8.509364 2.162193 9.983302 6.292920 41 H 5.752469 9.428399 2.144692 9.837584 5.504523 42 H 1.081204 6.933271 5.138543 8.219851 3.149161 43 H 7.602233 1.080621 9.816622 2.946992 8.460022 44 H 3.135160 8.472852 6.176518 8.523574 1.081474 45 H 8.938751 2.724627 11.328472 2.165072 9.361489 46 H 7.495444 4.041940 8.879627 2.146511 7.179437 47 H 10.709690 5.065162 13.184783 3.407462 10.753453 48 H 9.557855 5.899373 11.170655 3.408667 8.934215 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701889 5.033303 6.817912 6.267560 7.067042 34 H 7.053717 6.561736 8.284147 7.868295 8.649476 35 H 6.246459 4.652237 7.182038 5.841668 7.013056 36 H 7.700585 6.336375 8.755500 7.577689 8.706253 37 H 6.539011 5.499016 7.627067 6.752649 7.724404 38 H 6.922311 5.333492 7.787596 6.409644 7.568122 39 H 8.795613 7.042527 9.686068 8.119178 9.389363 40 H 11.140723 10.255899 12.380701 11.587573 12.590581 41 H 11.208402 9.504657 12.145446 10.585472 11.866429 42 H 9.152798 8.599518 10.284867 9.794111 10.582107 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590800 8.255320 10.319916 9.086060 10.091679 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387733 3.255225 0.000000 34 H 10.014017 2.600322 1.779291 0.000000 35 H 8.253203 3.058780 4.263549 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030438 2.473889 4.856453 4.871169 1.774211 38 H 8.739415 4.031682 2.596255 3.461022 3.486425 39 H 10.539905 4.317400 4.524859 4.582935 3.537711 40 H 13.949305 4.492492 6.144176 4.647853 6.435118 41 H 13.012459 5.803937 6.595763 6.117199 5.550283 42 H 11.860660 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653328 5.377858 5.923689 44 H 11.080715 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852275 7.031742 6.730742 46 H 4.595074 5.569000 4.603958 6.095381 3.760381 47 H 2.674790 8.952424 7.677661 9.100735 8.212675 48 H 2.674674 8.044444 6.794634 8.420420 6.039893 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406571 0.000000 40 H 4.929336 6.131870 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394262 7.166110 4.506688 5.344258 4.655060 43 H 6.816023 5.599297 6.650641 8.332474 9.349279 44 H 7.244549 8.325996 3.662061 4.639134 7.108606 45 H 8.028955 6.785736 7.414478 9.288294 11.167960 46 H 5.482129 4.845341 4.478965 6.044094 9.511425 47 H 9.751562 8.559776 8.797384 10.735300 13.276254 48 H 7.808062 7.138996 6.533375 8.108673 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473610 7.597082 0.000000 44 H 5.766183 4.166474 9.281411 0.000000 45 H 11.638148 9.138501 2.245586 10.004378 0.000000 46 H 8.497659 8.098927 4.796305 7.573869 4.297090 47 H 13.190345 11.064175 4.696871 11.209100 2.451697 48 H 10.539240 10.243449 6.345035 9.119121 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641564820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2355 1744. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000486 -0.000002896 -0.000001900 2 9 0.000000301 -0.000002239 -0.000000702 3 9 -0.000000087 0.000001189 -0.000000221 4 8 -0.000000219 0.000001368 0.000000544 5 7 -0.000000034 -0.000000961 0.000002677 6 7 0.000000173 -0.000000163 -0.000001303 7 7 -0.000000207 0.000000256 0.000003464 8 7 -0.000000203 -0.000001128 0.000004910 9 7 -0.000000274 0.000002460 0.000000006 10 6 0.000000012 0.000000054 0.000000094 11 6 0.000000098 -0.000000393 -0.000001627 12 6 0.000000059 -0.000001295 0.000001222 13 6 0.000000014 0.000000354 -0.000000008 14 6 0.000000030 0.000001000 -0.000002653 15 6 0.000000154 -0.000001004 -0.000001480 16 6 0.000000076 -0.000000814 -0.000000396 17 6 -0.000000247 0.000001780 0.000000263 18 6 0.000000216 -0.000001068 -0.000001246 19 6 0.000000073 -0.000000552 -0.000000513 20 6 -0.000000254 0.000002090 0.000000262 21 6 -0.000000006 -0.000001823 0.000003560 22 6 0.000000366 -0.000002574 -0.000001767 23 6 -0.000000102 0.000000922 -0.000000159 24 6 0.000000100 -0.000000333 -0.000001031 25 6 -0.000000213 0.000000094 0.000004752 26 6 0.000000157 -0.000001143 -0.000001171 27 6 -0.000000111 0.000001231 -0.000000700 28 6 0.000000085 -0.000000451 -0.000000835 29 6 -0.000000209 0.000001954 -0.000000438 30 6 -0.000000091 0.000001123 -0.000000504 31 6 -0.000000176 0.000001867 -0.000000228 32 1 0.000000246 -0.000001295 -0.000001987 33 1 0.000000085 -0.000001408 0.000001331 34 1 0.000000225 -0.000002385 0.000000812 35 1 -0.000000091 0.000001942 -0.000002258 36 1 -0.000000015 0.000001446 -0.000002706 37 1 0.000000137 0.000000679 -0.000003813 38 1 -0.000000253 0.000001413 0.000001674 39 1 -0.000000337 0.000002689 0.000000601 40 1 0.000000221 -0.000001466 -0.000000799 41 1 -0.000000393 0.000003227 0.000000491 42 1 0.000000159 -0.000002903 0.000003133 43 1 0.000000459 -0.000003489 -0.000001874 44 1 -0.000000440 0.000001040 0.000005636 45 1 0.000000362 -0.000002348 -0.000001436 46 1 -0.000000166 0.000001871 -0.000000602 47 1 0.000000181 -0.000001083 -0.000000950 48 1 -0.000000348 0.000003161 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 3.00D-11 DEPred=-1.46D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.30805027D-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: 0.69048 0.30952 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 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3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000006 0.000004 NO Predicted change in Energy=-2.005269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699212 2.560512 2 9 0 -3.564198 -1.141122 1.726125 3 9 0 -6.997830 -1.095854 -1.446810 4 8 0 -0.865136 0.299088 -1.248629 5 7 0 -2.138672 2.031014 0.744886 6 7 0 1.551828 -1.018687 0.226081 7 7 0 -1.836894 2.740389 -0.362848 8 7 0 -3.519338 3.728125 0.763278 9 7 0 8.662020 0.908816 -1.677652 10 6 0 -1.555349 -0.206461 -0.134783 11 6 0 -0.883257 -1.559379 0.254232 12 6 0 -1.436214 0.798079 1.034069 13 6 0 -3.029948 -0.451158 -0.476841 14 6 0 -0.800265 -2.502920 -0.946764 15 6 0 0.480486 -1.380404 0.864383 16 6 0 -3.962136 -0.902161 0.458147 17 6 0 -3.507679 -0.230955 -1.770222 18 6 0 2.651605 -0.963633 1.052160 19 6 0 -5.296488 -1.126406 0.164194 20 6 0 -4.838474 -0.441999 -2.116399 21 6 0 -3.143231 2.630374 1.400107 22 6 0 2.402605 -1.301830 2.359315 23 6 0 -5.711754 -0.886717 -1.136778 24 6 0 3.948688 -0.565170 0.487655 25 6 0 -2.694746 3.745796 -0.308744 26 6 0 5.110009 -0.509852 1.272882 27 6 0 4.036708 -0.229497 -0.871113 28 6 0 6.322523 -0.131822 0.722075 29 6 0 5.244348 0.150019 -1.433804 30 6 0 6.396688 0.200995 -0.638261 31 6 0 7.645455 0.591212 -1.211223 32 1 0 -1.524017 -2.012516 1.016877 33 1 0 -0.379397 1.029941 1.189479 34 1 0 -1.852695 0.390287 1.955057 35 1 0 -0.145848 -2.084474 -1.712886 36 1 0 -1.791233 -2.664039 -1.378794 37 1 0 -0.399252 -3.470737 -0.634978 38 1 0 -1.068405 1.252689 -1.303750 39 1 0 -2.801789 0.108803 -2.519681 40 1 0 -5.983363 -1.475453 0.925914 41 1 0 -5.196854 -0.267914 -3.124657 42 1 0 -3.555708 2.243207 2.321500 43 1 0 3.085090 -1.341525 3.196203 44 1 0 -2.716495 4.514505 -1.069138 45 1 0 5.073566 -0.764709 2.326777 46 1 0 3.139887 -0.270765 -1.478731 47 1 0 7.214255 -0.092851 1.338409 48 1 0 5.301312 0.407699 -2.486054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595134 4.267119 6.292463 0.000000 5 N 5.055924 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122982 4.815561 7 N 5.912212 4.734292 6.521273 2.772881 1.349577 8 N 7.136065 4.963734 6.344697 4.780256 2.187867 9 N 9.345860 12.855674 15.789329 9.556282 11.125779 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968647 4.388116 5.657657 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646685 21 C 5.937874 3.808895 6.070226 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124289 5.859814 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128793 5.189848 6.622861 25 C 7.053736 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708949 12.423361 6.535653 7.699230 27 C 4.973002 8.083964 11.083458 4.944693 6.771756 28 C 6.072588 9.988696 13.530160 7.465373 8.733281 29 C 6.289889 9.446835 12.305418 6.114107 7.924255 30 C 6.761257 10.325252 13.481420 7.288090 8.838236 31 C 8.185532 11.716882 14.742032 8.515685 10.081097 32 H 2.767224 2.329098 6.072286 3.303053 4.099014 33 H 3.256720 3.891589 7.434560 2.591227 2.072404 34 H 3.393050 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939820 6.928046 2.532643 5.191265 36 H 4.786745 3.886283 5.438059 3.107205 5.164712 37 H 3.830531 4.584626 7.059772 3.847753 5.932864 38 H 5.192028 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441591 42 H 5.843727 3.436310 6.098991 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168665 6.683611 44 H 7.988082 6.365392 7.067432 4.607547 3.129264 45 H 4.428417 8.666800 12.651807 7.013085 7.895240 46 H 4.905285 7.481536 10.171289 4.051899 6.172993 47 H 6.770906 10.836247 14.517122 8.492523 9.609387 48 H 7.114108 9.936728 12.434211 6.290318 8.272091 6 7 8 9 10 6 N 0.000000 7 N 5.095187 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608831 10.738275 12.739393 0.000000 10 C 3.231793 2.969041 4.488288 10.393215 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589133 2.425797 3.605261 10.456578 1.545803 13 C 4.669996 3.409157 4.386776 11.831889 1.533403 14 C 3.018419 5.376602 7.010244 10.085087 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553645 16 C 5.520075 4.296378 4.661408 12.930994 2.574527 17 C 5.495849 3.687968 4.700326 12.223307 2.546930 18 C 1.376571 5.989044 7.757357 6.861708 4.436283 19 C 6.849442 5.215234 5.204194 14.225838 3.864169 20 C 6.830501 4.712963 5.236659 13.574997 3.842030 21 C 6.061152 2.196960 1.323656 12.320727 3.595120 22 C 2.314018 6.459339 7.932036 7.769450 4.804764 23 C 7.391510 5.363712 5.451025 14.495581 4.329254 24 C 2.453373 6.717368 8.618571 5.392281 5.550723 25 C 6.404664 1.322755 1.352588 11.785521 4.116895 26 C 3.743709 7.842138 9.627345 4.830638 6.819132 27 C 2.828654 6.601345 8.684920 4.831126 5.640374 28 C 4.877712 8.717955 10.571807 3.509255 7.924686 29 C 4.213763 7.615835 9.717623 3.509375 6.931841 30 C 5.070244 8.620686 10.617557 2.590961 7.978371 31 C 6.464512 9.759797 11.763991 1.162684 9.297839 32 H 3.327743 4.958996 6.082810 10.933894 2.142228 33 H 2.975675 2.731236 4.161860 9.485902 2.159913 34 H 4.070054 3.300896 3.916529 11.136637 2.193617 35 H 2.788834 5.287867 7.162271 9.302665 2.829140 36 H 4.056952 5.499279 6.959495 11.051024 2.764578 37 H 3.249720 6.381141 7.969546 10.118019 3.498893 38 H 3.790139 1.920709 4.050612 9.743677 1.932024 39 H 5.269196 3.536693 4.938845 11.522498 2.709380 40 H 7.581392 6.052061 5.759782 15.064878 4.726809 41 H 7.572041 5.288365 5.822235 13.983809 4.712078 42 H 6.412306 3.226026 2.152757 12.924655 4.004452 43 H 3.358086 7.318114 8.674039 7.740843 5.823874 44 H 7.107207 2.102387 2.149581 11.951648 4.950636 45 H 4.108536 8.202088 9.821816 5.631443 7.093196 46 H 2.446979 5.922887 8.084739 5.650215 4.884217 47 H 5.844444 9.635602 11.407921 3.492276 8.893209 48 H 4.842405 7.804065 9.969316 3.492705 7.274577 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571917 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581593 7.045894 5.325879 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142984 26 C 6.169148 6.679876 8.326096 6.620459 4.728341 27 C 5.219295 5.885448 7.081117 5.345136 4.121073 28 C 7.360711 7.820489 9.434410 7.690334 5.975667 29 C 6.581721 7.151244 8.351118 6.619112 5.506200 30 C 7.542749 8.031659 9.450546 7.694313 6.305569 31 C 8.916924 9.357395 10.751283 8.998543 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920044 6.387468 5.616459 43 H 4.944738 5.449304 7.188720 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818404 8.580532 6.945454 4.859429 46 H 4.566112 5.328911 6.253255 4.559638 3.714014 47 H 8.300352 8.701551 10.409958 8.675424 6.872128 48 H 7.044676 7.611696 8.613041 6.933279 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286141 6.827743 4.503042 4.967810 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797892 1.469648 9.267842 9.165724 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117100 9.143457 2.509659 10.483535 10.510192 27 C 8.136394 7.597774 2.481219 9.433178 8.964639 28 C 10.316845 10.141708 3.778426 11.674838 11.520460 29 C 9.457585 8.766773 3.760659 10.737415 10.123227 30 C 10.474936 9.978196 4.270776 11.795604 11.350207 31 C 11.821723 11.197359 5.699034 13.127676 12.559274 32 H 2.736694 3.857045 4.305487 3.967845 4.823855 33 H 4.135685 4.487297 3.630450 5.466153 5.742718 34 H 2.891523 4.123423 4.789263 4.167405 5.117064 35 H 4.547010 3.839366 4.089927 5.565107 4.988115 36 H 3.345352 3.003215 5.342258 4.126976 3.842811 37 H 4.526218 4.631122 4.294150 5.487940 5.574456 38 H 4.015138 2.892897 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781838 7.101111 4.363321 5.343292 43 H 7.573202 8.328466 2.219827 8.915728 9.582054 44 H 5.764070 4.861777 7.957789 6.324345 5.492402 45 H 9.227924 9.524078 2.744105 10.599321 10.867129 46 H 7.388430 6.654074 2.669063 8.637346 8.005635 47 H 11.240176 11.164342 4.653813 12.608160 12.542962 48 H 9.807932 8.861074 4.628224 11.031349 10.182038 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831947 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959516 0.000000 26 C 8.831375 3.022847 11.093198 1.402964 9.029190 27 C 8.055360 3.775693 9.774202 1.402382 7.837837 28 C 9.883823 4.406272 12.200370 2.424425 9.869633 29 C 9.194275 4.956927 11.009052 2.425332 8.787752 30 C 10.053202 5.215040 12.167415 2.801321 9.763624 31 C 11.285964 6.619655 13.438930 4.229597 10.848301 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200708 3.813818 6.125282 4.665753 3.870579 34 H 2.644134 4.597201 5.107105 6.059885 4.134403 35 H 6.395687 4.867234 5.722397 4.890388 6.516175 36 H 6.130333 5.780774 4.311371 6.390272 6.561046 37 H 6.992463 4.639003 5.928882 5.348570 7.579846 38 H 3.676107 5.656106 5.115234 5.628940 3.138567 39 H 4.673290 7.271878 3.372147 7.420731 4.257631 40 H 5.014880 8.509362 2.162193 9.983302 6.292918 41 H 5.752471 9.428399 2.144692 9.837586 5.504523 42 H 1.081204 6.933269 5.138545 8.219850 3.149161 43 H 7.602232 1.080621 9.816620 2.946992 8.460023 44 H 3.135160 8.472853 6.176516 8.523577 1.081474 45 H 8.938739 2.724626 11.328469 2.165072 9.361479 46 H 7.495458 4.041940 8.879633 2.146510 7.179455 47 H 10.709682 5.065161 13.184782 3.407462 10.753447 48 H 9.557868 5.899373 11.170662 3.408667 8.934233 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701885 5.033309 6.817909 6.267566 7.067043 34 H 7.053712 6.561740 8.284143 7.868299 8.649476 35 H 6.246461 4.652235 7.182041 5.841666 7.013057 36 H 7.700587 6.336374 8.755502 7.577688 8.706254 37 H 6.539015 5.499012 7.627070 6.752645 7.724404 38 H 6.922311 5.333501 7.787597 6.409653 7.568127 39 H 8.795613 7.042532 9.686070 8.119184 9.389367 40 H 11.140721 10.255902 12.380700 11.587577 12.590583 41 H 11.208403 9.504662 12.145448 10.585478 11.866433 42 H 9.152791 8.599525 10.284862 9.794118 10.582108 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590797 8.255333 10.319915 9.086074 10.091686 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387735 3.255226 0.000000 34 H 10.014018 2.600323 1.779291 0.000000 35 H 8.253204 3.058780 4.263549 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030437 2.473889 4.856453 4.871169 1.774211 38 H 8.739421 4.031682 2.596255 3.461022 3.486425 39 H 10.539910 4.317399 4.524859 4.582935 3.537711 40 H 13.949306 4.492491 6.144176 4.647854 6.435119 41 H 13.012464 5.803936 6.595763 6.117199 5.550283 42 H 11.860661 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653328 5.377856 5.923689 44 H 11.080723 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852266 7.031733 6.730746 46 H 4.595074 5.569000 4.603970 6.095389 3.760376 47 H 2.674790 8.952424 7.677655 9.100728 8.212678 48 H 2.674674 8.044444 6.794643 8.420427 6.039890 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705039 2.406570 0.000000 40 H 4.929337 6.131871 6.047393 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344260 4.655061 43 H 6.816023 5.599296 6.650643 8.332474 9.349277 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028958 6.785743 7.414474 9.288293 11.167956 46 H 5.482125 4.845332 4.478980 6.044102 9.511429 47 H 9.751565 8.559781 8.797383 10.735300 13.276252 48 H 7.808060 7.138990 6.533388 8.108682 11.938663 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473610 7.597079 0.000000 44 H 5.766183 4.166474 9.281412 0.000000 45 H 11.638146 9.138488 2.245586 10.004368 0.000000 46 H 8.497666 8.098939 4.796305 7.573889 4.297090 47 H 13.190346 11.064165 4.696870 11.209095 2.451696 48 H 10.539248 10.243461 6.345035 9.119141 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640344663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2352 1741. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2220 2072. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000608 -0.000002880 -0.000001875 2 9 0.000000321 -0.000002240 -0.000000672 3 9 -0.000000036 0.000001204 -0.000000204 4 8 -0.000000158 0.000001325 0.000000543 5 7 -0.000000011 -0.000000961 0.000002618 6 7 0.000000455 -0.000000056 -0.000001513 7 7 -0.000000287 0.000000350 0.000003511 8 7 -0.000000208 -0.000001105 0.000004919 9 7 -0.000000259 0.000002466 0.000000001 10 6 0.000000041 0.000000115 0.000000058 11 6 0.000000023 -0.000000385 -0.000001754 12 6 0.000000041 -0.000001267 0.000001217 13 6 0.000000084 0.000000332 0.000000009 14 6 0.000000028 0.000000987 -0.000002675 15 6 0.000000017 -0.000001056 -0.000001308 16 6 -0.000000024 -0.000000856 -0.000000312 17 6 -0.000000346 0.000001800 0.000000128 18 6 0.000000168 -0.000001140 -0.000001027 19 6 0.000000032 -0.000000535 -0.000000582 20 6 -0.000000291 0.000002065 0.000000318 21 6 -0.000000029 -0.000001874 0.000003599 22 6 0.000000334 -0.000002545 -0.000001831 23 6 -0.000000078 0.000000918 -0.000000182 24 6 0.000000096 -0.000000342 -0.000000996 25 6 -0.000000114 0.000000038 0.000004650 26 6 0.000000177 -0.000001172 -0.000001161 27 6 -0.000000129 0.000001241 -0.000000658 28 6 0.000000056 -0.000000466 -0.000000852 29 6 -0.000000189 0.000001983 -0.000000445 30 6 -0.000000047 0.000001129 -0.000000492 31 6 -0.000000240 0.000001848 -0.000000207 32 1 0.000000228 -0.000001298 -0.000001937 33 1 0.000000136 -0.000001431 0.000001340 34 1 0.000000213 -0.000002424 0.000000836 35 1 -0.000000077 0.000001957 -0.000002267 36 1 -0.000000028 0.000001454 -0.000002703 37 1 0.000000141 0.000000682 -0.000003797 38 1 -0.000000271 0.000001415 0.000001719 39 1 -0.000000320 0.000002691 0.000000613 40 1 0.000000235 -0.000001463 -0.000000794 41 1 -0.000000376 0.000003226 0.000000505 42 1 0.000000147 -0.000002912 0.000003156 43 1 0.000000424 -0.000003481 -0.000001932 44 1 -0.000000451 0.000001057 0.000005637 45 1 0.000000351 -0.000002364 -0.000001479 46 1 -0.000000203 0.000001888 -0.000000645 47 1 0.000000184 -0.000001102 -0.000000949 48 1 -0.000000366 0.000003182 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000044 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.36D-11 DEPred=-2.01D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.65443674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44571 0.55429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.794808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699204 2.560514 2 9 0 -3.564198 -1.141125 1.726124 3 9 0 -6.997829 -1.095857 -1.446813 4 8 0 -0.865135 0.299091 -1.248628 5 7 0 -2.138674 2.031015 0.744887 6 7 0 1.551829 -1.018687 0.226081 7 7 0 -1.836895 2.740391 -0.362846 8 7 0 -3.519343 3.728124 0.763276 9 7 0 8.662022 0.908809 -1.677656 10 6 0 -1.555349 -0.206460 -0.134782 11 6 0 -0.883256 -1.559378 0.254233 12 6 0 -1.436216 0.798080 1.034070 13 6 0 -3.029948 -0.451158 -0.476841 14 6 0 -0.800263 -2.502918 -0.946763 15 6 0 0.480487 -1.380401 0.864384 16 6 0 -3.962136 -0.902163 0.458146 17 6 0 -3.507679 -0.230954 -1.770222 18 6 0 2.651605 -0.963631 1.052161 19 6 0 -5.296487 -1.126409 0.164192 20 6 0 -4.838473 -0.441999 -2.116400 21 6 0 -3.143237 2.630372 1.400105 22 6 0 2.402605 -1.301824 2.359317 23 6 0 -5.711753 -0.886719 -1.136780 24 6 0 3.948689 -0.565170 0.487655 25 6 0 -2.694748 3.745796 -0.308743 26 6 0 5.110011 -0.509857 1.272880 27 6 0 4.036708 -0.229494 -0.871112 28 6 0 6.322525 -0.131829 0.722073 29 6 0 5.244348 0.150021 -1.433804 30 6 0 6.396689 0.200991 -0.638262 31 6 0 7.645457 0.591207 -1.211226 32 1 0 -1.524016 -2.012515 1.016878 33 1 0 -0.379399 1.029943 1.189481 34 1 0 -1.852698 0.390288 1.955058 35 1 0 -0.145847 -2.084471 -1.712885 36 1 0 -1.791232 -2.664037 -1.378793 37 1 0 -0.399249 -3.470735 -0.634977 38 1 0 -1.068405 1.252691 -1.303748 39 1 0 -2.801788 0.108805 -2.519680 40 1 0 -5.983362 -1.475457 0.925912 41 1 0 -5.196852 -0.267914 -3.124658 42 1 0 -3.555715 2.243204 2.321498 43 1 0 3.085089 -1.341516 3.196205 44 1 0 -2.716497 4.514506 -1.069137 45 1 0 5.073569 -0.764717 2.326775 46 1 0 3.139886 -0.270758 -1.478729 47 1 0 7.214259 -0.092863 1.338405 48 1 0 5.301311 0.407703 -2.486054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595133 4.267119 6.292463 0.000000 5 N 5.055921 3.613504 6.179989 2.931819 0.000000 6 N 2.560021 5.332809 8.712128 3.122983 4.815563 7 N 5.912208 4.734294 6.521275 2.772881 1.349577 8 N 7.136062 4.963735 6.344695 4.780255 2.187867 9 N 9.345860 12.855676 15.789329 9.556283 11.125785 10 C 3.848769 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653928 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918412 4.078989 6.374927 2.818969 5.020913 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745186 3.649171 18 C 2.535307 6.254754 9.968648 4.388116 5.657658 19 C 6.530301 2.332526 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937872 3.808896 6.070223 4.200048 1.340778 22 C 1.710429 6.002457 10.143826 5.124287 5.859813 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636033 11.128794 5.189848 6.622864 25 C 7.053733 5.364571 6.576725 4.013807 2.088021 26 C 4.698072 8.708951 12.423362 6.535654 7.699237 27 C 4.973002 8.083964 11.083457 4.944692 6.771757 28 C 6.072588 9.988698 13.530161 7.465374 8.733288 29 C 6.289889 9.446835 12.305417 6.114107 7.924257 30 C 6.761257 10.325254 13.481420 7.288090 8.838241 31 C 8.185532 11.716883 14.742032 8.515686 10.081103 32 H 2.767224 2.329097 6.072286 3.303053 4.099014 33 H 3.256716 3.891589 7.434560 2.591227 2.072404 34 H 3.393048 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939819 6.928045 2.532643 5.191265 36 H 4.786746 3.886281 5.438058 3.107205 5.164712 37 H 3.830534 4.584625 7.059772 3.847753 5.932864 38 H 5.192025 4.597767 6.379201 0.976581 2.438886 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441590 42 H 5.843725 3.436309 6.098987 4.874894 2.130430 43 H 2.445228 6.812805 11.103297 6.168663 6.683609 44 H 7.988079 6.365394 7.067434 4.607546 3.129264 45 H 4.428417 8.666804 12.651809 7.013088 7.895248 46 H 4.905285 7.481535 10.171287 4.051897 6.172991 47 H 6.770906 10.836250 14.517123 8.492525 9.609395 48 H 7.114107 9.936728 12.434209 6.290316 8.272091 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966891 2.252643 0.000000 9 N 7.608830 10.738280 12.739401 0.000000 10 C 3.231794 2.969042 4.488288 10.393217 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589136 2.425797 3.605261 10.456583 1.545803 13 C 4.669997 3.409158 4.386775 11.831890 1.533403 14 C 3.018418 5.376602 7.010243 10.085084 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553645 16 C 5.520076 4.296380 4.661408 12.930995 2.574527 17 C 5.495850 3.687969 4.700324 12.223307 2.546930 18 C 1.376571 5.989044 7.757359 6.861708 4.436283 19 C 6.849443 5.215236 5.204193 14.225839 3.864169 20 C 6.830501 4.712964 5.236656 13.574997 3.842030 21 C 6.061155 2.196960 1.323656 12.320735 3.595119 22 C 2.314018 6.459336 7.932035 7.769450 4.804764 23 C 7.391511 5.363714 5.451023 14.495581 4.329254 24 C 2.453372 6.717370 8.618575 5.392281 5.550724 25 C 6.404667 1.322755 1.352588 11.785527 4.116894 26 C 3.743709 7.842143 9.627353 4.830638 6.819134 27 C 2.828654 6.601345 8.684921 4.831126 5.640373 28 C 4.877711 8.717960 10.571816 3.509255 7.924688 29 C 4.213763 7.615836 9.717626 3.509375 6.931841 30 C 5.070244 8.620690 10.617564 2.590961 7.978372 31 C 6.464511 9.759801 11.763998 1.162684 9.297840 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975679 2.731235 4.161860 9.485907 2.159913 34 H 4.070058 3.300896 3.916529 11.136642 2.193617 35 H 2.788833 5.287867 7.162270 9.302662 2.829140 36 H 4.056951 5.499280 6.959494 11.051021 2.764578 37 H 3.249718 6.381141 7.969546 10.118014 3.498893 38 H 3.790140 1.920709 4.050611 9.743679 1.932024 39 H 5.269196 3.536693 4.938842 11.522498 2.709380 40 H 7.581392 6.052063 5.759782 15.064879 4.726809 41 H 7.572042 5.288366 5.822232 13.983808 4.712078 42 H 6.412309 3.226026 2.152757 12.924664 4.004451 43 H 3.358086 7.318110 8.674037 7.740844 5.823873 44 H 7.107209 2.102387 2.149581 11.951654 4.950636 45 H 4.108536 8.202094 9.821827 5.631443 7.093199 46 H 2.446978 5.922884 8.084737 5.650215 4.884215 47 H 5.844444 9.635609 11.407932 3.492276 8.893212 48 H 4.842404 7.804064 9.969317 3.492705 7.274576 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431820 22 C 3.910831 4.571916 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581596 7.045894 5.325877 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679881 8.326098 6.620457 4.728341 27 C 5.219295 5.885450 7.081116 5.345135 4.121073 28 C 7.360710 7.820495 9.434412 7.690331 5.975667 29 C 6.581721 7.151246 8.351118 6.619110 5.506200 30 C 7.542748 8.031663 9.450547 7.694311 6.305569 31 C 8.916924 9.357399 10.751284 8.998540 7.715710 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125485 35 H 2.165421 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440970 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144830 5.084998 3.426304 5.605989 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387466 5.616460 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356940 6.818410 8.580535 6.945452 4.859430 46 H 4.566111 5.328910 6.253253 4.559638 3.714013 47 H 8.300352 8.701558 10.409960 8.675421 6.872127 48 H 7.044675 7.611697 8.613040 6.933277 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746557 4.286138 6.827746 4.503040 4.967807 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797892 1.469647 9.267842 9.165724 25 C 4.878311 4.314084 7.253569 5.543563 5.039922 26 C 9.117102 9.143459 2.509658 10.483536 10.510193 27 C 8.136394 7.597774 2.481219 9.433177 8.964638 28 C 10.316847 10.141709 3.778426 11.674839 11.520461 29 C 9.457585 8.766772 3.760659 10.737415 10.123226 30 C 10.474937 9.978197 4.270776 11.795605 11.350207 31 C 11.821724 11.197359 5.699034 13.127676 12.559274 32 H 2.736693 3.857046 4.305487 3.967845 4.823855 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167404 5.117063 35 H 4.547009 3.839366 4.089927 5.565106 4.988114 36 H 3.345350 3.003215 5.342258 4.126975 3.842811 37 H 4.526217 4.631122 4.294149 5.487939 5.574456 38 H 4.015139 2.892897 4.929591 5.068692 4.212575 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152400 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678396 4.781834 7.101115 4.363318 5.343288 43 H 7.573201 8.328465 2.219827 8.915728 9.582054 44 H 5.764071 4.861778 7.957789 6.324347 5.492403 45 H 9.227926 9.524080 2.744105 10.599323 10.867131 46 H 7.388428 6.654072 2.669063 8.637344 8.005633 47 H 11.240179 11.164344 4.653813 12.608162 12.542963 48 H 9.807931 8.861072 4.628224 11.031347 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831951 2.536957 9.801343 0.000000 25 C 2.089372 7.653759 5.590006 7.959519 0.000000 26 C 8.831383 3.022847 11.093199 1.402964 9.029197 27 C 8.055362 3.775693 9.774201 1.402382 7.837837 28 C 9.883832 4.406272 12.200371 2.424425 9.869640 29 C 9.194279 4.956927 11.009051 2.425332 8.787754 30 C 10.053209 5.215040 12.167415 2.801321 9.763629 31 C 11.285971 6.619655 13.438930 4.229597 10.848306 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200709 3.813816 6.125282 4.665757 3.870579 34 H 2.644134 4.597202 5.107105 6.059889 4.134403 35 H 6.395687 4.867235 5.722396 4.890386 6.516175 36 H 6.130332 5.780775 4.311371 6.390271 6.561045 37 H 6.992463 4.639004 5.928882 5.348568 7.579846 38 H 3.676106 5.656103 5.115235 5.628941 3.138567 39 H 4.673287 7.271877 3.372147 7.420731 4.257629 40 H 5.014879 8.509362 2.162193 9.983303 6.292920 41 H 5.752467 9.428399 2.144692 9.837586 5.504522 42 H 1.081204 6.933270 5.138541 8.219856 3.149161 43 H 7.602231 1.080621 9.816620 2.946992 8.460020 44 H 3.135160 8.472850 6.176518 8.523579 1.081474 45 H 8.938750 2.724627 11.328471 2.165072 9.361487 46 H 7.495457 4.041940 8.879631 2.146510 7.179452 47 H 10.709693 5.065161 13.184784 3.407462 10.753457 48 H 9.557870 5.899373 11.170660 3.408667 8.934233 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701891 5.033311 6.817916 6.267569 7.067048 34 H 7.053718 6.561742 8.284149 7.868302 8.649481 35 H 6.246459 4.652234 7.182038 5.841664 7.013054 36 H 7.700585 6.336373 8.755499 7.577687 8.706252 37 H 6.539011 5.499010 7.627065 6.752643 7.724400 38 H 6.922313 5.333500 7.787599 6.409653 7.568129 39 H 8.795614 7.042531 9.686071 8.119183 9.389367 40 H 11.140723 10.255902 12.380701 11.587576 12.590583 41 H 11.208404 9.504660 12.145448 10.585477 11.866433 42 H 9.152801 8.599528 10.284872 9.794122 10.582115 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590803 8.255333 10.319922 9.086075 10.091690 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387740 3.255225 0.000000 34 H 10.014023 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263549 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030433 2.473889 4.856453 4.871169 1.774211 38 H 8.739423 4.031682 2.596255 3.461022 3.486425 39 H 10.539910 4.317400 4.524859 4.582935 3.537712 40 H 13.949307 4.492491 6.144176 4.647853 6.435117 41 H 13.012463 5.803937 6.595763 6.117198 5.550283 42 H 11.860670 4.892952 3.583637 2.543196 6.828779 43 H 6.630069 5.142330 4.653325 5.377855 5.923690 44 H 11.080728 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841123 5.852273 7.031741 6.730743 46 H 4.595074 5.568999 4.603969 6.095389 3.760376 47 H 2.674790 8.952424 7.677663 9.100736 8.212675 48 H 2.674674 8.044444 6.794645 8.420428 6.039888 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406571 0.000000 40 H 4.929335 6.131870 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344256 4.655059 43 H 6.816023 5.599298 6.650640 8.332473 9.349277 44 H 7.244549 8.325996 3.662060 4.639133 7.108607 45 H 8.028956 6.785738 7.414478 9.288295 11.167959 46 H 5.482125 4.845333 4.478976 6.044100 9.511428 47 H 9.751562 8.559776 8.797387 10.735302 13.276254 48 H 7.808058 7.138988 6.533386 8.108680 11.938662 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473609 7.597080 0.000000 44 H 5.766183 4.166474 9.281408 0.000000 45 H 11.638148 9.138499 2.245586 10.004376 0.000000 46 H 8.497664 8.098938 4.796304 7.573885 4.297090 47 H 13.190347 11.064177 4.696871 11.209104 2.451696 48 H 10.539246 10.243463 6.345035 9.119140 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640063305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2508 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1470 482. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000372 -0.000002922 -0.000002001 2 9 0.000000285 -0.000002222 -0.000000759 3 9 -0.000000168 0.000001183 -0.000000241 4 8 -0.000000200 0.000001347 0.000000583 5 7 -0.000000040 -0.000001067 0.000002780 6 7 -0.000000072 -0.000000214 -0.000001178 7 7 -0.000000239 0.000000275 0.000003507 8 7 -0.000000116 -0.000001131 0.000004836 9 7 -0.000000338 0.000002443 0.000000040 10 6 -0.000000006 -0.000000010 0.000000097 11 6 0.000000170 -0.000000360 -0.000001477 12 6 0.000000109 -0.000001329 0.000001211 13 6 -0.000000090 0.000000323 -0.000000023 14 6 0.000000043 0.000001021 -0.000002650 15 6 0.000000251 -0.000000951 -0.000001617 16 6 0.000000172 -0.000000778 -0.000000444 17 6 -0.000000176 0.000001778 0.000000376 18 6 0.000000216 -0.000001031 -0.000001486 19 6 0.000000114 -0.000000551 -0.000000453 20 6 -0.000000240 0.000002104 0.000000207 21 6 0.000000038 -0.000001808 0.000003503 22 6 0.000000398 -0.000002583 -0.000001625 23 6 -0.000000104 0.000000909 -0.000000151 24 6 0.000000115 -0.000000318 -0.000001094 25 6 -0.000000335 0.000000222 0.000004739 26 6 0.000000192 -0.000001152 -0.000001148 27 6 -0.000000111 0.000001224 -0.000000661 28 6 0.000000099 -0.000000458 -0.000000796 29 6 -0.000000294 0.000001942 -0.000000436 30 6 -0.000000178 0.000001099 -0.000000463 31 6 -0.000000002 0.000001918 -0.000000311 32 1 0.000000280 -0.000001275 -0.000002022 33 1 0.000000063 -0.000001397 0.000001340 34 1 0.000000236 -0.000002363 0.000000774 35 1 -0.000000103 0.000001921 -0.000002262 36 1 -0.000000004 0.000001442 -0.000002713 37 1 0.000000133 0.000000686 -0.000003830 38 1 -0.000000251 0.000001405 0.000001673 39 1 -0.000000343 0.000002685 0.000000602 40 1 0.000000207 -0.000001468 -0.000000792 41 1 -0.000000406 0.000003227 0.000000471 42 1 0.000000165 -0.000002909 0.000003141 43 1 0.000000562 -0.000003491 -0.000001779 44 1 -0.000000435 0.000001025 0.000005644 45 1 0.000000347 -0.000002355 -0.000001426 46 1 -0.000000168 0.000001871 -0.000000614 47 1 0.000000197 -0.000001079 -0.000000944 48 1 -0.000000343 0.000003168 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 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 0.000000025 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= -1.09D-11 DEPred=-1.79D-12 R= 6.08D+00 Trust test= 6.08D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-5.72670637D-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: 0.66284 0.33716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 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1.92047 0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 -0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 -0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 0.00000 0.00000 2.12409 A51 2.06648 -0.00000 -0.00000 0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 0.00000 2.12150 A53 2.09520 0.00000 -0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 -0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 -0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 0.00000 -0.00000 2.09462 A83 2.09579 0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 -0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81114 0.00000 -0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 -0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08402 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 -0.00000 -0.00000 -0.00000 -0.00000 0.04303 D20 -0.00817 -0.00000 -0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 -0.00000 0.00000 0.00516 D23 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 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0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 -0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 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0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 0.00000 0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D86 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12419 -0.00000 -0.00000 -0.00000 -0.00000 -3.12419 D90 0.01759 -0.00000 -0.00000 -0.00000 -0.00000 0.01758 D91 0.01579 -0.00000 -0.00000 -0.00000 -0.00000 0.01579 D92 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12563 D93 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 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D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.438369D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699213 2.560512 2 9 0 -3.564198 -1.141121 1.726126 3 9 0 -6.997831 -1.095853 -1.446809 4 8 0 -0.865135 0.299087 -1.248630 5 7 0 -2.138670 2.031014 0.744884 6 7 0 1.551828 -1.018688 0.226081 7 7 0 -1.836892 2.740388 -0.362851 8 7 0 -3.519335 3.728126 0.763275 9 7 0 8.662018 0.908821 -1.677652 10 6 0 -1.555349 -0.206462 -0.134784 11 6 0 -0.883257 -1.559380 0.254232 12 6 0 -1.436213 0.798079 1.034068 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800265 -2.502921 -0.946764 15 6 0 0.480486 -1.380405 0.864384 16 6 0 -3.962136 -0.902161 0.458148 17 6 0 -3.507680 -0.230956 -1.770222 18 6 0 2.651604 -0.963634 1.052161 19 6 0 -5.296488 -1.126404 0.164195 20 6 0 -4.838475 -0.442000 -2.116399 21 6 0 -3.143229 2.630375 1.400104 22 6 0 2.402605 -1.301832 2.359316 23 6 0 -5.711754 -0.886717 -1.136777 24 6 0 3.948687 -0.565170 0.487656 25 6 0 -2.694744 3.745796 -0.308747 26 6 0 5.110009 -0.509856 1.272882 27 6 0 4.036706 -0.229493 -0.871111 28 6 0 6.322523 -0.131825 0.722075 29 6 0 5.244346 0.150025 -1.433802 30 6 0 6.396686 0.200997 -0.638260 31 6 0 7.645454 0.591216 -1.211222 32 1 0 -1.524017 -2.012517 1.016877 33 1 0 -0.379395 1.029940 1.189477 34 1 0 -1.852694 0.390288 1.955057 35 1 0 -0.145848 -2.084476 -1.712886 36 1 0 -1.791234 -2.664040 -1.378793 37 1 0 -0.399252 -3.470738 -0.634977 38 1 0 -1.068405 1.252687 -1.303752 39 1 0 -2.801789 0.108801 -2.519681 40 1 0 -5.983363 -1.475451 0.925916 41 1 0 -5.196854 -0.267915 -3.124656 42 1 0 -3.555707 2.243208 2.321499 43 1 0 3.085089 -1.341527 3.196203 44 1 0 -2.716493 4.514504 -1.069142 45 1 0 5.073567 -0.764717 2.326776 46 1 0 3.139885 -0.270757 -1.478728 47 1 0 7.214256 -0.092858 1.338408 48 1 0 5.301309 0.407709 -2.486052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595135 4.267119 6.292463 0.000000 5 N 5.055925 3.613503 6.179989 2.931819 0.000000 6 N 2.560021 5.332808 8.712128 3.122982 4.815559 7 N 5.912214 4.734292 6.521273 2.772881 1.349577 8 N 7.136066 4.963734 6.344696 4.780256 2.187867 9 N 9.345861 12.855673 15.789328 9.556280 11.125775 10 C 3.848771 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653932 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078991 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248919 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254752 9.968647 4.388116 5.657656 19 C 6.530301 2.332526 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646685 21 C 5.937876 3.808895 6.070226 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124289 5.859815 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128793 5.189848 6.622859 25 C 7.053738 5.364570 6.576725 4.013807 2.088021 26 C 4.698072 8.708949 12.423361 6.535653 7.699231 27 C 4.973002 8.083962 11.083457 4.944691 6.771750 28 C 6.072588 9.988696 13.530160 7.465373 8.733280 29 C 6.289888 9.446832 12.305417 6.114104 7.924249 30 C 6.761257 10.325251 13.481419 7.288088 8.838233 31 C 8.185532 11.716880 14.742031 8.515683 10.081093 32 H 2.767224 2.329098 6.072286 3.303053 4.099015 33 H 3.256722 3.891589 7.434560 2.591227 2.072404 34 H 3.393051 2.308001 6.344583 3.353684 2.058709 35 H 4.383495 4.939821 6.928047 2.532642 5.191265 36 H 4.786744 3.886284 5.438059 3.107204 5.164712 37 H 3.830530 4.584627 7.059773 3.847752 5.932864 38 H 5.192029 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441591 42 H 5.843728 3.436310 6.098991 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168666 6.683612 44 H 7.988084 6.365392 7.067432 4.607547 3.129264 45 H 4.428417 8.666801 12.651808 7.013087 7.895243 46 H 4.905285 7.481533 10.171287 4.051895 6.172985 47 H 6.770906 10.836247 14.517123 8.492523 9.609387 48 H 7.114107 9.936725 12.434209 6.290313 8.272082 6 7 8 9 10 6 N 0.000000 7 N 5.095185 0.000000 8 N 6.966887 2.252643 0.000000 9 N 7.608830 10.738271 12.739387 0.000000 10 C 3.231792 2.969041 4.488288 10.393214 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589132 2.425797 3.605261 10.456575 1.545803 13 C 4.669996 3.409157 4.386776 11.831888 1.533403 14 C 3.018419 5.376602 7.010244 10.085087 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553645 16 C 5.520075 4.296378 4.661408 12.930992 2.574527 17 C 5.495849 3.687969 4.700326 12.223306 2.546930 18 C 1.376571 5.989043 7.757355 6.861708 4.436283 19 C 6.849442 5.215234 5.204194 14.225837 3.864169 20 C 6.830501 4.712963 5.236659 13.574996 3.842030 21 C 6.061151 2.196960 1.323656 12.320723 3.595120 22 C 2.314018 6.459339 7.932036 7.769450 4.804765 23 C 7.391510 5.363713 5.451025 14.495580 4.329254 24 C 2.453372 6.717366 8.618568 5.392281 5.550722 25 C 6.404663 1.322755 1.352588 11.785515 4.116895 26 C 3.743709 7.842139 9.627345 4.830638 6.819132 27 C 2.828653 6.601339 8.684913 4.831126 5.640371 28 C 4.877711 8.717954 10.571807 3.509255 7.924685 29 C 4.213763 7.615829 9.717616 3.509376 6.931838 30 C 5.070244 8.620683 10.617553 2.590961 7.978369 31 C 6.464511 9.759793 11.763986 1.162684 9.297837 32 H 3.327744 4.958997 6.082811 10.933893 2.142228 33 H 2.975673 2.731236 4.161860 9.485898 2.159913 34 H 4.070053 3.300896 3.916529 11.136634 2.193617 35 H 2.788835 5.287867 7.162271 9.302665 2.829140 36 H 4.056953 5.499279 6.959495 11.051024 2.764578 37 H 3.249721 6.381140 7.969546 10.118020 3.498893 38 H 3.790139 1.920709 4.050612 9.743674 1.932024 39 H 5.269196 3.536693 4.938845 11.522497 2.709380 40 H 7.581392 6.052061 5.759782 15.064877 4.726809 41 H 7.572041 5.288365 5.822235 13.983808 4.712078 42 H 6.412304 3.226026 2.152757 12.924651 4.004452 43 H 3.358086 7.318115 8.674039 7.740844 5.823875 44 H 7.107206 2.102387 2.149581 11.951642 4.950636 45 H 4.108536 8.202091 9.821820 5.631443 7.093197 46 H 2.446978 5.922878 8.084730 5.650215 4.884213 47 H 5.844444 9.635603 11.407922 3.492276 8.893209 48 H 4.842404 7.804056 9.969306 3.492706 7.274573 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431819 22 C 3.910831 4.571917 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581591 7.045893 5.325879 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142984 26 C 6.169148 6.679876 8.326096 6.620459 4.728341 27 C 5.219295 5.885444 7.081115 5.345137 4.121073 28 C 7.360710 7.820488 9.434410 7.690333 5.975667 29 C 6.581721 7.151239 8.351116 6.619113 5.506200 30 C 7.542748 8.031656 9.450545 7.694313 6.305569 31 C 8.916924 9.357392 10.751282 8.998543 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579698 34 H 2.762936 1.089940 2.829856 4.230701 3.125483 35 H 2.165421 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616458 43 H 4.944738 5.449304 7.188720 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818406 8.580533 6.945453 4.859430 46 H 4.566111 5.328904 6.253252 4.559640 3.714013 47 H 8.300352 8.701552 10.409958 8.675423 6.872127 48 H 7.044675 7.611690 8.613038 6.933280 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286141 6.827742 4.503042 4.967810 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797892 1.469647 9.267841 9.165724 25 C 4.878310 4.314085 7.253567 5.543562 5.039922 26 C 9.117100 9.143458 2.509658 10.483535 10.510193 27 C 8.136392 7.597773 2.481219 9.433176 8.964638 28 C 10.316845 10.141708 3.778426 11.674838 11.520460 29 C 9.457583 8.766771 3.760659 10.737413 10.123226 30 C 10.474935 9.978196 4.270776 11.795603 11.350206 31 C 11.821722 11.197358 5.699034 13.127675 12.559273 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891523 4.123423 4.789262 4.167404 5.117064 35 H 4.547011 3.839366 4.089928 5.565108 4.988115 36 H 3.345353 3.003215 5.342258 4.126977 3.842812 37 H 4.526218 4.631122 4.294150 5.487941 5.574457 38 H 4.015138 2.892897 4.929591 5.068691 4.212575 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152400 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678398 4.781837 7.101110 4.363321 5.343292 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764070 4.861778 7.957788 6.324346 5.492403 45 H 9.227924 9.524079 2.744105 10.599321 10.867130 46 H 7.388427 6.654071 2.669063 8.637344 8.005633 47 H 11.240177 11.164343 4.653813 12.608161 12.542962 48 H 9.807929 8.861071 4.628224 11.031346 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831944 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959514 0.000000 26 C 8.831375 3.022847 11.093198 1.402964 9.029191 27 C 8.055354 3.775693 9.774201 1.402382 7.837830 28 C 9.883822 4.406272 12.200370 2.424425 9.869632 29 C 9.194269 4.956927 11.009050 2.425332 8.787745 30 C 10.053198 5.215040 12.167415 2.801321 9.763620 31 C 11.285959 6.619655 13.438930 4.229598 10.848296 32 H 4.932053 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813818 6.125282 4.665751 3.870579 34 H 2.644134 4.597201 5.107105 6.059883 4.134403 35 H 6.395687 4.867234 5.722398 4.890388 6.516175 36 H 6.130333 5.780774 4.311372 6.390272 6.561046 37 H 6.992463 4.639002 5.928883 5.348571 7.579846 38 H 3.676106 5.656106 5.115234 5.628939 3.138567 39 H 4.673290 7.271878 3.372147 7.420731 4.257631 40 H 5.014879 8.509362 2.162193 9.983302 6.292918 41 H 5.752471 9.428399 2.144692 9.837586 5.504523 42 H 1.081204 6.933268 5.138545 8.219848 3.149161 43 H 7.602232 1.080621 9.816620 2.946992 8.460024 44 H 3.135160 8.472853 6.176517 8.523575 1.081474 45 H 8.938742 2.724627 11.328470 2.165072 9.361483 46 H 7.495450 4.041940 8.879631 2.146511 7.179446 47 H 10.709683 5.065162 13.184783 3.407462 10.753448 48 H 9.557859 5.899373 11.170660 3.408667 8.934223 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701885 5.033304 6.817908 6.267560 7.067040 34 H 7.053712 6.561736 8.284142 7.868295 8.649474 35 H 6.246460 4.652236 7.182040 5.841667 7.013057 36 H 7.700587 6.336374 8.755501 7.577689 8.706254 37 H 6.539014 5.499014 7.627069 6.752648 7.724405 38 H 6.922311 5.333497 7.787596 6.409649 7.568125 39 H 8.795614 7.042531 9.686070 8.119183 9.389366 40 H 11.140721 10.255901 12.380699 11.587575 12.590582 41 H 11.208403 9.504661 12.145448 10.585477 11.866433 42 H 9.152791 8.599519 10.284861 9.794112 10.582104 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590798 8.255326 10.319915 9.086066 10.091681 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387731 3.255226 0.000000 34 H 10.014015 2.600323 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742528 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030438 2.473889 4.856453 4.871169 1.774211 38 H 8.739418 4.031682 2.596255 3.461022 3.486425 39 H 10.539909 4.317399 4.524859 4.582935 3.537712 40 H 13.949305 4.492491 6.144176 4.647853 6.435120 41 H 13.012463 5.803936 6.595763 6.117199 5.550284 42 H 11.860657 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653328 5.377856 5.923688 44 H 11.080718 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841123 5.852268 7.031735 6.730744 46 H 4.595074 5.569000 4.603962 6.095383 3.760378 47 H 2.674790 8.952424 7.677656 9.100729 8.212677 48 H 2.674674 8.044444 6.794636 8.420421 6.039891 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164094 4.705039 2.406571 0.000000 40 H 4.929338 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282799 4.761514 2.498849 4.299288 42 H 6.394264 7.166110 4.506689 5.344259 4.655061 43 H 6.816022 5.599296 6.650643 8.332474 9.349277 44 H 7.244549 8.325996 3.662061 4.639134 7.108605 45 H 8.028957 6.785741 7.414477 9.288295 11.167957 46 H 5.482127 4.845336 4.478973 6.044099 9.511427 47 H 9.751564 8.559780 8.797384 10.735301 13.276252 48 H 7.808061 7.138993 6.533381 8.108679 11.938661 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473610 7.597079 0.000000 44 H 5.766183 4.166474 9.281413 0.000000 45 H 11.638148 9.138490 2.245586 10.004372 0.000000 46 H 8.497665 8.098931 4.796305 7.573879 4.297090 47 H 13.190347 11.064166 4.696871 11.209097 2.451697 48 H 10.539246 10.243452 6.345035 9.119130 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640985955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2784 2605. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2532 992. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000378 -0.000002908 -0.000001963 2 9 0.000000286 -0.000002227 -0.000000762 3 9 -0.000000159 0.000001179 -0.000000239 4 8 -0.000000188 0.000001377 0.000000571 5 7 -0.000000043 -0.000001030 0.000002757 6 7 -0.000000046 -0.000000247 -0.000001179 7 7 -0.000000199 0.000000257 0.000003486 8 7 -0.000000124 -0.000001134 0.000004812 9 7 -0.000000287 0.000002453 0.000000014 10 6 -0.000000037 0.000000007 0.000000086 11 6 0.000000177 -0.000000368 -0.000001491 12 6 0.000000098 -0.000001307 0.000001200 13 6 -0.000000087 0.000000332 -0.000000022 14 6 0.000000035 0.000001024 -0.000002648 15 6 0.000000267 -0.000000959 -0.000001611 16 6 0.000000167 -0.000000783 -0.000000433 17 6 -0.000000175 0.000001778 0.000000372 18 6 0.000000208 -0.000001020 -0.000001462 19 6 0.000000116 -0.000000558 -0.000000449 20 6 -0.000000241 0.000002105 0.000000209 21 6 0.000000019 -0.000001811 0.000003501 22 6 0.000000411 -0.000002576 -0.000001653 23 6 -0.000000101 0.000000914 -0.000000153 24 6 0.000000097 -0.000000316 -0.000001081 25 6 -0.000000341 0.000000197 0.000004803 26 6 0.000000201 -0.000001145 -0.000001148 27 6 -0.000000085 0.000001241 -0.000000699 28 6 0.000000123 -0.000000429 -0.000000906 29 6 -0.000000191 0.000001952 -0.000000382 30 6 -0.000000107 0.000001116 -0.000000507 31 6 -0.000000226 0.000001855 -0.000000205 32 1 0.000000271 -0.000001280 -0.000002023 33 1 0.000000070 -0.000001402 0.000001341 34 1 0.000000232 -0.000002367 0.000000789 35 1 -0.000000101 0.000001924 -0.000002260 36 1 -0.000000010 0.000001441 -0.000002714 37 1 0.000000133 0.000000681 -0.000003826 38 1 -0.000000247 0.000001400 0.000001671 39 1 -0.000000350 0.000002689 0.000000601 40 1 0.000000204 -0.000001472 -0.000000798 41 1 -0.000000405 0.000003228 0.000000477 42 1 0.000000155 -0.000002914 0.000003147 43 1 0.000000534 -0.000003488 -0.000001792 44 1 -0.000000426 0.000001018 0.000005648 45 1 0.000000352 -0.000002366 -0.000001413 46 1 -0.000000174 0.000001873 -0.000000603 47 1 0.000000173 -0.000001094 -0.000000947 48 1 -0.000000354 0.000003164 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000018 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 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.21377607D-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= 6.91405996D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 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-3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.155645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699186 2.560515 2 9 0 -3.564201 -1.141139 1.726117 3 9 0 -6.997824 -1.095861 -1.446828 4 8 0 -0.865135 0.299104 -1.248618 5 7 0 -2.138685 2.031013 0.744901 6 7 0 1.551831 -1.018684 0.226079 7 7 0 -1.836904 2.740396 -0.362827 8 7 0 -3.519359 3.728118 0.763295 9 7 0 8.662033 0.908776 -1.677666 10 6 0 -1.555351 -0.206455 -0.134778 11 6 0 -0.883254 -1.559373 0.254232 12 6 0 -1.436224 0.798079 1.034080 13 6 0 -3.029948 -0.451156 -0.476842 14 6 0 -0.800259 -2.502908 -0.946769 15 6 0 0.480489 -1.380394 0.864383 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507676 -0.230944 -1.770222 18 6 0 2.651607 -0.963623 1.052159 19 6 0 -5.296486 -1.126418 0.164181 20 6 0 -4.838469 -0.441991 -2.116406 21 6 0 -3.143252 2.630364 1.400119 22 6 0 2.402606 -1.301808 2.359317 23 6 0 -5.711750 -0.886721 -1.136791 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694761 3.745799 -0.308722 26 6 0 5.110008 -0.509825 1.272884 27 6 0 4.036719 -0.229531 -0.871125 28 6 0 6.322524 -0.131806 0.722075 29 6 0 5.244362 0.149975 -1.433819 30 6 0 6.396696 0.200975 -0.638269 31 6 0 7.645466 0.591182 -1.211234 32 1 0 -1.524012 -2.012515 1.016875 33 1 0 -0.379408 1.029945 1.189496 34 1 0 -1.852707 0.390281 1.955065 35 1 0 -0.145844 -2.084456 -1.712889 36 1 0 -1.791227 -2.664028 -1.378798 37 1 0 -0.399242 -3.470725 -0.634986 38 1 0 -1.068407 1.252704 -1.303734 39 1 0 -2.801785 0.108822 -2.519677 40 1 0 -5.983362 -1.475474 0.925896 41 1 0 -5.196846 -0.267900 -3.124663 42 1 0 -3.555733 2.243189 2.321508 43 1 0 3.085090 -1.341498 3.196205 44 1 0 -2.716509 4.514513 -1.069111 45 1 0 5.073558 -0.764652 2.326786 46 1 0 3.139903 -0.270818 -1.478748 47 1 0 7.214252 -0.092815 1.338414 48 1 0 5.301331 0.407626 -2.486075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055909 3.613507 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712128 3.122983 4.815573 7 N 5.912195 4.734296 6.521275 2.772882 1.349577 8 N 7.136050 4.963739 6.344693 4.780255 2.187867 9 N 9.345860 12.855686 15.789331 9.556291 11.125815 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653917 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078983 6.374924 2.818970 5.020913 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388112 5.657664 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937861 3.808899 6.070222 4.200048 1.340778 22 C 1.710430 6.002461 10.143827 5.124280 5.859809 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128794 5.189849 6.622877 25 C 7.053719 5.364574 6.576725 4.013807 2.088021 26 C 4.698072 8.708953 12.423359 6.535646 7.699232 27 C 4.973002 8.083976 11.083461 4.944707 6.771796 28 C 6.072588 9.988702 13.530159 7.465370 8.733291 29 C 6.289889 9.446848 12.305421 6.114122 7.924299 30 C 6.761257 10.325263 13.481421 7.288096 8.838265 31 C 8.185532 11.716893 14.742034 8.515693 10.081131 32 H 2.767226 2.329096 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393039 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939815 6.928040 2.532644 5.191266 36 H 4.786751 3.886274 5.438054 3.107208 5.164711 37 H 3.830544 4.584620 7.059770 3.847753 5.932864 38 H 5.192014 4.597768 6.379202 0.976581 2.438886 39 H 6.457621 4.491152 4.495443 2.324309 3.846035 40 H 6.933700 2.569917 2.608268 5.837285 5.206703 41 H 8.351584 5.192123 2.596954 4.754446 5.441587 42 H 5.843716 3.436312 6.098984 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168655 6.683603 44 H 7.988064 6.365397 7.067434 4.607547 3.129264 45 H 4.428416 8.666800 12.651804 7.013072 7.895224 46 H 4.905286 7.481552 10.171294 4.051925 6.173049 47 H 6.770905 10.836251 14.517120 8.492516 9.609388 48 H 7.114108 9.936744 12.434216 6.290340 8.272148 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608831 10.738310 12.739438 0.000000 10 C 3.231797 2.969042 4.488288 10.393227 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589146 2.425797 3.605261 10.456606 1.545803 13 C 4.669999 3.409158 4.386775 11.831898 1.533403 14 C 3.018413 5.376603 7.010243 10.085076 2.550135 15 C 1.298477 4.884390 6.488906 8.867919 2.553644 16 C 5.520078 4.296381 4.661410 12.931003 2.574527 17 C 5.495850 3.687968 4.700321 12.223311 2.546930 18 C 1.376571 5.989047 7.757365 6.861708 4.436284 19 C 6.849445 5.215237 5.204194 14.225845 3.864169 20 C 6.830501 4.712963 5.236653 13.575000 3.842030 21 C 6.061166 2.196960 1.323656 12.320770 3.595119 22 C 2.314019 6.459329 7.932030 7.769449 4.804761 23 C 7.391511 5.363714 5.451022 14.495585 4.329254 24 C 2.453373 6.717380 8.618589 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785562 4.116895 26 C 3.743709 7.842134 9.627347 4.830638 6.819131 27 C 2.828654 6.601385 8.684966 4.831126 5.640389 28 C 4.877712 8.717960 10.571820 3.509255 7.924688 29 C 4.213764 7.615880 9.717676 3.509376 6.931857 30 C 5.070245 8.620713 10.617592 2.590961 7.978380 31 C 6.464512 9.759829 11.764032 1.162684 9.297850 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731235 4.161860 9.485935 2.159913 34 H 4.070069 3.300896 3.916529 11.136666 2.193617 35 H 2.788829 5.287869 7.162270 9.302654 2.829140 36 H 4.056948 5.499280 6.959492 11.051013 2.764578 37 H 3.249711 6.381142 7.969545 10.118000 3.498893 38 H 3.790143 1.920709 4.050611 9.743694 1.932024 39 H 5.269195 3.536691 4.938838 11.522501 2.709380 40 H 7.581394 6.052065 5.759785 15.064886 4.726809 41 H 7.572040 5.288364 5.822228 13.983808 4.712078 42 H 6.412321 3.226026 2.152757 12.924699 4.004451 43 H 3.358086 7.318101 8.674030 7.740843 5.823870 44 H 7.107216 2.102387 2.149581 11.951690 4.950637 45 H 4.108536 8.202065 9.821798 5.631443 7.093188 46 H 2.446979 5.922947 8.084802 5.650215 4.884240 47 H 5.844445 9.635597 11.407923 3.492276 8.893208 48 H 4.842405 7.804127 9.969386 3.492706 7.274598 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905974 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581608 7.045897 5.325873 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679879 8.326095 6.620460 4.728341 27 C 5.219295 5.885482 7.081127 5.345121 4.121074 28 C 7.360711 7.820499 9.434411 7.690331 5.975667 29 C 6.581721 7.151279 8.351129 6.619097 5.506201 30 C 7.542749 8.031682 9.450553 7.694304 6.305569 31 C 8.916924 9.357421 10.751291 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920040 6.387465 5.616463 43 H 4.944738 5.449298 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818393 8.580526 6.945461 4.859429 46 H 4.566112 5.328957 6.253270 4.559616 3.714014 47 H 8.300352 8.701554 10.409957 8.675425 6.872127 48 H 7.044676 7.611741 8.613056 6.933258 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286135 6.827753 4.503041 4.967804 22 C 6.654632 7.289120 1.372965 8.007834 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797892 1.469647 9.267845 9.165723 25 C 4.878313 4.314082 7.253572 5.543565 5.039920 26 C 9.117101 9.143454 2.509658 10.483536 10.510189 27 C 8.136404 7.597781 2.481219 9.433185 8.964643 28 C 10.316848 10.141706 3.778426 11.674840 11.520458 29 C 9.457596 8.766780 3.760659 10.737423 10.123232 30 C 10.474944 9.978199 4.270776 11.795610 11.350208 31 C 11.821731 11.197363 5.699034 13.127682 12.559276 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839363 4.089925 5.565100 4.988111 36 H 3.345344 3.003216 5.342256 4.126968 3.842811 37 H 4.526213 4.631123 4.294147 5.487936 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781831 7.101124 4.363318 5.343284 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764073 4.861776 7.957791 6.324349 5.492402 45 H 9.227921 9.524070 2.744105 10.599319 10.867122 46 H 7.388443 6.654085 2.669063 8.637356 8.005643 47 H 11.240178 11.164338 4.653813 12.608161 12.542958 48 H 9.807945 8.861085 4.628225 11.031359 10.182046 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831966 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590005 7.959530 0.000000 26 C 8.831380 3.022846 11.093197 1.402964 9.029188 27 C 8.055404 3.775693 9.774207 1.402382 7.837881 28 C 9.883837 4.406271 12.200369 2.424425 9.869640 29 C 9.194324 4.956927 11.009057 2.425332 8.787802 30 C 10.053237 5.215040 12.167418 2.801321 9.763656 31 C 11.286003 6.619655 13.438934 4.229598 10.848338 32 H 4.932052 4.210176 4.841780 5.685541 6.023790 33 H 3.200709 3.813811 6.125282 4.665772 3.870579 34 H 2.644134 4.597202 5.107104 6.059902 4.134403 35 H 6.395687 4.867237 5.722391 4.890382 6.516176 36 H 6.130329 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639009 5.928880 5.348561 7.579846 38 H 3.676106 5.656094 5.115236 5.628944 3.138567 39 H 4.673283 7.271873 3.372147 7.420730 4.257626 40 H 5.014880 8.509366 2.162193 9.983307 6.292922 41 H 5.752464 9.428397 2.144692 9.837584 5.504519 42 H 1.081204 6.933270 5.138539 8.219872 3.149161 43 H 7.602227 1.080621 9.816622 2.946992 8.460011 44 H 3.135160 8.472842 6.176518 8.523590 1.081474 45 H 8.938726 2.724625 11.328466 2.165072 9.361456 46 H 7.495516 4.041941 8.879641 2.146511 7.179518 47 H 10.709687 5.065160 13.184781 3.407462 10.753444 48 H 9.557932 5.899373 11.170669 3.408667 8.934303 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701888 5.033351 6.817921 6.267608 7.067072 34 H 7.053719 6.561772 8.284156 7.868333 8.649501 35 H 6.246461 4.652220 7.182038 5.841650 7.013047 36 H 7.700588 6.336360 8.755500 7.577674 8.706246 37 H 6.539016 5.498986 7.627066 6.752619 7.724388 38 H 6.922303 5.333525 7.787595 6.409679 7.568140 39 H 8.795607 7.042538 9.686066 8.119191 9.389369 40 H 11.140724 10.255910 12.380703 11.587585 12.590589 41 H 11.208398 9.504664 12.145444 10.585481 11.866432 42 H 9.152800 8.599569 10.284879 9.794166 10.582143 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590791 8.255377 10.319920 9.086125 10.091716 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387766 3.255223 0.000000 34 H 10.014045 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030419 2.473889 4.856455 4.871169 1.774211 38 H 8.739437 4.031682 2.596254 3.461022 3.486426 39 H 10.539912 4.317404 4.524858 4.582934 3.537711 40 H 13.949313 4.492493 6.144177 4.647853 6.435112 41 H 13.012464 5.803941 6.595762 6.117197 5.550280 42 H 11.860702 4.892952 3.583637 2.543196 6.828779 43 H 6.630068 5.142331 4.653318 5.377855 5.923692 44 H 11.080760 6.955249 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852252 7.031728 6.730752 46 H 4.595074 5.568998 4.604026 6.095431 3.760351 47 H 2.674790 8.952424 7.677659 9.100736 8.212679 48 H 2.674674 8.044443 6.794697 8.420468 6.039868 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406570 0.000000 40 H 4.929328 6.131865 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761515 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344253 4.655059 43 H 6.816026 5.599304 6.650630 8.332469 9.349282 44 H 7.244550 8.325996 3.662061 4.639130 7.108610 45 H 8.028964 6.785755 7.414455 9.288283 11.167956 46 H 5.482106 4.845295 4.479020 6.044114 9.511439 47 H 9.751566 8.559783 8.797375 10.735293 13.276255 48 H 7.808041 7.138955 6.533426 8.108693 11.938673 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473608 7.597079 0.000000 44 H 5.766181 4.166474 9.281398 0.000000 45 H 11.638139 9.138479 2.245584 10.004342 0.000000 46 H 8.497672 8.098995 4.796305 7.573953 4.297090 47 H 13.190340 11.064175 4.696869 11.209088 2.451696 48 H 10.539253 10.243521 6.345035 9.119214 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636838361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3320 2992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000436 -0.000002966 -0.000001888 2 9 0.000000279 -0.000002221 -0.000000749 3 9 -0.000000152 0.000001186 -0.000000237 4 8 -0.000000235 0.000001356 0.000000579 5 7 0.000000021 -0.000001023 0.000002640 6 7 0.000000147 -0.000000176 -0.000001176 7 7 -0.000000268 0.000000232 0.000003564 8 7 -0.000000155 -0.000001039 0.000004756 9 7 -0.000000299 0.000002468 0.000000018 10 6 0.000000016 0.000000045 0.000000022 11 6 0.000000097 -0.000000378 -0.000001539 12 6 0.000000041 -0.000001246 0.000001226 13 6 -0.000000071 0.000000316 0.000000032 14 6 0.000000022 0.000000991 -0.000002648 15 6 0.000000265 -0.000000913 -0.000001614 16 6 0.000000171 -0.000000784 -0.000000422 17 6 -0.000000205 0.000001772 0.000000332 18 6 0.000000164 -0.000001066 -0.000001411 19 6 0.000000096 -0.000000550 -0.000000473 20 6 -0.000000234 0.000002102 0.000000211 21 6 0.000000070 -0.000001856 0.000003552 22 6 0.000000408 -0.000002551 -0.000001733 23 6 -0.000000079 0.000000915 -0.000000147 24 6 0.000000058 -0.000000349 -0.000001057 25 6 -0.000000307 0.000000163 0.000004794 26 6 0.000000155 -0.000001167 -0.000001171 27 6 -0.000000148 0.000001211 -0.000000604 28 6 0.000000095 -0.000000487 -0.000000751 29 6 -0.000000286 0.000001975 -0.000000474 30 6 -0.000000183 0.000001113 -0.000000485 31 6 -0.000000008 0.000001900 -0.000000302 32 1 0.000000252 -0.000001293 -0.000001998 33 1 0.000000084 -0.000001415 0.000001331 34 1 0.000000229 -0.000002385 0.000000805 35 1 -0.000000088 0.000001940 -0.000002264 36 1 -0.000000009 0.000001439 -0.000002709 37 1 0.000000144 0.000000675 -0.000003817 38 1 -0.000000254 0.000001390 0.000001676 39 1 -0.000000342 0.000002684 0.000000586 40 1 0.000000210 -0.000001462 -0.000000792 41 1 -0.000000396 0.000003223 0.000000486 42 1 0.000000145 -0.000002922 0.000003185 43 1 0.000000481 -0.000003485 -0.000001852 44 1 -0.000000436 0.000001015 0.000005646 45 1 0.000000363 -0.000002365 -0.000001443 46 1 -0.000000158 0.000001891 -0.000000602 47 1 0.000000200 -0.000001092 -0.000000954 48 1 -0.000000335 0.000003188 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001529 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 0.000000029 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= -5.32D-11 DEPred=-2.16D-12 R= 2.47D+01 Trust test= 2.47D+01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.60008087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406002D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 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-0.00028 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-2.369616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699254 2.560516 2 9 0 -3.564196 -1.141082 1.726144 3 9 0 -6.997838 -1.095846 -1.446781 4 8 0 -0.865134 0.299052 -1.248648 5 7 0 -2.138644 2.031019 0.744848 6 7 0 1.551821 -1.018693 0.226093 7 7 0 -1.836867 2.740374 -0.362899 8 7 0 -3.519298 3.728140 0.763220 9 7 0 8.661987 0.908905 -1.677634 10 6 0 -1.555345 -0.206474 -0.134790 11 6 0 -0.883263 -1.559392 0.254243 12 6 0 -1.436195 0.798082 1.034046 13 6 0 -3.029948 -0.451165 -0.476837 14 6 0 -0.800276 -2.502950 -0.946740 15 6 0 0.480481 -1.380419 0.864393 16 6 0 -3.962136 -0.902142 0.458162 17 6 0 -3.507681 -0.230982 -1.770220 18 6 0 2.651600 -0.963652 1.052169 19 6 0 -5.296491 -1.126381 0.164218 20 6 0 -4.838479 -0.442022 -2.116390 21 6 0 -3.143196 2.630397 1.400064 22 6 0 2.402605 -1.301869 2.359320 23 6 0 -5.711759 -0.886714 -1.136757 24 6 0 3.948679 -0.565173 0.487665 25 6 0 -2.694711 3.745788 -0.308806 26 6 0 5.110023 -0.509957 1.272866 27 6 0 4.036671 -0.229379 -0.871075 28 6 0 6.322531 -0.131904 0.722061 29 6 0 5.244305 0.150162 -1.433763 30 6 0 6.396667 0.201038 -0.638246 31 6 0 7.645428 0.591280 -1.211206 32 1 0 -1.524027 -2.012515 1.016894 33 1 0 -0.379375 1.029938 1.189446 34 1 0 -1.852674 0.390308 1.955043 35 1 0 -0.145857 -2.084518 -1.712867 36 1 0 -1.791246 -2.664068 -1.378768 37 1 0 -0.399269 -3.470765 -0.634940 38 1 0 -1.068396 1.252653 -1.303783 39 1 0 -2.801791 0.108755 -2.519688 40 1 0 -5.983366 -1.475407 0.925948 41 1 0 -5.196860 -0.267954 -3.124650 42 1 0 -3.555671 2.243247 2.321467 43 1 0 3.085092 -1.341569 3.196206 44 1 0 -2.716459 4.514485 -1.069213 45 1 0 5.073604 -0.764917 2.326736 46 1 0 3.139832 -0.270571 -1.478672 47 1 0 7.214282 -0.093013 1.338374 48 1 0 5.301246 0.407937 -2.485991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430607 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595156 4.267120 6.292461 0.000000 5 N 5.055959 3.613498 6.179992 2.931819 0.000000 6 N 2.560020 5.332800 8.712125 3.122976 4.815535 7 N 5.912249 4.734287 6.521274 2.772881 1.349577 8 N 7.136101 4.963725 6.344698 4.780256 2.187867 9 N 9.345861 12.855649 15.789315 9.556254 11.125700 10 C 3.848787 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086888 6.363678 2.390152 3.835066 12 C 3.653963 2.961038 6.377566 2.405376 1.448173 13 C 5.008017 2.369501 4.135282 2.417631 2.906575 14 C 3.918395 4.079001 6.374932 2.818966 5.020914 15 C 1.746932 4.142380 7.832482 3.015998 4.302560 16 C 5.222137 1.350269 3.589125 3.734634 3.465653 17 C 6.248926 3.613314 3.610235 2.745184 3.649176 18 C 2.535307 6.254746 9.968646 4.388120 5.657645 19 C 6.530303 2.332525 2.343253 4.864666 4.503144 20 C 7.395841 4.108229 2.353443 4.133962 4.646690 21 C 5.937908 3.808887 6.070229 4.200049 1.340778 22 C 1.710429 6.002456 10.143825 5.124304 5.859830 23 C 7.489977 3.587887 1.339347 4.990826 4.982044 24 C 3.975775 7.636019 11.128789 5.189842 6.622829 25 C 7.053774 5.364562 6.576725 4.013807 2.088021 26 C 4.698074 8.708952 12.423367 6.535673 7.699255 27 C 4.973000 8.083930 11.083438 4.944642 6.771641 28 C 6.072590 9.988693 13.530163 7.465383 8.733283 29 C 6.289888 9.446799 12.305396 6.114055 7.924134 30 C 6.761257 10.325232 13.481410 7.288068 8.838173 31 C 8.185533 11.716858 14.742019 8.515659 10.081024 32 H 2.767220 2.329103 6.072280 3.303053 4.099016 33 H 3.256761 3.891588 7.434562 2.591227 2.072404 34 H 3.393077 2.307999 6.344587 3.353684 2.058709 35 H 4.383483 4.939829 6.928053 2.532640 5.191263 36 H 4.786731 3.886298 5.438065 3.107201 5.164715 37 H 3.830502 4.584638 7.059777 3.847751 5.932864 38 H 5.192057 4.597765 6.379199 0.976581 2.438887 39 H 6.457634 4.491152 4.495443 2.324306 3.846045 40 H 6.933697 2.569917 2.608268 5.837283 5.206699 41 H 8.351588 5.192123 2.596954 4.754444 5.441597 42 H 5.843758 3.436302 6.098996 4.874895 2.130430 43 H 2.445228 6.812804 11.103296 6.168682 6.683631 44 H 7.988120 6.365385 7.067432 4.607546 3.129264 45 H 4.428420 8.666821 12.651825 7.013131 7.895324 46 H 4.905282 7.481486 10.171257 4.051806 6.172817 47 H 6.770908 10.836253 14.517132 8.492547 9.609422 48 H 7.114106 9.936680 12.434179 6.290240 8.271921 6 7 8 9 10 6 N 0.000000 7 N 5.095164 0.000000 8 N 6.966862 2.252643 0.000000 9 N 7.608829 10.738191 12.739292 0.000000 10 C 3.231782 2.969041 4.488288 10.393186 0.000000 11 C 2.494550 4.447270 5.930071 10.046713 1.559945 12 C 3.589108 2.425797 3.605261 10.456518 1.545803 13 C 4.669989 3.409156 4.386776 11.831866 1.533403 14 C 3.018429 5.376601 7.010245 10.085107 2.550136 15 C 1.298477 4.884392 6.488902 8.867917 2.553645 16 C 5.520069 4.296375 4.661404 12.930971 2.574527 17 C 5.495845 3.687972 4.700331 12.223287 2.546930 18 C 1.376570 5.989037 7.757344 6.861708 4.436280 19 C 6.849438 5.215232 5.204190 14.225819 3.864170 20 C 6.830498 4.712967 5.236664 13.574981 3.842029 21 C 6.061126 2.196960 1.323656 12.320638 3.595120 22 C 2.314018 6.459359 7.932053 7.769451 4.804773 23 C 7.391507 5.363713 5.451026 14.495564 4.329254 24 C 2.453371 6.717339 8.618535 5.392281 5.550712 25 C 6.404641 1.322755 1.352588 11.785423 4.116894 26 C 3.743708 7.842171 9.627377 4.830638 6.819144 27 C 2.828652 6.601221 8.684788 4.831126 5.640326 28 C 4.877710 8.717964 10.571813 3.509255 7.924688 29 C 4.213761 7.615703 9.717479 3.509376 6.931793 30 C 5.070242 8.620621 10.617481 2.590961 7.978347 31 C 6.464510 9.759720 11.763900 1.162684 9.297812 32 H 3.327745 4.958997 6.082810 10.933895 2.142228 33 H 2.975643 2.731236 4.161861 9.485832 2.159912 34 H 4.070029 3.300896 3.916529 11.136578 2.193617 35 H 2.788845 5.287864 7.162270 9.302685 2.829140 36 H 4.056961 5.499279 6.959498 11.051043 2.764579 37 H 3.249736 6.381140 7.969547 10.118057 3.498894 38 H 3.790128 1.920709 4.050612 9.743628 1.932024 39 H 5.269192 3.536699 4.938852 11.522478 2.709379 40 H 7.581387 6.052057 5.759776 15.064858 4.726809 41 H 7.572039 5.288370 5.822243 13.983795 4.712077 42 H 6.412278 3.226026 2.152757 12.924568 4.004452 43 H 3.358086 7.318139 8.674061 7.740847 5.823884 44 H 7.107185 2.102387 2.149581 11.951545 4.950635 45 H 4.108535 8.202183 9.821920 5.631443 7.093231 46 H 2.446976 5.922691 8.084540 5.650216 4.884139 47 H 5.844443 9.635647 11.407968 3.492276 8.893224 48 H 4.842403 7.803873 9.969108 3.492705 7.274510 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066279 0.000000 15 C 1.504697 2.906596 3.871114 2.486085 0.000000 16 C 3.154841 3.098836 1.395199 3.812308 4.486716 17 C 3.570812 3.635098 1.396263 3.629049 4.916079 18 C 3.672445 4.451304 5.905971 4.275573 2.218719 19 C 4.435333 4.400232 2.450324 4.831678 5.824791 20 C 4.744697 4.799859 2.441106 4.682156 6.169035 21 C 4.896380 2.530849 3.609932 6.111302 5.431816 22 C 3.910830 4.571928 6.187093 4.757213 2.436296 23 C 5.069690 5.082458 2.795945 5.174069 6.526269 24 C 4.938686 5.581565 7.045885 5.325887 3.582589 25 C 5.634120 3.475066 4.213672 6.560684 6.142984 26 C 6.169147 6.679893 8.326106 6.620446 4.728341 27 C 5.219293 5.885356 7.081081 5.345176 4.121071 28 C 7.360709 7.820488 9.434413 7.690327 5.975667 29 C 6.581719 7.151151 8.351081 6.619150 5.506198 30 C 7.542747 8.031609 9.450528 7.694329 6.305567 31 C 8.916922 9.357339 10.751262 8.998562 7.715709 32 H 1.094319 2.812021 2.633789 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762935 1.089940 2.829858 4.230701 3.125477 35 H 2.165421 4.185676 3.537456 1.091009 2.744144 36 H 2.170592 4.234881 2.691617 1.092990 3.440969 37 H 2.162925 4.699339 4.007924 1.093020 2.718732 38 H 3.220143 2.409845 2.726632 3.782053 3.746075 39 H 3.762733 3.868986 2.130447 3.647085 4.943982 40 H 5.144832 5.084998 3.426304 5.605999 6.464838 41 H 5.629552 5.707345 3.426366 5.391516 7.027251 42 H 5.086772 2.870215 3.920045 6.387470 5.616453 43 H 4.944737 5.449319 7.188725 5.797318 3.496120 44 H 6.481059 4.458074 5.010675 7.275380 6.979195 45 H 6.356939 6.818467 8.580560 6.945421 4.859430 46 H 4.566109 5.328771 6.253197 4.559707 3.714009 47 H 8.300351 8.701575 10.409971 8.675406 6.872128 48 H 7.044674 7.611569 8.612987 6.933335 6.137024 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640643 6.814649 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746555 4.286146 6.827729 4.503041 4.967816 22 C 6.654631 7.289128 1.372965 8.007830 8.555969 23 C 2.367528 2.385208 8.645409 1.386515 1.385659 24 C 7.918044 7.797887 1.469647 9.267834 9.165720 25 C 4.878305 4.314088 7.253560 5.543559 5.039926 26 C 9.117106 9.143469 2.509659 10.483540 10.510203 27 C 8.136362 7.597744 2.481218 9.433151 8.964614 28 C 10.316845 10.141714 3.778427 11.674838 11.520465 29 C 9.457551 8.766740 3.760659 10.737387 10.123200 30 C 10.474918 9.978182 4.270776 11.795589 11.350195 31 C 11.821702 11.197342 5.699034 13.127658 12.559260 32 H 2.736692 3.857039 4.305487 3.967842 4.823848 33 H 4.135685 4.487298 3.630434 5.466154 5.742719 34 H 2.891524 4.123426 4.789246 4.167407 5.117067 35 H 4.547017 3.839368 4.089931 5.565115 4.988118 36 H 3.345364 3.003214 5.342261 4.126988 3.842812 37 H 4.526226 4.631121 4.294154 5.487948 5.574456 38 H 4.015137 2.892896 4.929594 5.068689 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148046 40 H 2.152400 3.866126 8.651039 1.083443 3.410934 41 H 3.842301 2.165449 8.917855 3.400511 1.084124 42 H 3.678396 4.781843 7.101094 4.363321 5.343299 43 H 7.573203 8.328472 2.219827 8.915727 9.582058 44 H 5.764065 4.861780 7.957783 6.324341 5.492405 45 H 9.227946 9.524106 2.744106 10.599340 10.867153 46 H 7.388380 6.654022 2.669061 8.637306 8.005594 47 H 11.240185 11.164358 4.653814 12.608169 12.542976 48 H 9.807885 8.861024 4.628224 11.031309 10.181997 21 22 23 24 25 21 C 0.000000 22 C 6.865769 0.000000 23 C 5.040144 8.845214 0.000000 24 C 7.831911 2.536958 9.801337 0.000000 25 C 2.089372 7.653781 5.590005 7.959484 0.000000 26 C 8.831400 3.022849 11.093205 1.402964 9.029226 27 C 8.055239 3.775692 9.774178 1.402382 7.837704 28 C 9.883824 4.406274 12.200372 2.424425 9.869642 29 C 9.194145 4.956927 11.009026 2.425332 8.787607 30 C 10.053132 5.215041 12.167403 2.801321 9.763551 31 C 11.285882 6.619657 13.438916 4.229598 10.848213 32 H 4.932054 4.210174 4.841771 5.685542 6.023789 33 H 3.200709 3.813835 6.125284 4.665718 3.870580 34 H 2.644134 4.597206 5.107108 6.059855 4.134403 35 H 6.395686 4.867228 5.722404 4.890397 6.516173 36 H 6.130338 5.780767 4.311378 6.390280 6.561046 37 H 6.992464 4.638987 5.928886 5.348585 7.579845 38 H 3.676107 5.656125 5.115233 5.628928 3.138567 39 H 4.673296 7.271885 3.372147 7.420728 4.257638 40 H 5.014876 8.509359 2.162194 9.983293 6.292913 41 H 5.752479 9.428403 2.144692 9.837584 5.504530 42 H 1.081204 6.933277 5.138549 8.219813 3.149161 43 H 7.602250 1.080621 9.816621 2.946993 8.460049 44 H 3.135160 8.472876 6.176516 8.523547 1.081474 45 H 8.938829 2.724631 11.328490 2.165072 9.361584 46 H 7.495277 4.041938 8.879595 2.146510 7.179250 47 H 10.709720 5.065164 13.184793 3.407462 10.753499 48 H 9.557686 5.899372 11.170624 3.408667 8.934020 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137211 8.074162 7.516196 8.389081 33 H 5.701905 5.033198 6.817907 6.267456 7.066984 34 H 7.053722 6.561656 8.284137 7.868213 8.649427 35 H 6.246448 4.652278 7.182034 5.841706 7.013073 36 H 7.700576 6.336408 8.755496 7.577723 8.706269 37 H 6.538991 5.499082 7.627059 6.752714 7.724434 38 H 6.922339 5.333420 7.787609 6.409569 7.568091 39 H 8.795628 7.042501 9.686078 8.119150 9.389354 40 H 11.140724 10.255877 12.380698 11.587549 12.590567 41 H 11.208414 9.504640 12.145455 10.585454 11.866424 42 H 9.152811 8.599410 10.284859 9.793995 10.582039 43 H 2.913960 4.322643 4.250376 5.322037 5.296148 44 H 9.590837 8.255196 10.319929 9.085922 10.091611 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147855 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387670 3.255230 0.000000 34 H 10.013963 2.600325 1.779291 0.000000 35 H 8.253222 3.058780 4.263541 4.742526 0.000000 36 H 9.983796 2.497023 4.715377 4.521868 1.776177 37 H 9.030473 2.473890 4.856450 4.871169 1.774211 38 H 8.739377 4.031682 2.596255 3.461023 3.486422 39 H 10.539893 4.317393 4.524860 4.582938 3.537710 40 H 13.949288 4.492490 6.144177 4.647855 6.435128 41 H 13.012452 5.803928 6.595764 6.117203 5.550285 42 H 11.860581 4.892954 3.583637 2.543197 6.828780 43 H 6.630072 5.142328 4.653349 5.377863 5.923681 44 H 11.080631 6.955247 4.765036 5.186626 7.111197 45 H 4.579365 6.841119 5.852342 7.031786 6.730714 46 H 4.595075 5.569004 4.603802 6.095267 3.760453 47 H 2.674790 8.952422 7.677683 9.100745 8.212661 48 H 2.674674 8.044448 6.794496 8.420313 6.039949 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164088 4.705034 2.406571 0.000000 40 H 4.929351 6.131881 6.047391 4.950192 0.000000 41 H 4.515272 6.282797 4.761514 2.498849 4.299288 42 H 6.394269 7.166112 4.506689 5.344266 4.655059 43 H 6.816015 5.599279 6.650665 8.332483 9.349273 44 H 7.244548 8.325994 3.662060 4.639140 7.108598 45 H 8.028929 6.785682 7.414541 9.288325 11.167971 46 H 5.482184 4.845448 4.478838 6.044046 9.511392 47 H 9.751549 8.559750 8.797418 10.735318 13.276257 48 H 7.808112 7.139089 6.533262 8.108629 11.938626 41 42 43 44 45 41 H 0.000000 42 H 6.217702 0.000000 43 H 10.473614 7.597092 0.000000 44 H 5.766189 4.166474 9.281441 0.000000 45 H 11.638171 9.138570 2.245592 10.004480 0.000000 46 H 8.497629 8.098772 4.796302 7.573676 4.297090 47 H 13.190361 11.064197 4.696875 11.209153 2.451697 48 H 10.539210 10.243290 6.345035 9.118914 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760677 0.0622964 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2649632214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000363 -0.000002782 -0.000001927 2 9 0.000000323 -0.000002225 -0.000000770 3 9 -0.000000098 0.000001188 -0.000000207 4 8 -0.000000018 0.000001368 0.000000518 5 7 -0.000000007 -0.000001043 0.000002734 6 7 0.000000074 -0.000000123 -0.000001303 7 7 -0.000000262 0.000000314 0.000003504 8 7 -0.000000006 -0.000001107 0.000004806 9 7 -0.000000294 0.000002435 0.000000023 10 6 -0.000000139 0.000000008 0.000000178 11 6 0.000000176 -0.000000286 -0.000001621 12 6 0.000000114 -0.000001301 0.000001192 13 6 -0.000000028 0.000000313 -0.000000138 14 6 0.000000051 0.000001067 -0.000002691 15 6 0.000000191 -0.000001187 -0.000001494 16 6 0.000000049 -0.000000848 -0.000000284 17 6 -0.000000222 0.000001797 0.000000290 18 6 0.000000139 -0.000001033 -0.000001339 19 6 0.000000129 -0.000000542 -0.000000455 20 6 -0.000000300 0.000002081 0.000000261 21 6 -0.000000047 -0.000001917 0.000003530 22 6 0.000000510 -0.000002617 -0.000001710 23 6 -0.000000120 0.000000931 -0.000000217 24 6 0.000000149 -0.000000286 -0.000001008 25 6 -0.000000369 0.000000195 0.000004754 26 6 0.000000189 -0.000001153 -0.000001111 27 6 -0.000000004 0.000001290 -0.000000794 28 6 0.000000129 -0.000000360 -0.000001022 29 6 -0.000000191 0.000001906 -0.000000336 30 6 -0.000000008 0.000001110 -0.000000472 31 6 -0.000000384 0.000001836 -0.000000147 32 1 0.000000269 -0.000001261 -0.000001993 33 1 0.000000104 -0.000001418 0.000001373 34 1 0.000000235 -0.000002394 0.000000802 35 1 -0.000000106 0.000001921 -0.000002260 36 1 -0.000000041 0.000001456 -0.000002719 37 1 0.000000117 0.000000683 -0.000003808 38 1 -0.000000255 0.000001383 0.000001728 39 1 -0.000000355 0.000002682 0.000000624 40 1 0.000000192 -0.000001479 -0.000000812 41 1 -0.000000404 0.000003231 0.000000477 42 1 0.000000145 -0.000002903 0.000003152 43 1 0.000000528 -0.000003501 -0.000001796 44 1 -0.000000424 0.000001037 0.000005638 45 1 0.000000352 -0.000002368 -0.000001435 46 1 -0.000000215 0.000001845 -0.000000658 47 1 0.000000157 -0.000001097 -0.000000925 48 1 -0.000000385 0.000003155 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001529 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 0.000000040 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 5.18D-11 DEPred=-2.37D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.93983107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43201 0.56799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89111 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19148 -0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20502 -0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 -0.00000 0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 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2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09579 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 0.00000 3.14165 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12443 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14120 0.00000 0.00001 0.00000 0.00001 3.14121 D5 -2.81114 0.00000 0.00000 -0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 0.00000 -0.00000 -0.98433 D11 1.10212 0.00000 -0.00000 0.00000 0.00000 1.10212 D12 -3.12184 -0.00000 -0.00000 0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 -0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 -0.00000 -0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 -0.00000 -0.00000 0.00000 -0.00000 -0.00519 D17 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 -0.00000 -0.00000 -0.00000 -0.00000 0.04303 D20 -0.00817 0.00000 -0.00000 0.00000 0.00000 -0.00817 D21 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 0.00000 0.00516 D23 -3.13786 -0.00000 -0.00000 0.00000 -0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92487 -0.00000 -0.00001 0.00000 -0.00001 -0.92488 D31 1.24385 -0.00000 -0.00001 0.00000 -0.00001 1.24385 D32 -2.99116 -0.00000 -0.00001 0.00000 -0.00001 -2.99116 D33 -2.99538 -0.00000 -0.00001 0.00000 -0.00000 -2.99539 D34 -0.82666 0.00000 -0.00001 0.00000 -0.00000 -0.82666 D35 1.22152 -0.00000 -0.00001 0.00000 -0.00000 1.22151 D36 1.17175 -0.00000 -0.00001 0.00000 -0.00000 1.17175 D37 -2.94271 0.00000 -0.00001 0.00000 -0.00000 -2.94271 D38 -0.89453 -0.00000 -0.00001 0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 -0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 -0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 -0.00000 -0.00000 -0.00000 -3.01914 D42 -3.06556 -0.00000 -0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 -0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 -0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 -0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 -0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 -0.00000 -0.00000 1.13859 D48 -3.09613 -0.00000 -0.00000 0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 -0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98665 0.00000 -0.00000 0.00000 -0.00000 -0.98665 D53 2.15880 0.00000 -0.00000 0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02257 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91650 -0.00000 -0.00003 0.00000 -0.00002 1.91647 D64 -1.25242 -0.00000 -0.00002 0.00000 -0.00002 -1.25244 D65 -2.18629 -0.00000 -0.00003 0.00000 -0.00002 -2.18632 D66 0.92797 -0.00000 -0.00002 0.00000 -0.00002 0.92795 D67 -0.12137 -0.00000 -0.00003 0.00000 -0.00002 -0.12140 D68 2.99290 0.00000 -0.00002 0.00000 -0.00002 2.99288 D69 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 -0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 0.00000 -0.00000 -0.00772 D85 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13798 -0.00000 -0.00001 -0.00000 -0.00001 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12411 -0.00000 -0.00005 -0.00000 -0.00006 -3.12417 D90 0.01766 -0.00000 -0.00006 -0.00000 -0.00006 0.01760 D91 0.01587 -0.00000 -0.00006 -0.00000 -0.00006 0.01581 D92 -3.12554 -0.00000 -0.00006 -0.00000 -0.00006 -3.12560 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 0.00126 -0.00000 -0.00001 0.00000 -0.00001 0.00125 D103 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14052 0.00000 -0.00001 0.00000 -0.00001 -3.14052 D105 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D106 0.00099 -0.00000 0.00000 -0.00000 0.00000 0.00099 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14043 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.648652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699223 2.560513 2 9 0 -3.564197 -1.141113 1.726130 3 9 0 -6.997833 -1.095851 -1.446803 4 8 0 -0.865134 0.299077 -1.248634 5 7 0 -2.138663 2.031015 0.744875 6 7 0 1.551826 -1.018690 0.226084 7 7 0 -1.836884 2.740384 -0.362862 8 7 0 -3.519324 3.728130 0.763261 9 7 0 8.662010 0.908843 -1.677648 10 6 0 -1.555348 -0.206465 -0.134785 11 6 0 -0.883259 -1.559384 0.254236 12 6 0 -1.436209 0.798079 1.034063 13 6 0 -3.029948 -0.451161 -0.476840 14 6 0 -0.800268 -2.502929 -0.946757 15 6 0 0.480485 -1.380409 0.864386 16 6 0 -3.962136 -0.902157 0.458151 17 6 0 -3.507680 -0.230962 -1.770221 18 6 0 2.651603 -0.963639 1.052163 19 6 0 -5.296489 -1.126399 0.164200 20 6 0 -4.838475 -0.442005 -2.116397 21 6 0 -3.143220 2.630381 1.400094 22 6 0 2.402605 -1.301840 2.359317 23 6 0 -5.711755 -0.886716 -1.136773 24 6 0 3.948685 -0.565171 0.487658 25 6 0 -2.694733 3.745794 -0.308761 26 6 0 5.110012 -0.509881 1.272877 27 6 0 4.036697 -0.229465 -0.871103 28 6 0 6.322524 -0.131844 0.722071 29 6 0 5.244335 0.150059 -1.433793 30 6 0 6.396681 0.201008 -0.638257 31 6 0 7.645446 0.591233 -1.211219 32 1 0 -1.524020 -2.012517 1.016882 33 1 0 -0.379391 1.029939 1.189471 34 1 0 -1.852690 0.390292 1.955053 35 1 0 -0.145851 -2.084487 -1.712881 36 1 0 -1.791237 -2.664047 -1.378786 37 1 0 -0.399257 -3.470746 -0.634967 38 1 0 -1.068402 1.252678 -1.303759 39 1 0 -2.801789 0.108790 -2.519683 40 1 0 -5.983364 -1.475441 0.925923 41 1 0 -5.196855 -0.267923 -3.124655 42 1 0 -3.555698 2.243219 2.321490 43 1 0 3.085090 -1.341536 3.196204 44 1 0 -2.716481 4.514500 -1.069159 45 1 0 5.073576 -0.764766 2.326766 46 1 0 3.139871 -0.270711 -1.478715 47 1 0 7.214262 -0.092895 1.338399 48 1 0 5.301293 0.407765 -2.486037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595139 4.267119 6.292462 0.000000 5 N 5.055933 3.613503 6.179990 2.931819 0.000000 6 N 2.560020 5.332806 8.712127 3.122979 4.815553 7 N 5.912221 4.734292 6.521274 2.772881 1.349577 8 N 7.136074 4.963734 6.344699 4.780256 2.187867 9 N 9.345861 12.855666 15.789324 9.556272 11.125755 10 C 3.848775 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653939 2.961040 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906575 14 C 3.918406 4.078992 6.374929 2.818967 5.020913 15 C 1.746932 4.142381 7.832484 3.015994 4.302561 16 C 5.222133 1.350269 3.589125 3.734635 3.465655 17 C 6.248921 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254751 9.968647 4.388116 5.657652 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395839 4.108229 2.353443 4.133964 4.646686 21 C 5.937883 3.808895 6.070227 4.200049 1.340778 22 C 1.710430 6.002457 10.143826 5.124292 5.859817 23 C 7.489975 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636028 11.128792 5.189845 6.622851 25 C 7.053745 5.364570 6.576726 4.013807 2.088021 26 C 4.698073 8.708949 12.423362 6.535657 7.699236 27 C 4.973001 8.083954 11.083451 4.944677 6.771722 28 C 6.072589 9.988695 13.530160 7.465374 8.733280 29 C 6.289888 9.446824 12.305411 6.114091 7.924219 30 C 6.761257 10.325246 13.481416 7.288082 8.838217 31 C 8.185533 11.716875 14.742027 8.515676 10.081075 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256730 3.891588 7.434561 2.591227 2.072404 34 H 3.393057 2.308000 6.344584 3.353684 2.058709 35 H 4.383492 4.939822 6.928049 2.532642 5.191264 36 H 4.786742 3.886286 5.438060 3.107203 5.164712 37 H 3.830524 4.584628 7.059773 3.847752 5.932864 38 H 5.192035 4.597766 6.379201 0.976581 2.438887 39 H 6.457627 4.491152 4.495443 2.324308 3.846040 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351586 5.192123 2.596954 4.754445 5.441592 42 H 5.843736 3.436310 6.098993 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168669 6.683615 44 H 7.988091 6.365392 7.067434 4.607546 3.129264 45 H 4.428417 8.666806 12.651812 7.013097 7.895262 46 H 4.905284 7.481521 10.171279 4.051872 6.172943 47 H 6.770906 10.836248 14.517124 8.492528 9.609395 48 H 7.114107 9.936714 12.434201 6.290294 8.272042 6 7 8 9 10 6 N 0.000000 7 N 5.095179 0.000000 8 N 6.966880 2.252643 0.000000 9 N 7.608830 10.738248 12.739361 0.000000 10 C 3.231789 2.969041 4.488288 10.393206 0.000000 11 C 2.494550 4.447271 5.930072 10.046714 1.559945 12 C 3.589126 2.425797 3.605261 10.456561 1.545803 13 C 4.669994 3.409157 4.386777 11.831882 1.533403 14 C 3.018422 5.376601 7.010245 10.085093 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553645 16 C 5.520073 4.296378 4.661409 12.930986 2.574527 17 C 5.495848 3.687969 4.700328 12.223300 2.546930 18 C 1.376571 5.989040 7.757352 6.861708 4.436281 19 C 6.849441 5.215235 5.204195 14.225832 3.864169 20 C 6.830500 4.712964 5.236661 13.574991 3.842030 21 C 6.061144 2.196960 1.323656 12.320700 3.595120 22 C 2.314018 6.459343 7.932039 7.769450 4.804766 23 C 7.391509 5.363713 5.451027 14.495575 4.329254 24 C 2.453372 6.717357 8.618559 5.392281 5.550719 25 C 6.404657 1.322755 1.352588 11.785489 4.116895 26 C 3.743708 7.842145 9.627351 4.830638 6.819135 27 C 2.828653 6.601308 8.684881 4.831126 5.640360 28 C 4.877711 8.717954 10.571806 3.509255 7.924686 29 C 4.213762 7.615796 9.717580 3.509376 6.931827 30 C 5.070243 8.620665 10.617533 2.590961 7.978363 31 C 6.464511 9.759772 11.763962 1.162684 9.297830 32 H 3.327744 4.958997 6.082811 10.933894 2.142228 33 H 2.975666 2.731236 4.161860 9.485882 2.159913 34 H 4.070048 3.300896 3.916529 11.136621 2.193617 35 H 2.788837 5.287866 7.162271 9.302670 2.829140 36 H 4.056955 5.499278 6.959496 11.051029 2.764578 37 H 3.249725 6.381140 7.969547 10.118031 3.498893 38 H 3.790135 1.920709 4.050612 9.743661 1.932024 39 H 5.269194 3.536694 4.938846 11.522491 2.709380 40 H 7.581390 6.052061 5.759784 15.064872 4.726809 41 H 7.572041 5.288367 5.822238 13.983803 4.712078 42 H 6.412298 3.226026 2.152757 12.924629 4.004453 43 H 3.358086 7.318119 8.674043 7.740844 5.823877 44 H 7.107199 2.102387 2.149581 11.951614 4.950636 45 H 4.108536 8.202112 9.821843 5.631443 7.093205 46 H 2.446978 5.922830 8.084682 5.650216 4.884195 47 H 5.844444 9.635612 11.407931 3.492276 8.893212 48 H 4.842404 7.804009 9.969255 3.492706 7.274557 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812302 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451312 5.905972 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111302 5.431819 22 C 3.910831 4.571919 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526271 24 C 4.938687 5.581585 7.045891 5.325881 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679880 8.326098 6.620456 4.728341 27 C 5.219294 5.885422 7.081106 5.345147 4.121072 28 C 7.360710 7.820488 9.434410 7.690332 5.975667 29 C 6.581720 7.151217 8.351107 6.619122 5.506199 30 C 7.542748 8.031644 9.450540 7.694317 6.305568 31 C 8.916923 9.357379 10.751276 8.998548 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829856 4.230701 3.125483 35 H 2.165421 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782054 3.746071 39 H 3.762736 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605992 6.464840 41 H 5.629555 5.707343 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920045 6.387469 5.616458 43 H 4.944738 5.449307 7.188722 5.797325 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818421 8.580539 6.945445 4.859430 46 H 4.566111 5.328871 6.253238 4.559657 3.714012 47 H 8.300352 8.701557 10.409961 8.675419 6.872127 48 H 7.044675 7.611660 8.613025 6.933294 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286142 6.827738 4.503043 4.967812 22 C 6.654630 7.289124 1.372965 8.007831 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918050 7.797890 1.469647 9.267839 9.165722 25 C 4.878311 4.314086 7.253564 5.543563 5.039924 26 C 9.117101 9.143460 2.509659 10.483536 10.510195 27 C 8.136384 7.597765 2.481218 9.433170 8.964631 28 C 10.316844 10.141709 3.778426 11.674837 11.520461 29 C 9.457575 8.766763 3.760659 10.737406 10.123219 30 C 10.474930 9.978191 4.270776 11.795599 11.350203 31 C 11.821716 11.197353 5.699034 13.127670 12.559269 32 H 2.736693 3.857044 4.305487 3.967845 4.823853 33 H 4.135685 4.487298 3.630444 5.466153 5.742718 34 H 2.891523 4.123423 4.789259 4.167404 5.117064 35 H 4.547012 3.839367 4.089928 5.565109 4.988116 36 H 3.345354 3.003215 5.342259 4.126979 3.842812 37 H 4.526219 4.631122 4.294152 5.487941 5.574456 38 H 4.015138 2.892897 4.929590 5.068691 4.212575 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781839 7.101106 4.363323 5.343294 43 H 7.573202 8.328468 2.219827 8.915728 9.582055 44 H 5.764070 4.861779 7.957785 6.324347 5.492404 45 H 9.227930 9.524085 2.744106 10.599326 10.867135 46 H 7.388415 6.654058 2.669062 8.637334 8.005623 47 H 11.240178 11.164346 4.653814 12.608162 12.542965 48 H 9.807918 8.861059 4.628224 11.031336 10.182025 21 22 23 24 25 21 C 0.000000 22 C 6.865759 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831935 2.536958 9.801341 0.000000 25 C 2.089372 7.653764 5.590007 7.959504 0.000000 26 C 8.831380 3.022847 11.093199 1.402964 9.029197 27 C 8.055325 3.775693 9.774194 1.402382 7.837797 28 C 9.883822 4.406272 12.200370 2.424425 9.869632 29 C 9.194237 4.956927 11.009044 2.425332 8.787708 30 C 10.053181 5.215040 12.167411 2.801321 9.763600 31 C 11.285939 6.619655 13.438925 4.229598 10.848272 32 H 4.932054 4.210175 4.841775 5.685542 6.023790 33 H 3.200708 3.813821 6.125283 4.665743 3.870579 34 H 2.644134 4.597203 5.107105 6.059877 4.134403 35 H 6.395687 4.867233 5.722399 4.890390 6.516175 36 H 6.130335 5.780773 4.311373 6.390274 6.561046 37 H 6.992464 4.639000 5.928883 5.348575 7.579846 38 H 3.676106 5.656109 5.115235 5.628935 3.138567 39 H 4.673291 7.271880 3.372147 7.420729 4.257632 40 H 5.014881 8.509361 2.162193 9.983299 6.292919 41 H 5.752472 9.428400 2.144692 9.837585 5.504525 42 H 1.081204 6.933271 5.138547 8.219839 3.149161 43 H 7.602236 1.080621 9.816621 2.946992 8.460028 44 H 3.135160 8.472857 6.176518 8.523566 1.081474 45 H 8.938763 2.724627 11.328475 2.165072 9.361506 46 H 7.495406 4.041940 8.879622 2.146510 7.179395 47 H 10.709691 5.065162 13.184785 3.407462 10.753458 48 H 9.557815 5.899373 11.170650 3.408667 8.934170 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701889 5.033278 6.817908 6.267535 7.067026 34 H 7.053715 6.561717 8.284142 7.868275 8.649463 35 H 6.246457 4.652247 7.182039 5.841677 7.013061 36 H 7.700584 6.336383 8.755500 7.577697 8.706258 37 H 6.539009 5.499032 7.627068 6.752665 7.724413 38 H 6.922316 5.333476 7.787598 6.409627 7.568115 39 H 8.795616 7.042523 9.686071 8.119174 9.389362 40 H 11.140722 10.255895 12.380699 11.587568 12.590578 41 H 11.208405 9.504655 12.145449 10.585470 11.866430 42 H 9.152796 8.599492 10.284860 9.794082 10.582087 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590805 8.255291 10.319914 9.086027 10.091660 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387716 3.255226 0.000000 34 H 10.014003 2.600323 1.779291 0.000000 35 H 8.253208 3.058780 4.263547 4.742528 0.000000 36 H 9.983783 2.497023 4.715378 4.521864 1.776177 37 H 9.030448 2.473889 4.856452 4.871169 1.774211 38 H 8.739406 4.031682 2.596255 3.461022 3.486424 39 H 10.539904 4.317398 4.524859 4.582935 3.537712 40 H 13.949301 4.492491 6.144176 4.647853 6.435121 41 H 13.012460 5.803935 6.595763 6.117199 5.550285 42 H 11.860638 4.892955 3.583636 2.543196 6.828781 43 H 6.630070 5.142330 4.653332 5.377858 5.923687 44 H 11.080692 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852286 7.031749 6.730737 46 H 4.595075 5.569001 4.603923 6.095355 3.760397 47 H 2.674790 8.952424 7.677662 9.100734 8.212673 48 H 2.674674 8.044445 6.794602 8.420395 6.039906 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164093 4.705039 2.406571 0.000000 40 H 4.929340 6.131873 6.047393 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344261 4.655062 43 H 6.816021 5.599293 6.650647 8.332476 9.349276 44 H 7.244548 8.325995 3.662060 4.639135 7.108605 45 H 8.028950 6.785727 7.414491 9.288301 11.167960 46 H 5.482141 4.845365 4.478938 6.044085 9.511418 47 H 9.751561 8.559774 8.797391 10.735304 13.276253 48 H 7.808074 7.139018 6.533350 8.108666 11.938652 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473611 7.597082 0.000000 44 H 5.766185 4.166474 9.281417 0.000000 45 H 11.638153 9.138510 2.245587 10.004396 0.000000 46 H 8.497655 8.098892 4.796304 7.573826 4.297090 47 H 13.190350 11.064173 4.696872 11.209107 2.451697 48 H 10.539236 10.243412 6.345035 9.119073 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760683 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643438408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3065 371. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000473 -0.000002871 -0.000002099 2 9 0.000000303 -0.000002232 -0.000000716 3 9 -0.000000116 0.000001188 -0.000000228 4 8 -0.000000181 0.000001353 0.000000560 5 7 -0.000000123 -0.000001036 0.000002868 6 7 -0.000000178 -0.000000229 -0.000001321 7 7 -0.000000136 0.000000299 0.000003329 8 7 -0.000000066 -0.000001245 0.000004869 9 7 -0.000000384 0.000002437 0.000000057 10 6 0.000000002 -0.000000017 0.000000080 11 6 0.000000244 -0.000000370 -0.000001464 12 6 0.000000141 -0.000001378 0.000001194 13 6 -0.000000030 0.000000356 0.000000007 14 6 0.000000031 0.000001031 -0.000002633 15 6 0.000000108 -0.000000998 -0.000001510 16 6 0.000000081 -0.000000797 -0.000000435 17 6 -0.000000221 0.000001777 0.000000301 18 6 0.000000356 -0.000001039 -0.000001245 19 6 0.000000093 -0.000000541 -0.000000502 20 6 -0.000000280 0.000002085 0.000000244 21 6 -0.000000065 -0.000001722 0.000003526 22 6 0.000000340 -0.000002615 -0.000001589 23 6 -0.000000080 0.000000917 -0.000000137 24 6 0.000000149 -0.000000307 -0.000001108 25 6 -0.000000381 0.000000232 0.000004818 26 6 0.000000234 -0.000001164 -0.000001130 27 6 -0.000000101 0.000001263 -0.000000728 28 6 0.000000079 -0.000000487 -0.000000788 29 6 -0.000000289 0.000001974 -0.000000448 30 6 -0.000000233 0.000001078 -0.000000438 31 6 0.000000114 0.000001952 -0.000000361 32 1 0.000000275 -0.000001274 -0.000002035 33 1 0.000000076 -0.000001393 0.000001337 34 1 0.000000223 -0.000002363 0.000000792 35 1 -0.000000099 0.000001923 -0.000002272 36 1 -0.000000014 0.000001440 -0.000002718 37 1 0.000000130 0.000000686 -0.000003830 38 1 -0.000000264 0.000001421 0.000001685 39 1 -0.000000336 0.000002686 0.000000596 40 1 0.000000215 -0.000001462 -0.000000802 41 1 -0.000000395 0.000003225 0.000000483 42 1 0.000000190 -0.000002899 0.000003098 43 1 0.000000528 -0.000003489 -0.000001825 44 1 -0.000000421 0.000001010 0.000005644 45 1 0.000000352 -0.000002385 -0.000001433 46 1 -0.000000194 0.000001890 -0.000000612 47 1 0.000000197 -0.000001107 -0.000000957 48 1 -0.000000346 0.000003193 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000042 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= -5.73D-11 DEPred=-2.65D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.76217020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46418 0.53582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.676200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699230 2.560518 2 9 0 -3.564198 -1.141101 1.726135 3 9 0 -6.997833 -1.095850 -1.446797 4 8 0 -0.865132 0.299067 -1.248637 5 7 0 -2.138656 2.031017 0.744864 6 7 0 1.551824 -1.018692 0.226089 7 7 0 -1.836876 2.740380 -0.362877 8 7 0 -3.519315 3.728134 0.763241 9 7 0 8.661999 0.908868 -1.677646 10 6 0 -1.555346 -0.206469 -0.134785 11 6 0 -0.883260 -1.559387 0.254242 12 6 0 -1.436204 0.798080 1.034057 13 6 0 -3.029947 -0.451163 -0.476839 14 6 0 -0.800271 -2.502938 -0.946747 15 6 0 0.480483 -1.380412 0.864392 16 6 0 -3.962136 -0.902152 0.458155 17 6 0 -3.507679 -0.230971 -1.770221 18 6 0 2.651602 -0.963643 1.052167 19 6 0 -5.296489 -1.126393 0.164205 20 6 0 -4.838475 -0.442013 -2.116396 21 6 0 -3.143213 2.630387 1.400079 22 6 0 2.402605 -1.301847 2.359321 23 6 0 -5.711756 -0.886716 -1.136769 24 6 0 3.948683 -0.565172 0.487661 25 6 0 -2.694724 3.745791 -0.308782 26 6 0 5.110019 -0.509921 1.272870 27 6 0 4.036683 -0.229421 -0.871089 28 6 0 6.322529 -0.131878 0.722063 29 6 0 5.244319 0.150110 -1.433780 30 6 0 6.396674 0.201020 -0.638255 31 6 0 7.645437 0.591252 -1.211217 32 1 0 -1.524022 -2.012515 1.016890 33 1 0 -0.379386 1.029939 1.189463 34 1 0 -1.852686 0.390300 1.955050 35 1 0 -0.145852 -2.084501 -1.712872 36 1 0 -1.791240 -2.664056 -1.378776 37 1 0 -0.399263 -3.470754 -0.634952 38 1 0 -1.068397 1.252667 -1.303766 39 1 0 -2.801788 0.108775 -2.519685 40 1 0 -5.983365 -1.475429 0.925930 41 1 0 -5.196854 -0.267936 -3.124655 42 1 0 -3.555691 2.243231 2.321477 43 1 0 3.085091 -1.341542 3.196208 44 1 0 -2.716470 4.514494 -1.069183 45 1 0 5.073592 -0.764845 2.326749 46 1 0 3.139850 -0.270639 -1.478693 47 1 0 7.214274 -0.092960 1.338382 48 1 0 5.301268 0.407851 -2.486016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430605 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595143 4.267119 6.292462 0.000000 5 N 5.055941 3.613502 6.179990 2.931819 0.000000 6 N 2.560020 5.332804 8.712126 3.122976 4.815547 7 N 5.912229 4.734291 6.521275 2.772881 1.349577 8 N 7.136083 4.963732 6.344697 4.780256 2.187867 9 N 9.345861 12.855659 15.789317 9.556261 11.125732 10 C 3.848779 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363678 2.390151 3.835066 12 C 3.653947 2.961039 6.377565 2.405376 1.448173 13 C 5.008013 2.369501 4.135282 2.417631 2.906574 14 C 3.918403 4.078993 6.374929 2.818967 5.020913 15 C 1.746931 4.142380 7.832483 3.015994 4.302561 16 C 5.222135 1.350269 3.589125 3.734635 3.465654 17 C 6.248923 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254750 9.968646 4.388115 5.657650 19 C 6.530304 2.332525 2.343253 4.864667 4.503144 20 C 7.395840 4.108229 2.353443 4.133964 4.646687 21 C 5.937892 3.808893 6.070226 4.200049 1.340778 22 C 1.710430 6.002458 10.143826 5.124294 5.859822 23 C 7.489977 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636025 11.128790 5.189841 6.622843 25 C 7.053754 5.364568 6.576726 4.013807 2.088021 26 C 4.698073 8.708954 12.423365 6.535663 7.699250 27 C 4.973001 8.083942 11.083442 4.944657 6.771684 28 C 6.072589 9.988697 13.530161 7.465377 8.733287 29 C 6.289888 9.446812 12.305401 6.114071 7.924180 30 C 6.761257 10.325240 13.481411 7.288073 8.838199 31 C 8.185533 11.716868 14.742021 8.515666 10.081055 32 H 2.767223 2.329100 6.072284 3.303053 4.099015 33 H 3.256739 3.891588 7.434561 2.591227 2.072404 34 H 3.393065 2.308000 6.344584 3.353684 2.058709 35 H 4.383489 4.939823 6.928049 2.532641 5.191264 36 H 4.786739 3.886288 5.438061 3.107203 5.164712 37 H 3.830518 4.584629 7.059773 3.847752 5.932863 38 H 5.192040 4.597766 6.379201 0.976581 2.438887 39 H 6.457630 4.491152 4.495443 2.324308 3.846041 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351587 5.192123 2.596954 4.754445 5.441593 42 H 5.843744 3.436307 6.098991 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168671 6.683620 44 H 7.988100 6.365391 7.067434 4.607546 3.129264 45 H 4.428419 8.666817 12.651819 7.013112 7.895298 46 H 4.905283 7.481503 10.171265 4.051836 6.172881 47 H 6.770907 10.836254 14.517128 8.492536 9.609415 48 H 7.114106 9.936697 12.434186 6.290265 8.271984 6 7 8 9 10 6 N 0.000000 7 N 5.095173 0.000000 8 N 6.966874 2.252643 0.000000 9 N 7.608829 10.738223 12.739332 0.000000 10 C 3.231786 2.969041 4.488288 10.393197 0.000000 11 C 2.494550 4.447271 5.930071 10.046713 1.559945 12 C 3.589120 2.425797 3.605261 10.456544 1.545803 13 C 4.669992 3.409158 4.386776 11.831873 1.533403 14 C 3.018424 5.376601 7.010244 10.085097 2.550135 15 C 1.298477 4.884391 6.488903 8.867917 2.553644 16 C 5.520071 4.296378 4.661407 12.930979 2.574527 17 C 5.495846 3.687970 4.700328 12.223291 2.546930 18 C 1.376571 5.989038 7.757349 6.861708 4.436280 19 C 6.849439 5.215235 5.204193 14.225825 3.864169 20 C 6.830499 4.712966 5.236660 13.574983 3.842030 21 C 6.061138 2.196960 1.323656 12.320676 3.595120 22 C 2.314019 6.459347 7.932044 7.769451 4.804768 23 C 7.391508 5.363714 5.451025 14.495568 4.329254 24 C 2.453372 6.717349 8.618550 5.392281 5.550716 25 C 6.404651 1.322755 1.352588 11.785460 4.116895 26 C 3.743708 7.842160 9.627369 4.830638 6.819140 27 C 2.828652 6.601265 8.684836 4.831126 5.640342 28 C 4.877711 8.717962 10.571815 3.509255 7.924688 29 C 4.213761 7.615751 9.717533 3.509376 6.931810 30 C 5.070243 8.620645 10.617512 2.590961 7.978355 31 C 6.464510 9.759749 11.763937 1.162684 9.297821 32 H 3.327744 4.958997 6.082811 10.933894 2.142228 33 H 2.975659 2.731236 4.161860 9.485863 2.159913 34 H 4.070043 3.300896 3.916529 11.136606 2.193617 35 H 2.788839 5.287866 7.162270 9.302674 2.829140 36 H 4.056956 5.499278 6.959495 11.051033 2.764578 37 H 3.249729 6.381140 7.969546 10.118041 3.498893 38 H 3.790130 1.920709 4.050611 9.743644 1.932024 39 H 5.269192 3.536696 4.938846 11.522481 2.709380 40 H 7.581389 6.052061 5.759781 15.064865 4.726809 41 H 7.572039 5.288368 5.822238 13.983795 4.712078 42 H 6.412293 3.226026 2.152757 12.924607 4.004452 43 H 3.358086 7.318123 8.674048 7.740846 5.823879 44 H 7.107193 2.102387 2.149581 11.951582 4.950636 45 H 4.108535 8.202150 9.821888 5.631443 7.093220 46 H 2.446977 5.922760 8.084611 5.650216 4.884166 47 H 5.844443 9.635633 11.407957 3.492276 8.893219 48 H 4.842403 7.803942 9.969184 3.492706 7.274533 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672444 4.451310 5.905972 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831673 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431818 22 C 3.910831 4.571923 6.187091 4.757218 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526270 24 C 4.938686 5.581578 7.045888 5.325883 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142983 26 C 6.169147 6.679891 8.326103 6.620449 4.728341 27 C 5.219293 5.885392 7.081092 5.345160 4.121071 28 C 7.360709 7.820493 9.434412 7.690328 5.975667 29 C 6.581719 7.151187 8.351093 6.619134 5.506198 30 C 7.542747 8.031631 9.450534 7.694321 6.305568 31 C 8.916922 9.357363 10.751269 8.998553 7.715710 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149911 2.579697 34 H 2.762936 1.089940 2.829857 4.230701 3.125482 35 H 2.165422 4.185678 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782053 3.746071 39 H 3.762736 3.868985 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605993 6.464840 41 H 5.629554 5.707343 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920043 6.387468 5.616457 43 H 4.944738 5.449311 7.188723 5.797323 3.496120 44 H 6.481060 4.458074 5.010677 7.275380 6.979193 45 H 6.356939 6.818449 8.580551 6.945431 4.859430 46 H 4.566109 5.328823 6.253216 4.559680 3.714011 47 H 8.300351 8.701571 10.409967 8.675411 6.872128 48 H 7.044674 7.611618 8.613004 6.933312 6.137025 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814648 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286142 6.827736 4.503041 4.967811 22 C 6.654631 7.289125 1.372965 8.007832 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918048 7.797887 1.469647 9.267837 9.165720 25 C 4.878309 4.314086 7.253561 5.543562 5.039925 26 C 9.117105 9.143464 2.509659 10.483539 10.510198 27 C 8.136373 7.597752 2.481218 9.433159 8.964620 28 C 10.316846 10.141710 3.778426 11.674839 11.520462 29 C 9.457562 8.766749 3.760659 10.737395 10.123206 30 C 10.474925 9.978185 4.270776 11.795594 11.350196 31 C 11.821709 11.197345 5.699034 13.127664 12.559261 32 H 2.736693 3.857043 4.305487 3.967844 4.823852 33 H 4.135685 4.487298 3.630442 5.466153 5.742719 34 H 2.891523 4.123424 4.789256 4.167405 5.117064 35 H 4.547013 3.839367 4.089928 5.565110 4.988116 36 H 3.345356 3.003214 5.342259 4.126980 3.842811 37 H 4.526220 4.631121 4.294153 5.487942 5.574456 38 H 4.015138 2.892897 4.929589 5.068691 4.212575 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678396 4.781838 7.101104 4.363320 5.343293 43 H 7.573203 8.328469 2.219827 8.915729 9.582056 44 H 5.764069 4.861780 7.957782 6.324346 5.492405 45 H 9.227940 9.524096 2.744106 10.599335 10.867144 46 H 7.388396 6.654037 2.669062 8.637318 8.005605 47 H 11.240184 11.164351 4.653814 12.608167 12.542970 48 H 9.807900 8.861038 4.628224 11.031320 10.182007 21 22 23 24 25 21 C 0.000000 22 C 6.865764 0.000000 23 C 5.040141 8.845215 0.000000 24 C 7.831928 2.536958 9.801338 0.000000 25 C 2.089372 7.653769 5.590006 7.959496 0.000000 26 C 8.831396 3.022848 11.093202 1.402964 9.029215 27 C 8.055285 3.775693 9.774184 1.402382 7.837751 28 C 9.883830 4.406273 12.200371 2.424425 9.869641 29 C 9.194196 4.956927 11.009033 2.425332 8.787659 30 C 10.053163 5.215041 12.167405 2.801320 9.763579 31 C 11.285917 6.619656 13.438919 4.229597 10.848246 32 H 4.932054 4.210175 4.841774 5.685542 6.023790 33 H 3.200709 3.813825 6.125283 4.665735 3.870579 34 H 2.644134 4.597206 5.107106 6.059871 4.134403 35 H 6.395687 4.867231 5.722400 4.890391 6.516174 36 H 6.130334 5.780772 4.311374 6.390275 6.561045 37 H 6.992463 4.638997 5.928883 5.348579 7.579846 38 H 3.676106 5.656113 5.115235 5.628929 3.138567 39 H 4.673291 7.271881 3.372147 7.420727 4.257633 40 H 5.014878 8.509362 2.162193 9.983297 6.292918 41 H 5.752472 9.428401 2.144692 9.837582 5.504526 42 H 1.081204 6.933275 5.138545 8.219832 3.149161 43 H 7.602241 1.080621 9.816622 2.946993 8.460033 44 H 3.135160 8.472862 6.176518 8.523557 1.081474 45 H 8.938804 2.724629 11.328483 2.165072 9.361549 46 H 7.495343 4.041939 8.879606 2.146510 7.179322 47 H 10.709714 5.065163 13.184789 3.407462 10.753483 48 H 9.557754 5.899373 11.170634 3.408667 8.934096 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137209 8.074162 7.516194 8.389081 33 H 5.701902 5.033242 6.817914 6.267500 7.067011 34 H 7.053725 6.561691 8.284146 7.868249 8.649451 35 H 6.246450 4.652260 7.182034 5.841689 7.013064 36 H 7.700578 6.336394 8.755496 7.577708 8.706261 37 H 6.538999 5.499056 7.627062 6.752688 7.724422 38 H 6.922326 5.333446 7.787602 6.409596 7.568101 39 H 8.795621 7.042508 9.686072 8.119158 9.389355 40 H 11.140725 10.255885 12.380700 11.587558 12.590573 41 H 11.208408 9.504644 12.145450 10.585458 11.866424 42 H 9.152812 8.599456 10.284868 9.794044 10.582070 43 H 2.913959 4.322643 4.250375 5.322037 5.296148 44 H 9.590823 8.255243 10.319924 9.085975 10.091637 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387699 3.255227 0.000000 34 H 10.013989 2.600323 1.779291 0.000000 35 H 8.253212 3.058780 4.263546 4.742528 0.000000 36 H 9.983787 2.497023 4.715377 4.521864 1.776177 37 H 9.030458 2.473889 4.856452 4.871169 1.774211 38 H 8.739391 4.031682 2.596255 3.461022 3.486424 39 H 10.539895 4.317397 4.524859 4.582936 3.537711 40 H 13.949295 4.492491 6.144176 4.647853 6.435122 41 H 13.012452 5.803933 6.595764 6.117200 5.550285 42 H 11.860617 4.892954 3.583636 2.543197 6.828780 43 H 6.630071 5.142330 4.653336 5.377861 5.923685 44 H 11.080664 6.955248 4.765036 5.186626 7.111198 45 H 4.579365 6.841121 5.852319 7.031774 6.730723 46 H 4.595075 5.569002 4.603866 6.095314 3.760423 47 H 2.674790 8.952423 7.677679 9.100746 8.212664 48 H 2.674674 8.044446 6.794554 8.420358 6.039925 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817236 0.000000 39 H 3.164091 4.705037 2.406572 0.000000 40 H 4.929342 6.131874 6.047393 4.950192 0.000000 41 H 4.515273 6.282798 4.761515 2.498849 4.299288 42 H 6.394265 7.166110 4.506688 5.344260 4.655059 43 H 6.816020 5.599290 6.650651 8.332478 9.349277 44 H 7.244548 8.325995 3.662060 4.639137 7.108604 45 H 8.028938 6.785702 7.414515 9.288312 11.167969 46 H 5.482161 4.845406 4.478885 6.044062 9.511403 47 H 9.751552 8.559760 8.797404 10.735310 13.276258 48 H 7.808090 7.139052 6.533304 8.108643 11.938637 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473612 7.597087 0.000000 44 H 5.766187 4.166474 9.281423 0.000000 45 H 11.638161 9.138549 2.245590 10.004441 0.000000 46 H 8.497638 8.098834 4.796303 7.573749 4.297090 47 H 13.190354 11.064195 4.696874 11.209133 2.451697 48 H 10.539218 10.243356 6.345036 9.118994 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760680 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2647076485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3429 3135. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000407 -0.000002945 -0.000001781 2 9 0.000000292 -0.000002240 -0.000000710 3 9 -0.000000115 0.000001188 -0.000000227 4 8 -0.000000206 0.000001366 0.000000562 5 7 -0.000000048 -0.000000963 0.000002689 6 7 0.000000293 -0.000000168 -0.000001208 7 7 -0.000000213 0.000000236 0.000003510 8 7 -0.000000217 -0.000001123 0.000004932 9 7 -0.000000229 0.000002469 -0.000000016 10 6 -0.000000024 0.000000069 0.000000096 11 6 0.000000051 -0.000000391 -0.000001656 12 6 0.000000062 -0.000001288 0.000001220 13 6 -0.000000018 0.000000341 -0.000000039 14 6 0.000000031 0.000001000 -0.000002668 15 6 0.000000299 -0.000000943 -0.000001560 16 6 0.000000124 -0.000000799 -0.000000416 17 6 -0.000000207 0.000001781 0.000000317 18 6 0.000000093 -0.000001044 -0.000001445 19 6 0.000000078 -0.000000560 -0.000000479 20 6 -0.000000227 0.000002103 0.000000239 21 6 0.000000036 -0.000001847 0.000003529 22 6 0.000000416 -0.000002548 -0.000001810 23 6 -0.000000121 0.000000913 -0.000000162 24 6 0.000000065 -0.000000343 -0.000001031 25 6 -0.000000215 0.000000117 0.000004724 26 6 0.000000101 -0.000001151 -0.000001176 27 6 -0.000000108 0.000001217 -0.000000650 28 6 0.000000113 -0.000000424 -0.000000890 29 6 -0.000000184 0.000001943 -0.000000395 30 6 -0.000000041 0.000001146 -0.000000560 31 6 -0.000000328 0.000001822 -0.000000153 32 1 0.000000241 -0.000001301 -0.000001973 33 1 0.000000091 -0.000001413 0.000001335 34 1 0.000000231 -0.000002385 0.000000804 35 1 -0.000000094 0.000001940 -0.000002251 36 1 -0.000000007 0.000001448 -0.000002702 37 1 0.000000139 0.000000677 -0.000003813 38 1 -0.000000250 0.000001401 0.000001681 39 1 -0.000000352 0.000002687 0.000000607 40 1 0.000000214 -0.000001470 -0.000000797 41 1 -0.000000401 0.000003230 0.000000485 42 1 0.000000157 -0.000002905 0.000003137 43 1 0.000000471 -0.000003496 -0.000001843 44 1 -0.000000442 0.000001056 0.000005627 45 1 0.000000363 -0.000002342 -0.000001429 46 1 -0.000000151 0.000001865 -0.000000596 47 1 0.000000182 -0.000001079 -0.000000937 48 1 -0.000000352 0.000003152 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001528 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 0.000000032 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.23D-11 DEPred=-1.68D-11 R=-3.72D+00 Trust test=-3.72D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.82329517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54189 0.45811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -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=-6.752279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699227 2.560515 2 9 0 -3.564197 -1.141105 1.726133 3 9 0 -6.997833 -1.095851 -1.446799 4 8 0 -0.865134 0.299072 -1.248636 5 7 0 -2.138660 2.031016 0.744869 6 7 0 1.551825 -1.018690 0.226087 7 7 0 -1.836881 2.740382 -0.362871 8 7 0 -3.519320 3.728132 0.763251 9 7 0 8.662005 0.908856 -1.677646 10 6 0 -1.555347 -0.206467 -0.134786 11 6 0 -0.883260 -1.559385 0.254238 12 6 0 -1.436206 0.798080 1.034059 13 6 0 -3.029948 -0.451162 -0.476840 14 6 0 -0.800270 -2.502934 -0.946752 15 6 0 0.480484 -1.380410 0.864389 16 6 0 -3.962136 -0.902154 0.458153 17 6 0 -3.507680 -0.230967 -1.770221 18 6 0 2.651603 -0.963641 1.052164 19 6 0 -5.296489 -1.126395 0.164204 20 6 0 -4.838475 -0.442010 -2.116396 21 6 0 -3.143216 2.630384 1.400087 22 6 0 2.402605 -1.301844 2.359319 23 6 0 -5.711756 -0.886716 -1.136770 24 6 0 3.948684 -0.565171 0.487660 25 6 0 -2.694730 3.745793 -0.308773 26 6 0 5.110016 -0.509903 1.272873 27 6 0 4.036690 -0.229441 -0.871095 28 6 0 6.322527 -0.131863 0.722067 29 6 0 5.244327 0.150087 -1.433785 30 6 0 6.396678 0.201014 -0.638255 31 6 0 7.645442 0.591243 -1.211217 32 1 0 -1.524021 -2.012516 1.016886 33 1 0 -0.379388 1.029939 1.189466 34 1 0 -1.852687 0.390297 1.955051 35 1 0 -0.145851 -2.084494 -1.712876 36 1 0 -1.791239 -2.664052 -1.378781 37 1 0 -0.399260 -3.470750 -0.634959 38 1 0 -1.068400 1.252672 -1.303764 39 1 0 -2.801789 0.108781 -2.519684 40 1 0 -5.983365 -1.475434 0.925928 41 1 0 -5.196855 -0.267931 -3.124655 42 1 0 -3.555693 2.243225 2.321484 43 1 0 3.085090 -1.341540 3.196206 44 1 0 -2.716477 4.514496 -1.069172 45 1 0 5.073585 -0.764810 2.326757 46 1 0 3.139861 -0.270672 -1.478703 47 1 0 7.214269 -0.092931 1.338391 48 1 0 5.301280 0.407812 -2.486025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595142 4.267119 6.292462 0.000000 5 N 5.055938 3.613502 6.179990 2.931819 0.000000 6 N 2.560020 5.332804 8.712127 3.122978 4.815550 7 N 5.912226 4.734290 6.521274 2.772881 1.349577 8 N 7.136079 4.963732 6.344698 4.780256 2.187867 9 N 9.345861 12.855663 15.789321 9.556268 11.125744 10 C 3.848777 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363678 2.390151 3.835066 12 C 3.653944 2.961039 6.377565 2.405376 1.448173 13 C 5.008012 2.369501 4.135282 2.417631 2.906574 14 C 3.918404 4.078993 6.374929 2.818967 5.020913 15 C 1.746932 4.142381 7.832483 3.015995 4.302561 16 C 5.222134 1.350269 3.589125 3.734635 3.465654 17 C 6.248922 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254750 9.968646 4.388116 5.657651 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133963 4.646687 21 C 5.937888 3.808893 6.070227 4.200049 1.340778 22 C 1.710430 6.002457 10.143826 5.124294 5.859820 23 C 7.489976 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636026 11.128791 5.189844 6.622847 25 C 7.053751 5.364568 6.576725 4.013807 2.088021 26 C 4.698073 8.708951 12.423364 6.535661 7.699244 27 C 4.973001 8.083948 11.083447 4.944667 6.771702 28 C 6.072589 9.988696 13.530161 7.465377 8.733284 29 C 6.289888 9.446818 12.305406 6.114081 7.924199 30 C 6.761257 10.325243 13.481414 7.288078 8.838208 31 C 8.185533 11.716871 14.742025 8.515672 10.081065 32 H 2.767223 2.329100 6.072284 3.303053 4.099015 33 H 3.256736 3.891588 7.434561 2.591227 2.072404 34 H 3.393061 2.308000 6.344584 3.353684 2.058709 35 H 4.383490 4.939823 6.928049 2.532642 5.191264 36 H 4.786740 3.886288 5.438061 3.107203 5.164712 37 H 3.830520 4.584629 7.059773 3.847752 5.932863 38 H 5.192038 4.597766 6.379200 0.976581 2.438887 39 H 6.457629 4.491152 4.495443 2.324308 3.846041 40 H 6.933698 2.569917 2.608268 5.837284 5.206700 41 H 8.351586 5.192123 2.596954 4.754445 5.441593 42 H 5.843740 3.436307 6.098992 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168671 6.683618 44 H 7.988097 6.365390 7.067433 4.607546 3.129264 45 H 4.428418 8.666812 12.651816 7.013106 7.895282 46 H 4.905284 7.481512 10.171272 4.051854 6.172910 47 H 6.770907 10.836251 14.517127 8.492533 9.609406 48 H 7.114107 9.936705 12.434194 6.290279 8.272011 6 7 8 9 10 6 N 0.000000 7 N 5.095177 0.000000 8 N 6.966877 2.252643 0.000000 9 N 7.608830 10.738236 12.739347 0.000000 10 C 3.231788 2.969041 4.488288 10.393202 0.000000 11 C 2.494550 4.447271 5.930071 10.046714 1.559945 12 C 3.589123 2.425797 3.605261 10.456552 1.545803 13 C 4.669993 3.409157 4.386776 11.831878 1.533403 14 C 3.018423 5.376601 7.010244 10.085096 2.550135 15 C 1.298477 4.884391 6.488903 8.867917 2.553645 16 C 5.520072 4.296377 4.661407 12.930983 2.574527 17 C 5.495847 3.687970 4.700328 12.223297 2.546930 18 C 1.376571 5.989040 7.757351 6.861708 4.436281 19 C 6.849440 5.215234 5.204193 14.225829 3.864169 20 C 6.830499 4.712965 5.236661 13.574988 3.842030 21 C 6.061141 2.196960 1.323656 12.320687 3.595120 22 C 2.314018 6.459346 7.932042 7.769451 4.804768 23 C 7.391508 5.363713 5.451026 14.495572 4.329254 24 C 2.453372 6.717354 8.618555 5.392281 5.550718 25 C 6.404654 1.322755 1.352588 11.785476 4.116895 26 C 3.743708 7.842155 9.627362 4.830638 6.819138 27 C 2.828653 6.601286 8.684858 4.831126 5.640351 28 C 4.877711 8.717960 10.571812 3.509255 7.924687 29 C 4.213762 7.615773 9.717556 3.509376 6.931818 30 C 5.070243 8.620656 10.617523 2.590961 7.978360 31 C 6.464511 9.759761 11.763950 1.162684 9.297826 32 H 3.327744 4.958997 6.082811 10.933894 2.142228 33 H 2.975662 2.731236 4.161860 9.485872 2.159913 34 H 4.070045 3.300896 3.916529 11.136612 2.193617 35 H 2.788838 5.287866 7.162271 9.302673 2.829140 36 H 4.056955 5.499278 6.959495 11.051031 2.764578 37 H 3.249727 6.381140 7.969546 10.118037 3.498893 38 H 3.790133 1.920709 4.050612 9.743653 1.932024 39 H 5.269194 3.536695 4.938847 11.522487 2.709380 40 H 7.581390 6.052060 5.759781 15.064869 4.726809 41 H 7.572040 5.288367 5.822238 13.983800 4.712078 42 H 6.412295 3.226026 2.152757 12.924617 4.004452 43 H 3.358086 7.318123 8.674046 7.740845 5.823878 44 H 7.107197 2.102387 2.149581 11.951599 4.950636 45 H 4.108535 8.202134 9.821868 5.631443 7.093213 46 H 2.446977 5.922793 8.084644 5.650216 4.884180 47 H 5.844444 9.635625 11.407946 3.492276 8.893217 48 H 4.842404 7.803974 9.969218 3.492706 7.274545 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451311 5.905972 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831673 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609932 6.111301 5.431818 22 C 3.910831 4.571921 6.187090 4.757218 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526270 24 C 4.938687 5.581581 7.045890 5.325882 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142984 26 C 6.169148 6.679886 8.326101 6.620452 4.728341 27 C 5.219294 5.885406 7.081099 5.345154 4.121072 28 C 7.360710 7.820491 9.434411 7.690330 5.975667 29 C 6.581720 7.151201 8.351100 6.619129 5.506199 30 C 7.542747 8.031637 9.450537 7.694320 6.305568 31 C 8.916923 9.357370 10.751273 8.998551 7.715710 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125482 35 H 2.165421 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746072 39 H 3.762736 3.868985 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605993 6.464840 41 H 5.629554 5.707343 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920044 6.387468 5.616457 43 H 4.944738 5.449309 7.188722 5.797324 3.496120 44 H 6.481060 4.458074 5.010677 7.275380 6.979194 45 H 6.356939 6.818436 8.580546 6.945438 4.859430 46 H 4.566110 5.328845 6.253227 4.559670 3.714012 47 H 8.300352 8.701565 10.409965 8.675414 6.872128 48 H 7.044675 7.611637 8.613015 6.933305 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814648 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286142 6.827737 4.503041 4.967812 22 C 6.654631 7.289125 1.372965 8.007831 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918049 7.797889 1.469647 9.267838 9.165721 25 C 4.878309 4.314086 7.253563 5.543561 5.039924 26 C 9.117103 9.143462 2.509659 10.483537 10.510197 27 C 8.136379 7.597759 2.481218 9.433165 8.964626 28 C 10.316845 10.141710 3.778426 11.674838 11.520462 29 C 9.457569 8.766756 3.760659 10.737401 10.123213 30 C 10.474928 9.978189 4.270776 11.795597 11.350200 31 C 11.821713 11.197350 5.699034 13.127667 12.559266 32 H 2.736693 3.857043 4.305487 3.967844 4.823852 33 H 4.135685 4.487298 3.630443 5.466153 5.742719 34 H 2.891523 4.123424 4.789256 4.167405 5.117065 35 H 4.547013 3.839367 4.089928 5.565110 4.988116 36 H 3.345356 3.003214 5.342259 4.126980 3.842811 37 H 4.526220 4.631121 4.294153 5.487942 5.574456 38 H 4.015138 2.892897 4.929591 5.068691 4.212575 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781839 7.101105 4.363321 5.343294 43 H 7.573202 8.328468 2.219827 8.915728 9.582056 44 H 5.764069 4.861779 7.957785 6.324345 5.492404 45 H 9.227935 9.524091 2.744106 10.599331 10.867141 46 H 7.388405 6.654048 2.669062 8.637326 8.005614 47 H 11.240181 11.164349 4.653814 12.608165 12.542968 48 H 9.807909 8.861049 4.628224 11.031329 10.182017 21 22 23 24 25 21 C 0.000000 22 C 6.865762 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831931 2.536958 9.801340 0.000000 25 C 2.089372 7.653768 5.590006 7.959501 0.000000 26 C 8.831389 3.022848 11.093201 1.402964 9.029208 27 C 8.055304 3.775693 9.774190 1.402382 7.837774 28 C 9.883826 4.406273 12.200371 2.424425 9.869638 29 C 9.194215 4.956927 11.009039 2.425332 8.787683 30 C 10.053171 5.215041 12.167409 2.801321 9.763590 31 C 11.285928 6.619656 13.438923 4.229598 10.848260 32 H 4.932054 4.210175 4.841774 5.685542 6.023790 33 H 3.200708 3.813824 6.125283 4.665738 3.870579 34 H 2.644134 4.597204 5.107106 6.059873 4.134403 35 H 6.395687 4.867231 5.722400 4.890391 6.516175 36 H 6.130334 5.780772 4.311374 6.390275 6.561045 37 H 6.992463 4.638998 5.928883 5.348577 7.579846 38 H 3.676106 5.656112 5.115234 5.628933 3.138567 39 H 4.673292 7.271881 3.372147 7.420729 4.257633 40 H 5.014878 8.509361 2.162193 9.983298 6.292917 41 H 5.752473 9.428401 2.144692 9.837584 5.504526 42 H 1.081204 6.933273 5.138546 8.219835 3.149161 43 H 7.602239 1.080621 9.816621 2.946992 8.460032 44 H 3.135160 8.472861 6.176517 8.523563 1.081474 45 H 8.938785 2.724628 11.328479 2.165072 9.361531 46 H 7.495373 4.041939 8.879614 2.146510 7.179357 47 H 10.709704 5.065163 13.184788 3.407462 10.753474 48 H 9.557783 5.899373 11.170642 3.408667 8.934132 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137209 8.074162 7.516194 8.389081 33 H 5.701897 5.033258 6.817911 6.267516 7.067018 34 H 7.053719 6.561702 8.284143 7.868261 8.649456 35 H 6.246453 4.652254 7.182036 5.841684 7.013063 36 H 7.700581 6.336389 8.755498 7.577703 8.706260 37 H 6.539003 5.499045 7.627065 6.752678 7.724418 38 H 6.922323 5.333461 7.787601 6.409612 7.568109 39 H 8.795619 7.042516 9.686073 8.119167 9.389359 40 H 11.140723 10.255890 12.380699 11.587563 12.590575 41 H 11.208408 9.504650 12.145450 10.585465 11.866428 42 H 9.152804 8.599472 10.284864 9.794061 10.582078 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590816 8.255267 10.319922 9.086001 10.091650 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387707 3.255227 0.000000 34 H 10.013995 2.600324 1.779291 0.000000 35 H 8.253211 3.058780 4.263546 4.742528 0.000000 36 H 9.983785 2.497023 4.715377 4.521864 1.776177 37 H 9.030454 2.473889 4.856452 4.871169 1.774211 38 H 8.739400 4.031682 2.596255 3.461022 3.486424 39 H 10.539900 4.317397 4.524859 4.582936 3.537711 40 H 13.949298 4.492491 6.144176 4.647854 6.435122 41 H 13.012457 5.803933 6.595764 6.117200 5.550285 42 H 11.860627 4.892954 3.583636 2.543196 6.828780 43 H 6.630070 5.142330 4.653335 5.377859 5.923686 44 H 11.080680 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841121 5.852304 7.031762 6.730729 46 H 4.595075 5.569001 4.603892 6.095332 3.760411 47 H 2.674790 8.952423 7.677671 9.100740 8.212668 48 H 2.674674 8.044446 6.794576 8.420375 6.039917 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164091 4.705037 2.406571 0.000000 40 H 4.929342 6.131874 6.047393 4.950192 0.000000 41 H 4.515273 6.282798 4.761515 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344261 4.655060 43 H 6.816020 5.599291 6.650650 8.332477 9.349276 44 H 7.244548 8.325995 3.662060 4.639136 7.108603 45 H 8.028943 6.785713 7.414505 9.288308 11.167965 46 H 5.482152 4.845388 4.478911 6.044074 9.511411 47 H 9.751556 8.559766 8.797399 10.735308 13.276256 48 H 7.808083 7.139037 6.533327 8.108655 11.938645 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473612 7.597084 0.000000 44 H 5.766186 4.166474 9.281422 0.000000 45 H 11.638158 9.138531 2.245589 10.004422 0.000000 46 H 8.497647 8.098860 4.796304 7.573786 4.297090 47 H 13.190353 11.064185 4.696873 11.209124 2.451697 48 H 10.539228 10.243382 6.345036 9.119033 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760682 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2645108585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1444 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000448 -0.000002904 -0.000001958 2 9 0.000000297 -0.000002229 -0.000000727 3 9 -0.000000125 0.000001190 -0.000000229 4 8 -0.000000181 0.000001354 0.000000562 5 7 -0.000000045 -0.000001022 0.000002739 6 7 0.000000071 -0.000000178 -0.000001286 7 7 -0.000000231 0.000000290 0.000003493 8 7 -0.000000148 -0.000001130 0.000004863 9 7 -0.000000241 0.000002469 -0.000000007 10 6 -0.000000014 0.000000035 0.000000096 11 6 0.000000135 -0.000000363 -0.000001573 12 6 0.000000092 -0.000001317 0.000001212 13 6 -0.000000033 0.000000327 -0.000000021 14 6 0.000000035 0.000001021 -0.000002660 15 6 0.000000188 -0.000000987 -0.000001528 16 6 0.000000115 -0.000000801 -0.000000406 17 6 -0.000000220 0.000001786 0.000000307 18 6 0.000000196 -0.000001072 -0.000001331 19 6 0.000000085 -0.000000551 -0.000000484 20 6 -0.000000249 0.000002097 0.000000235 21 6 0.000000016 -0.000001821 0.000003517 22 6 0.000000387 -0.000002571 -0.000001673 23 6 -0.000000101 0.000000910 -0.000000156 24 6 0.000000096 -0.000000325 -0.000001061 25 6 -0.000000274 0.000000160 0.000004741 26 6 0.000000251 -0.000001150 -0.000001131 27 6 -0.000000078 0.000001255 -0.000000728 28 6 0.000000120 -0.000000405 -0.000001013 29 6 -0.000000083 0.000001969 -0.000000340 30 6 -0.000000025 0.000001146 -0.000000535 31 6 -0.000000447 0.000001784 -0.000000107 32 1 0.000000258 -0.000001285 -0.000001995 33 1 0.000000084 -0.000001410 0.000001340 34 1 0.000000230 -0.000002379 0.000000796 35 1 -0.000000098 0.000001930 -0.000002261 36 1 -0.000000013 0.000001444 -0.000002711 37 1 0.000000136 0.000000680 -0.000003819 38 1 -0.000000254 0.000001404 0.000001685 39 1 -0.000000344 0.000002688 0.000000602 40 1 0.000000213 -0.000001468 -0.000000796 41 1 -0.000000398 0.000003228 0.000000483 42 1 0.000000155 -0.000002915 0.000003153 43 1 0.000000511 -0.000003487 -0.000001830 44 1 -0.000000436 0.000001036 0.000005640 45 1 0.000000342 -0.000002374 -0.000001429 46 1 -0.000000201 0.000001879 -0.000000621 47 1 0.000000153 -0.000001106 -0.000000945 48 1 -0.000000378 0.000003169 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001529 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 0.000000020 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= -4.37D-11 DEPred=-6.75D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.22281796D-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: 0.77764 0.22236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 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1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 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1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08570 0.00000 -0.00000 0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 -0.00000 0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 -0.00000 -0.00000 2.09462 A83 2.09579 -0.00000 -0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A85 3.14165 0.00000 -0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04303 0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00816 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D24 0.00519 0.00000 0.00000 -0.00000 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0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D90 0.01762 0.00000 0.00000 0.00000 0.00000 0.01762 D91 0.01583 0.00000 0.00000 0.00000 0.00000 0.01583 D92 -3.12558 0.00000 0.00000 0.00000 0.00000 -3.12558 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 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-3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.868752D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699222 2.560517 2 9 0 -3.564198 -1.141107 1.726132 3 9 0 -6.997832 -1.095853 -1.446801 4 8 0 -0.865133 0.299073 -1.248635 5 7 0 -2.138661 2.031016 0.744869 6 7 0 1.551825 -1.018690 0.226087 7 7 0 -1.836881 2.740383 -0.362870 8 7 0 -3.519323 3.728131 0.763250 9 7 0 8.662005 0.908852 -1.677648 10 6 0 -1.555347 -0.206467 -0.134784 11 6 0 -0.883259 -1.559384 0.254240 12 6 0 -1.436207 0.798081 1.034061 13 6 0 -3.029948 -0.451162 -0.476840 14 6 0 -0.800269 -2.502933 -0.946751 15 6 0 0.480484 -1.380409 0.864390 16 6 0 -3.962136 -0.902155 0.458152 17 6 0 -3.507679 -0.230967 -1.770221 18 6 0 2.651603 -0.963639 1.052165 19 6 0 -5.296489 -1.126397 0.164202 20 6 0 -4.838474 -0.442010 -2.116397 21 6 0 -3.143220 2.630383 1.400086 22 6 0 2.402605 -1.301840 2.359320 23 6 0 -5.711755 -0.886718 -1.136772 24 6 0 3.948684 -0.565171 0.487660 25 6 0 -2.694731 3.745793 -0.308772 26 6 0 5.110018 -0.509907 1.272872 27 6 0 4.036689 -0.229438 -0.871095 28 6 0 6.322529 -0.131868 0.722065 29 6 0 5.244327 0.150089 -1.433786 30 6 0 6.396678 0.201012 -0.638257 31 6 0 7.645442 0.591240 -1.211219 32 1 0 -1.524021 -2.012515 1.016887 33 1 0 -0.379389 1.029940 1.189468 34 1 0 -1.852689 0.390297 1.955052 35 1 0 -0.145851 -2.084494 -1.712875 36 1 0 -1.791238 -2.664051 -1.378779 37 1 0 -0.399259 -3.470749 -0.634958 38 1 0 -1.068400 1.252673 -1.303762 39 1 0 -2.801788 0.108782 -2.519684 40 1 0 -5.983365 -1.475436 0.925925 41 1 0 -5.196854 -0.267931 -3.124656 42 1 0 -3.555698 2.243224 2.321482 43 1 0 3.085091 -1.341534 3.196207 44 1 0 -2.716477 4.514497 -1.069172 45 1 0 5.073587 -0.764816 2.326755 46 1 0 3.139859 -0.270666 -1.478701 47 1 0 7.214271 -0.092939 1.338387 48 1 0 5.301279 0.407816 -2.486025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430604 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595141 4.267119 6.292462 0.000000 5 N 5.055936 3.613502 6.179990 2.931819 0.000000 6 N 2.560020 5.332805 8.712127 3.122978 4.815551 7 N 5.912224 4.734291 6.521275 2.772881 1.349577 8 N 7.136078 4.963732 6.344697 4.780256 2.187867 9 N 9.345861 12.855664 15.789320 9.556267 11.125747 10 C 3.848776 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653942 2.961039 6.377564 2.405376 1.448173 13 C 5.008012 2.369501 4.135282 2.417631 2.906574 14 C 3.918405 4.078992 6.374929 2.818968 5.020913 15 C 1.746932 4.142381 7.832483 3.015994 4.302561 16 C 5.222134 1.350269 3.589125 3.734635 3.465654 17 C 6.248921 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254751 9.968647 4.388115 5.657652 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133963 4.646686 21 C 5.937887 3.808893 6.070226 4.200049 1.340778 22 C 1.710430 6.002458 10.143826 5.124292 5.859820 23 C 7.489976 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636028 11.128791 5.189843 6.622849 25 C 7.053748 5.364569 6.576726 4.013807 2.088021 26 C 4.698073 8.708954 12.423364 6.535661 7.699248 27 C 4.973001 8.083948 11.083446 4.944666 6.771702 28 C 6.072589 9.988698 13.530161 7.465377 8.733288 29 C 6.289888 9.446818 12.305405 6.114080 7.924199 30 C 6.761257 10.325244 13.481413 7.288078 8.838211 31 C 8.185533 11.716872 14.742024 8.515671 10.081068 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256733 3.891588 7.434561 2.591227 2.072404 34 H 3.393060 2.308000 6.344584 3.353684 2.058709 35 H 4.383491 4.939822 6.928048 2.532642 5.191264 36 H 4.786741 3.886287 5.438060 3.107203 5.164712 37 H 3.830522 4.584628 7.059773 3.847752 5.932863 38 H 5.192036 4.597766 6.379201 0.976581 2.438887 39 H 6.457628 4.491152 4.495443 2.324308 3.846040 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351586 5.192123 2.596954 4.754445 5.441592 42 H 5.843739 3.436307 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168669 6.683617 44 H 7.988094 6.365391 7.067434 4.607546 3.129264 45 H 4.428418 8.666815 12.651817 7.013107 7.895288 46 H 4.905283 7.481511 10.171270 4.051851 6.172907 47 H 6.770907 10.836254 14.517127 8.492534 9.609412 48 H 7.114107 9.936705 12.434192 6.290278 8.272011 6 7 8 9 10 6 N 0.000000 7 N 5.095177 0.000000 8 N 6.966879 2.252643 0.000000 9 N 7.608829 10.738238 12.739351 0.000000 10 C 3.231788 2.969041 4.488288 10.393202 0.000000 11 C 2.494550 4.447271 5.930071 10.046713 1.559945 12 C 3.589125 2.425797 3.605261 10.456554 1.545803 13 C 4.669993 3.409158 4.386776 11.831878 1.533403 14 C 3.018422 5.376602 7.010244 10.085094 2.550135 15 C 1.298477 4.884391 6.488904 8.867917 2.553645 16 C 5.520073 4.296378 4.661407 12.930983 2.574527 17 C 5.495847 3.687970 4.700327 12.223296 2.546930 18 C 1.376571 5.989040 7.757352 6.861708 4.436281 19 C 6.849440 5.215235 5.204193 14.225828 3.864169 20 C 6.830499 4.712965 5.236659 13.574987 3.842030 21 C 6.061143 2.196960 1.323656 12.320692 3.595119 22 C 2.314018 6.459344 7.932042 7.769450 4.804767 23 C 7.391508 5.363714 5.451025 14.495571 4.329254 24 C 2.453372 6.717355 8.618557 5.392281 5.550718 25 C 6.404655 1.322755 1.352588 11.785478 4.116895 26 C 3.743708 7.842158 9.627367 4.830638 6.819139 27 C 2.828653 6.601285 8.684858 4.831126 5.640350 28 C 4.877711 8.717963 10.571818 3.509255 7.924688 29 C 4.213762 7.615772 9.717556 3.509376 6.931818 30 C 5.070243 8.620658 10.617526 2.590961 7.978360 31 C 6.464510 9.759763 11.763953 1.162684 9.297826 32 H 3.327744 4.958997 6.082810 10.933893 2.142228 33 H 2.975664 2.731236 4.161860 9.485875 2.159913 34 H 4.070047 3.300896 3.916529 11.136615 2.193617 35 H 2.788838 5.287866 7.162270 9.302671 2.829140 36 H 4.056955 5.499279 6.959495 11.051029 2.764578 37 H 3.249726 6.381140 7.969546 10.118034 3.498893 38 H 3.790133 1.920709 4.050611 9.743653 1.932024 39 H 5.269193 3.536695 4.938845 11.522486 2.709380 40 H 7.581390 6.052061 5.759781 15.064869 4.726809 41 H 7.572040 5.288368 5.822236 13.983798 4.712078 42 H 6.412297 3.226026 2.152757 12.924622 4.004452 43 H 3.358086 7.318120 8.674045 7.740845 5.823877 44 H 7.107198 2.102387 2.149581 11.951602 4.950636 45 H 4.108535 8.202138 9.821875 5.631443 7.093215 46 H 2.446977 5.922790 8.084641 5.650216 4.884178 47 H 5.844444 9.635629 11.407953 3.492276 8.893218 48 H 4.842404 7.803972 9.969217 3.492705 7.274544 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812302 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672444 4.451312 5.905972 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824792 20 C 4.744699 4.799857 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431819 22 C 3.910831 4.571921 6.187090 4.757219 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526270 24 C 4.938686 5.581583 7.045890 5.325881 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679889 8.326102 6.620451 4.728341 27 C 5.219294 5.885406 7.081098 5.345154 4.121072 28 C 7.360710 7.820494 9.434412 7.690328 5.975667 29 C 6.581720 7.151202 8.351099 6.619128 5.506199 30 C 7.542747 8.031639 9.450537 7.694318 6.305568 31 C 8.916922 9.357373 10.751273 8.998549 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125483 35 H 2.165421 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782054 3.746071 39 H 3.762736 3.868984 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605992 6.464840 41 H 5.629554 5.707343 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616458 43 H 4.944738 5.449309 7.188722 5.797324 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818440 8.580548 6.945436 4.859430 46 H 4.566110 5.328844 6.253225 4.559671 3.714011 47 H 8.300351 8.701569 10.409966 8.675412 6.872127 48 H 7.044674 7.611637 8.613013 6.933304 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286141 6.827739 4.503041 4.967810 22 C 6.654631 7.289124 1.372965 8.007832 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918049 7.797889 1.469647 9.267838 9.165721 25 C 4.878310 4.314086 7.253564 5.543562 5.039924 26 C 9.117105 9.143463 2.509659 10.483539 10.510197 27 C 8.136378 7.597757 2.481218 9.433164 8.964624 28 C 10.316846 10.141710 3.778426 11.674839 11.520462 29 C 9.457568 8.766755 3.760659 10.737400 10.123211 30 C 10.474928 9.978188 4.270776 11.795597 11.350199 31 C 11.821713 11.197349 5.699034 13.127667 12.559265 32 H 2.736693 3.857044 4.305487 3.967845 4.823853 33 H 4.135685 4.487298 3.630445 5.466153 5.742719 34 H 2.891523 4.123424 4.789258 4.167405 5.117064 35 H 4.547012 3.839367 4.089928 5.565109 4.988116 36 H 3.345354 3.003214 5.342259 4.126979 3.842811 37 H 4.526219 4.631121 4.294152 5.487941 5.574456 38 H 4.015138 2.892897 4.929590 5.068691 4.212575 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678396 4.781837 7.101107 4.363319 5.343292 43 H 7.573203 8.328468 2.219827 8.915728 9.582055 44 H 5.764070 4.861779 7.957785 6.324346 5.492404 45 H 9.227937 9.524092 2.744106 10.599333 10.867141 46 H 7.388404 6.654045 2.669062 8.637324 8.005612 47 H 11.240183 11.164350 4.653814 12.608166 12.542968 48 H 9.807908 8.861046 4.628224 11.031327 10.182014 21 22 23 24 25 21 C 0.000000 22 C 6.865762 0.000000 23 C 5.040141 8.845215 0.000000 24 C 7.831934 2.536958 9.801339 0.000000 25 C 2.089372 7.653767 5.590006 7.959502 0.000000 26 C 8.831395 3.022848 11.093202 1.402964 9.029212 27 C 8.055304 3.775693 9.774188 1.402382 7.837773 28 C 9.883832 4.406273 12.200371 2.424425 9.869643 29 C 9.194217 4.956927 11.009037 2.425332 8.787683 30 C 10.053175 5.215041 12.167408 2.801321 9.763593 31 C 11.285932 6.619656 13.438922 4.229597 10.848262 32 H 4.932053 4.210175 4.841775 5.685542 6.023790 33 H 3.200709 3.813823 6.125283 4.665741 3.870579 34 H 2.644134 4.597204 5.107106 6.059876 4.134403 35 H 6.395687 4.867232 5.722399 4.890390 6.516175 36 H 6.130333 5.780772 4.311373 6.390274 6.561045 37 H 6.992463 4.638998 5.928883 5.348576 7.579846 38 H 3.676106 5.656110 5.115235 5.628933 3.138567 39 H 4.673290 7.271880 3.372147 7.420728 4.257632 40 H 5.014878 8.509362 2.162193 9.983299 6.292918 41 H 5.752471 9.428400 2.144692 9.837583 5.504525 42 H 1.081204 6.933274 5.138544 8.219838 3.149161 43 H 7.602238 1.080621 9.816621 2.946993 8.460030 44 H 3.135160 8.472859 6.176518 8.523563 1.081474 45 H 8.938792 2.724628 11.328481 2.165072 9.361536 46 H 7.495371 4.041939 8.879612 2.146510 7.179353 47 H 10.709711 5.065163 13.184788 3.407462 10.753479 48 H 9.557783 5.899373 11.170640 3.408667 8.934130 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806895 6.137209 8.074162 7.516194 8.389080 33 H 5.701901 5.033259 6.817915 6.267518 7.067021 34 H 7.053724 6.561703 8.284147 7.868262 8.649459 35 H 6.246452 4.652254 7.182034 5.841683 7.013061 36 H 7.700579 6.336389 8.755496 7.577703 8.706258 37 H 6.539001 5.499045 7.627062 6.752677 7.724416 38 H 6.922324 5.333459 7.787602 6.409611 7.568109 39 H 8.795619 7.042514 9.686072 8.119165 9.389358 40 H 11.140725 10.255890 12.380701 11.587563 12.590576 41 H 11.208407 9.504648 12.145450 10.585463 11.866426 42 H 9.152810 8.599474 10.284870 9.794064 10.582083 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590820 8.255266 10.319926 9.086000 10.091652 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387710 3.255226 0.000000 34 H 10.013998 2.600323 1.779291 0.000000 35 H 8.253209 3.058780 4.263547 4.742528 0.000000 36 H 9.983784 2.497023 4.715378 4.521864 1.776177 37 H 9.030451 2.473889 4.856452 4.871169 1.774211 38 H 8.739399 4.031682 2.596255 3.461022 3.486424 39 H 10.539899 4.317398 4.524859 4.582936 3.537711 40 H 13.949298 4.492491 6.144176 4.647854 6.435121 41 H 13.012455 5.803934 6.595763 6.117200 5.550284 42 H 11.860631 4.892953 3.583637 2.543197 6.828780 43 H 6.630070 5.142330 4.653334 5.377859 5.923686 44 H 11.080682 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841121 5.852309 7.031767 6.730727 46 H 4.595074 5.569001 4.603891 6.095332 3.760412 47 H 2.674790 8.952423 7.677676 9.100745 8.212666 48 H 2.674673 8.044446 6.794577 8.420375 6.039916 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164092 4.705038 2.406572 0.000000 40 H 4.929340 6.131873 6.047393 4.950192 0.000000 41 H 4.515273 6.282798 4.761515 2.498849 4.299288 42 H 6.394264 7.166110 4.506688 5.344259 4.655059 43 H 6.816021 5.599292 6.650648 8.332476 9.349277 44 H 7.244548 8.325995 3.662060 4.639136 7.108605 45 H 8.028942 6.785710 7.414507 9.288308 11.167967 46 H 5.482153 4.845389 4.478907 6.044071 9.511410 47 H 9.751554 8.559762 8.797401 10.735308 13.276257 48 H 7.808083 7.139037 6.533325 8.108652 11.938644 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473611 7.597085 0.000000 44 H 5.766186 4.166474 9.281419 0.000000 45 H 11.638158 9.138539 2.245589 10.004427 0.000000 46 H 8.497644 8.098859 4.796304 7.573782 4.297090 47 H 13.190352 11.064193 4.696873 11.209129 2.451697 48 H 10.539225 10.243382 6.345036 9.119030 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760682 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2645304862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1307 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000467 -0.000002896 -0.000002031 2 9 0.000000301 -0.000002228 -0.000000729 3 9 -0.000000124 0.000001189 -0.000000227 4 8 -0.000000195 0.000001353 0.000000564 5 7 -0.000000047 -0.000001019 0.000002738 6 7 -0.000000033 -0.000000179 -0.000001318 7 7 -0.000000225 0.000000267 0.000003463 8 7 -0.000000131 -0.000001137 0.000004865 9 7 -0.000000234 0.000002483 -0.000000006 10 6 0.000000000 0.000000013 0.000000091 11 6 0.000000160 -0.000000359 -0.000001533 12 6 0.000000098 -0.000001327 0.000001213 13 6 -0.000000042 0.000000335 -0.000000013 14 6 0.000000033 0.000001012 -0.000002647 15 6 0.000000142 -0.000001003 -0.000001502 16 6 0.000000123 -0.000000794 -0.000000422 17 6 -0.000000214 0.000001779 0.000000317 18 6 0.000000250 -0.000001061 -0.000001266 19 6 0.000000088 -0.000000548 -0.000000483 20 6 -0.000000248 0.000002096 0.000000231 21 6 0.000000010 -0.000001792 0.000003535 22 6 0.000000350 -0.000002608 -0.000001625 23 6 -0.000000106 0.000000914 -0.000000152 24 6 0.000000098 -0.000000323 -0.000001081 25 6 -0.000000301 0.000000170 0.000004763 26 6 0.000000325 -0.000001127 -0.000001091 27 6 -0.000000066 0.000001257 -0.000000808 28 6 0.000000125 -0.000000373 -0.000001094 29 6 0.000000000 0.000001960 -0.000000296 30 6 0.000000002 0.000001154 -0.000000548 31 6 -0.000000528 0.000001749 -0.000000073 32 1 0.000000269 -0.000001278 -0.000002014 33 1 0.000000075 -0.000001403 0.000001338 34 1 0.000000231 -0.000002372 0.000000792 35 1 -0.000000096 0.000001930 -0.000002267 36 1 -0.000000010 0.000001443 -0.000002713 37 1 0.000000134 0.000000684 -0.000003825 38 1 -0.000000256 0.000001410 0.000001682 39 1 -0.000000345 0.000002686 0.000000599 40 1 0.000000214 -0.000001466 -0.000000795 41 1 -0.000000400 0.000003228 0.000000482 42 1 0.000000165 -0.000002910 0.000003145 43 1 0.000000524 -0.000003488 -0.000001833 44 1 -0.000000434 0.000001027 0.000005642 45 1 0.000000325 -0.000002355 -0.000001414 46 1 -0.000000212 0.000001854 -0.000000620 47 1 0.000000128 -0.000001086 -0.000000934 48 1 -0.000000390 0.000003142 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.84710944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24156 0.75844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 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0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08570 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 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3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.529496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699229 2.560515 2 9 0 -3.564197 -1.141104 1.726134 3 9 0 -6.997834 -1.095849 -1.446797 4 8 0 -0.865134 0.299070 -1.248637 5 7 0 -2.138658 2.031016 0.744867 6 7 0 1.551824 -1.018691 0.226087 7 7 0 -1.836879 2.740381 -0.362873 8 7 0 -3.519317 3.728133 0.763249 9 7 0 8.662003 0.908861 -1.677644 10 6 0 -1.555347 -0.206468 -0.134786 11 6 0 -0.883260 -1.559386 0.254238 12 6 0 -1.436205 0.798080 1.034058 13 6 0 -3.029948 -0.451162 -0.476840 14 6 0 -0.800270 -2.502935 -0.946752 15 6 0 0.480484 -1.380412 0.864389 16 6 0 -3.962136 -0.902153 0.458154 17 6 0 -3.507680 -0.230968 -1.770221 18 6 0 2.651602 -0.963642 1.052165 19 6 0 -5.296489 -1.126394 0.164205 20 6 0 -4.838476 -0.442010 -2.116395 21 6 0 -3.143214 2.630385 1.400086 22 6 0 2.402605 -1.301847 2.359319 23 6 0 -5.711756 -0.886715 -1.136769 24 6 0 3.948683 -0.565171 0.487660 25 6 0 -2.694727 3.745792 -0.308774 26 6 0 5.110016 -0.509904 1.272873 27 6 0 4.036689 -0.229439 -0.871095 28 6 0 6.322527 -0.131863 0.722067 29 6 0 5.244326 0.150090 -1.433784 30 6 0 6.396676 0.201016 -0.638254 31 6 0 7.645440 0.591246 -1.211216 32 1 0 -1.524022 -2.012516 1.016886 33 1 0 -0.379386 1.029938 1.189464 34 1 0 -1.852686 0.390297 1.955051 35 1 0 -0.145852 -2.084496 -1.712876 36 1 0 -1.791239 -2.664053 -1.378781 37 1 0 -0.399261 -3.470752 -0.634959 38 1 0 -1.068400 1.252671 -1.303765 39 1 0 -2.801789 0.108780 -2.519684 40 1 0 -5.983365 -1.475431 0.925929 41 1 0 -5.196856 -0.267932 -3.124654 42 1 0 -3.555691 2.243227 2.321483 43 1 0 3.085090 -1.341543 3.196206 44 1 0 -2.716475 4.514496 -1.069175 45 1 0 5.073585 -0.764812 2.326756 46 1 0 3.139859 -0.270669 -1.478702 47 1 0 7.214268 -0.092932 1.338390 48 1 0 5.301278 0.407817 -2.486024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595143 4.267119 6.292462 0.000000 5 N 5.055939 3.613501 6.179990 2.931819 0.000000 6 N 2.560020 5.332804 8.712127 3.122978 4.815548 7 N 5.912228 4.734290 6.521274 2.772881 1.349577 8 N 7.136080 4.963732 6.344698 4.780256 2.187867 9 N 9.345861 12.855661 15.789320 9.556266 11.125739 10 C 3.848778 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653945 2.961039 6.377565 2.405376 1.448173 13 C 5.008012 2.369501 4.135282 2.417631 2.906574 14 C 3.918404 4.078994 6.374930 2.818967 5.020913 15 C 1.746932 4.142380 7.832483 3.015995 4.302561 16 C 5.222134 1.350269 3.589125 3.734635 3.465654 17 C 6.248922 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254749 9.968646 4.388116 5.657650 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133963 4.646687 21 C 5.937889 3.808893 6.070227 4.200049 1.340778 22 C 1.710430 6.002457 10.143826 5.124294 5.859820 23 C 7.489976 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636026 11.128791 5.189843 6.622845 25 C 7.053752 5.364567 6.576725 4.013807 2.088021 26 C 4.698073 8.708951 12.423364 6.535661 7.699243 27 C 4.973001 8.083946 11.083447 4.944666 6.771698 28 C 6.072589 9.988695 13.530161 7.465376 8.733282 29 C 6.289888 9.446816 12.305406 6.114080 7.924194 30 C 6.761257 10.325242 13.481414 7.288077 8.838204 31 C 8.185532 11.716869 14.742024 8.515670 10.081060 32 H 2.767223 2.329100 6.072284 3.303053 4.099015 33 H 3.256737 3.891588 7.434561 2.591227 2.072404 34 H 3.393062 2.308000 6.344584 3.353684 2.058709 35 H 4.383490 4.939824 6.928050 2.532641 5.191264 36 H 4.786740 3.886289 5.438062 3.107202 5.164712 37 H 3.830519 4.584630 7.059774 3.847752 5.932863 38 H 5.192040 4.597766 6.379200 0.976581 2.438887 39 H 6.457629 4.491152 4.495443 2.324308 3.846041 40 H 6.933698 2.569917 2.608268 5.837284 5.206700 41 H 8.351586 5.192123 2.596954 4.754445 5.441593 42 H 5.843741 3.436308 6.098993 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168672 6.683619 44 H 7.988098 6.365390 7.067433 4.607546 3.129264 45 H 4.428418 8.666811 12.651816 7.013107 7.895282 46 H 4.905284 7.481510 10.171272 4.051851 6.172905 47 H 6.770907 10.836250 14.517127 8.492533 9.609404 48 H 7.114107 9.936703 12.434193 6.290277 8.272006 6 7 8 9 10 6 N 0.000000 7 N 5.095175 0.000000 8 N 6.966875 2.252643 0.000000 9 N 7.608829 10.738232 12.739341 0.000000 10 C 3.231787 2.969041 4.488288 10.393200 0.000000 11 C 2.494550 4.447271 5.930072 10.046713 1.559945 12 C 3.589121 2.425797 3.605261 10.456548 1.545803 13 C 4.669992 3.409157 4.386777 11.831876 1.533403 14 C 3.018424 5.376601 7.010245 10.085096 2.550135 15 C 1.298477 4.884391 6.488903 8.867917 2.553645 16 C 5.520072 4.296377 4.661407 12.930981 2.574527 17 C 5.495847 3.687970 4.700329 12.223295 2.546930 18 C 1.376571 5.989039 7.757349 6.861708 4.436281 19 C 6.849440 5.215234 5.204193 14.225827 3.864169 20 C 6.830499 4.712965 5.236661 13.574987 3.842030 21 C 6.061139 2.196960 1.323656 12.320682 3.595120 22 C 2.314019 6.459347 7.932042 7.769450 4.804768 23 C 7.391508 5.363713 5.451026 14.495571 4.329254 24 C 2.453372 6.717352 8.618552 5.392281 5.550717 25 C 6.404653 1.322755 1.352588 11.785470 4.116895 26 C 3.743708 7.842154 9.627360 4.830637 6.819138 27 C 2.828653 6.601282 8.684853 4.831126 5.640349 28 C 4.877711 8.717958 10.571809 3.509254 7.924686 29 C 4.213762 7.615768 9.717550 3.509375 6.931816 30 C 5.070243 8.620653 10.617518 2.590961 7.978358 31 C 6.464510 9.759757 11.763944 1.162684 9.297824 32 H 3.327744 4.958997 6.082811 10.933894 2.142228 33 H 2.975660 2.731236 4.161860 9.485868 2.159913 34 H 4.070043 3.300896 3.916529 11.136609 2.193617 35 H 2.788839 5.287866 7.162271 9.302673 2.829140 36 H 4.056956 5.499278 6.959496 11.051032 2.764578 37 H 3.249729 6.381140 7.969547 10.118038 3.498893 38 H 3.790133 1.920709 4.050612 9.743650 1.932024 39 H 5.269194 3.536695 4.938848 11.522486 2.709380 40 H 7.581389 6.052060 5.759781 15.064867 4.726809 41 H 7.572040 5.288367 5.822239 13.983799 4.712078 42 H 6.412293 3.226026 2.152757 12.924612 4.004452 43 H 3.358086 7.318123 8.674047 7.740845 5.823878 44 H 7.107196 2.102387 2.149581 11.951593 4.950636 45 H 4.108536 8.202134 9.821867 5.631443 7.093213 46 H 2.446977 5.922789 8.084639 5.650215 4.884178 47 H 5.844444 9.635623 11.407943 3.492276 8.893216 48 H 4.842404 7.803968 9.969211 3.492705 7.274543 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451310 5.905972 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831674 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609932 6.111301 5.431818 22 C 3.910831 4.571921 6.187090 4.757218 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526270 24 C 4.938687 5.581579 7.045889 5.325883 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142983 26 C 6.169148 6.679885 8.326101 6.620453 4.728341 27 C 5.219294 5.885403 7.081098 5.345155 4.121072 28 C 7.360710 7.820489 9.434411 7.690330 5.975667 29 C 6.581720 7.151198 8.351099 6.619130 5.506199 30 C 7.542747 8.031634 9.450536 7.694321 6.305568 31 C 8.916922 9.357367 10.751271 8.998552 7.715710 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125481 35 H 2.165421 4.185678 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782053 3.746072 39 H 3.762736 3.868985 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605994 6.464840 41 H 5.629554 5.707343 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920044 6.387469 5.616457 43 H 4.944738 5.449310 7.188722 5.797323 3.496120 44 H 6.481060 4.458074 5.010677 7.275380 6.979194 45 H 6.356939 6.818435 8.580546 6.945438 4.859430 46 H 4.566110 5.328841 6.253225 4.559672 3.714012 47 H 8.300352 8.701563 10.409964 8.675415 6.872127 48 H 7.044674 7.611633 8.613013 6.933306 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814648 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286143 6.827736 4.503042 4.967812 22 C 6.654631 7.289125 1.372965 8.007831 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918048 7.797889 1.469647 9.267837 9.165721 25 C 4.878309 4.314086 7.253562 5.543561 5.039924 26 C 9.117103 9.143462 2.509659 10.483537 10.510197 27 C 8.136378 7.597758 2.481218 9.433164 8.964625 28 C 10.316845 10.141710 3.778426 11.674838 11.520462 29 C 9.457567 8.766755 3.760659 10.737400 10.123213 30 C 10.474927 9.978188 4.270776 11.795596 11.350200 31 C 11.821712 11.197349 5.699034 13.127666 12.559265 32 H 2.736693 3.857043 4.305487 3.967844 4.823852 33 H 4.135685 4.487298 3.630442 5.466153 5.742719 34 H 2.891523 4.123424 4.789255 4.167405 5.117065 35 H 4.547013 3.839368 4.089928 5.565111 4.988117 36 H 3.345357 3.003214 5.342260 4.126981 3.842811 37 H 4.526220 4.631121 4.294153 5.487943 5.574456 38 H 4.015138 2.892897 4.929590 5.068691 4.212575 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781840 7.101103 4.363322 5.343295 43 H 7.573202 8.328469 2.219827 8.915727 9.582056 44 H 5.764068 4.861779 7.957784 6.324345 5.492404 45 H 9.227935 9.524091 2.744106 10.599331 10.867141 46 H 7.388404 6.654047 2.669062 8.637325 8.005613 47 H 11.240181 11.164349 4.653814 12.608164 12.542968 48 H 9.807907 8.861047 4.628224 11.031328 10.182016 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831929 2.536958 9.801339 0.000000 25 C 2.089372 7.653769 5.590006 7.959499 0.000000 26 C 8.831387 3.022848 11.093201 1.402964 9.029207 27 C 8.055300 3.775693 9.774189 1.402382 7.837769 28 C 9.883823 4.406273 12.200370 2.424425 9.869636 29 C 9.194210 4.956927 11.009038 2.425332 8.787678 30 C 10.053167 5.215041 12.167408 2.801320 9.763586 31 C 11.285922 6.619656 13.438922 4.229597 10.848255 32 H 4.932054 4.210175 4.841774 5.685542 6.023790 33 H 3.200708 3.813824 6.125283 4.665736 3.870579 34 H 2.644134 4.597203 5.107106 6.059871 4.134403 35 H 6.395687 4.867231 5.722401 4.890391 6.516175 36 H 6.130335 5.780772 4.311374 6.390275 6.561045 37 H 6.992464 4.638998 5.928883 5.348579 7.579846 38 H 3.676107 5.656113 5.115234 5.628932 3.138567 39 H 4.673292 7.271881 3.372147 7.420728 4.257634 40 H 5.014879 8.509361 2.162193 9.983298 6.292917 41 H 5.752474 9.428401 2.144692 9.837584 5.504526 42 H 1.081204 6.933272 5.138547 8.219832 3.149161 43 H 7.602239 1.080621 9.816621 2.946993 8.460033 44 H 3.135160 8.472861 6.176517 8.523560 1.081474 45 H 8.938784 2.724628 11.328480 2.165072 9.361530 46 H 7.495368 4.041939 8.879613 2.146510 7.179352 47 H 10.709701 5.065163 13.184787 3.407462 10.753471 48 H 9.557777 5.899373 11.170642 3.408667 8.934125 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074162 7.516194 8.389081 33 H 5.701895 5.033255 6.817909 6.267512 7.067014 34 H 7.053718 6.561699 8.284141 7.868257 8.649453 35 H 6.246454 4.652255 7.182036 5.841685 7.013063 36 H 7.700581 6.336390 8.755498 7.577704 8.706260 37 H 6.539004 5.499047 7.627066 6.752680 7.724420 38 H 6.922323 5.333459 7.787600 6.409609 7.568107 39 H 8.795619 7.042515 9.686073 8.119166 9.389359 40 H 11.140723 10.255889 12.380699 11.587562 12.590575 41 H 11.208408 9.504650 12.145450 10.585465 11.866427 42 H 9.152802 8.599468 10.284861 9.794057 10.582074 43 H 2.913958 4.322643 4.250374 5.322037 5.296147 44 H 9.590815 8.255263 10.319919 9.085996 10.091646 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387703 3.255227 0.000000 34 H 10.013991 2.600324 1.779291 0.000000 35 H 8.253211 3.058780 4.263546 4.742528 0.000000 36 H 9.983786 2.497023 4.715377 4.521865 1.776177 37 H 9.030455 2.473889 4.856452 4.871169 1.774211 38 H 8.739397 4.031682 2.596255 3.461022 3.486424 39 H 10.539899 4.317397 4.524859 4.582936 3.537712 40 H 13.949297 4.492491 6.144176 4.647854 6.435123 41 H 13.012456 5.803933 6.595764 6.117200 5.550285 42 H 11.860621 4.892954 3.583636 2.543196 6.828781 43 H 6.630070 5.142330 4.653336 5.377859 5.923686 44 H 11.080674 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841121 5.852304 7.031761 6.730729 46 H 4.595074 5.569001 4.603887 6.095329 3.760413 47 H 2.674790 8.952423 7.677669 9.100738 8.212668 48 H 2.674673 8.044446 6.794571 8.420371 6.039918 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164091 4.705037 2.406571 0.000000 40 H 4.929343 6.131875 6.047393 4.950192 0.000000 41 H 4.515273 6.282798 4.761515 2.498849 4.299288 42 H 6.394266 7.166111 4.506689 5.344262 4.655061 43 H 6.816020 5.599291 6.650651 8.332478 9.349276 44 H 7.244548 8.325995 3.662060 4.639137 7.108603 45 H 8.028944 6.785714 7.414506 9.288308 11.167965 46 H 5.482153 4.845390 4.478907 6.044073 9.511410 47 H 9.751556 8.559767 8.797398 10.735308 13.276255 48 H 7.808084 7.139040 6.533323 8.108653 11.938644 41 42 43 44 45 41 H 0.000000 42 H 6.217697 0.000000 43 H 10.473612 7.597084 0.000000 44 H 5.766186 4.166474 9.281423 0.000000 45 H 11.638158 9.138530 2.245589 10.004422 0.000000 46 H 8.497646 8.098856 4.796304 7.573781 4.297090 47 H 13.190352 11.064182 4.696873 11.209122 2.451697 48 H 10.539227 10.243376 6.345036 9.119026 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760682 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2645925506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3197 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000437 -0.000002904 -0.000001931 2 9 0.000000296 -0.000002234 -0.000000731 3 9 -0.000000122 0.000001185 -0.000000230 4 8 -0.000000178 0.000001363 0.000000566 5 7 -0.000000034 -0.000001011 0.000002717 6 7 0.000000107 -0.000000194 -0.000001272 7 7 -0.000000221 0.000000282 0.000003497 8 7 -0.000000147 -0.000001128 0.000004840 9 7 -0.000000310 0.000002445 0.000000023 10 6 -0.000000018 0.000000038 0.000000075 11 6 0.000000134 -0.000000373 -0.000001564 12 6 0.000000084 -0.000001299 0.000001207 13 6 -0.000000038 0.000000332 -0.000000009 14 6 0.000000030 0.000001014 -0.000002652 15 6 0.000000205 -0.000000981 -0.000001526 16 6 0.000000115 -0.000000801 -0.000000407 17 6 -0.000000223 0.000001785 0.000000304 18 6 0.000000206 -0.000001049 -0.000001343 19 6 0.000000090 -0.000000554 -0.000000487 20 6 -0.000000253 0.000002096 0.000000239 21 6 0.000000006 -0.000001829 0.000003532 22 6 0.000000386 -0.000002568 -0.000001716 23 6 -0.000000097 0.000000916 -0.000000157 24 6 0.000000086 -0.000000328 -0.000001057 25 6 -0.000000282 0.000000160 0.000004764 26 6 0.000000176 -0.000001157 -0.000001135 27 6 -0.000000124 0.000001232 -0.000000677 28 6 0.000000087 -0.000000459 -0.000000818 29 6 -0.000000261 0.000001950 -0.000000436 30 6 -0.000000128 0.000001107 -0.000000488 31 6 -0.000000060 0.000001908 -0.000000283 32 1 0.000000258 -0.000001285 -0.000002001 33 1 0.000000088 -0.000001410 0.000001340 34 1 0.000000227 -0.000002383 0.000000803 35 1 -0.000000093 0.000001935 -0.000002265 36 1 -0.000000015 0.000001444 -0.000002712 37 1 0.000000136 0.000000681 -0.000003820 38 1 -0.000000255 0.000001402 0.000001688 39 1 -0.000000346 0.000002691 0.000000603 40 1 0.000000214 -0.000001471 -0.000000797 41 1 -0.000000398 0.000003230 0.000000486 42 1 0.000000154 -0.000002915 0.000003149 43 1 0.000000502 -0.000003487 -0.000001837 44 1 -0.000000433 0.000001030 0.000005646 45 1 0.000000349 -0.000002356 -0.000001440 46 1 -0.000000175 0.000001871 -0.000000613 47 1 0.000000191 -0.000001087 -0.000000939 48 1 -0.000000353 0.000003166 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000015 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= -1.82D-11 DEPred=-1.53D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.99075717D-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= 6.91405986D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 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D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00125 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D105 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00073 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.158454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699194 2.560516 2 9 0 -3.564200 -1.141132 1.726120 3 9 0 -6.997826 -1.095859 -1.446822 4 8 0 -0.865134 0.299096 -1.248622 5 7 0 -2.138679 2.031014 0.744893 6 7 0 1.551830 -1.018686 0.226081 7 7 0 -1.836898 2.740393 -0.362838 8 7 0 -3.519349 3.728122 0.763283 9 7 0 8.662025 0.908796 -1.677663 10 6 0 -1.555350 -0.206458 -0.134779 11 6 0 -0.883255 -1.559376 0.254234 12 6 0 -1.436220 0.798079 1.034076 13 6 0 -3.029948 -0.451158 -0.476842 14 6 0 -0.800261 -2.502914 -0.946763 15 6 0 0.480488 -1.380398 0.864385 16 6 0 -3.962136 -0.902167 0.458142 17 6 0 -3.507676 -0.230950 -1.770222 18 6 0 2.651606 -0.963627 1.052161 19 6 0 -5.296487 -1.126413 0.164185 20 6 0 -4.838470 -0.441996 -2.116404 21 6 0 -3.143244 2.630369 1.400111 22 6 0 2.402606 -1.301815 2.359318 23 6 0 -5.711751 -0.886720 -1.136786 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694753 3.745798 -0.308734 26 6 0 5.110010 -0.509846 1.272881 27 6 0 4.036711 -0.229507 -0.871118 28 6 0 6.322525 -0.131822 0.722072 29 6 0 5.244352 0.150004 -1.433810 30 6 0 6.396691 0.200985 -0.638267 31 6 0 7.645459 0.591197 -1.211231 32 1 0 -1.524014 -2.012515 1.016879 33 1 0 -0.379404 1.029943 1.189490 34 1 0 -1.852703 0.390285 1.955062 35 1 0 -0.145846 -2.084466 -1.712885 36 1 0 -1.791230 -2.664034 -1.378793 37 1 0 -0.399247 -3.470731 -0.634978 38 1 0 -1.068405 1.252696 -1.303740 39 1 0 -2.801785 0.108812 -2.519679 40 1 0 -5.983363 -1.475465 0.925903 41 1 0 -5.196847 -0.267907 -3.124662 42 1 0 -3.555725 2.243198 2.321501 43 1 0 3.085090 -1.341505 3.196206 44 1 0 -2.716499 4.514509 -1.069126 45 1 0 5.073566 -0.764695 2.326778 46 1 0 3.139891 -0.270779 -1.478736 47 1 0 7.214257 -0.092847 1.338406 48 1 0 5.301317 0.407675 -2.486063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595127 4.267119 6.292463 0.000000 5 N 5.055915 3.613506 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712128 3.122981 4.815568 7 N 5.912201 4.734295 6.521275 2.772881 1.349577 8 N 7.136056 4.963738 6.344695 4.780256 2.187867 9 N 9.345860 12.855680 15.789327 9.556284 11.125797 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653923 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906574 14 C 3.918415 4.078985 6.374925 2.818969 5.020913 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465656 17 C 6.248917 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254756 9.968648 4.388112 5.657661 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646683 21 C 5.937867 3.808898 6.070223 4.200048 1.340778 22 C 1.710430 6.002460 10.143827 5.124282 5.859811 23 C 7.489976 3.587887 1.339347 4.990828 4.982041 24 C 3.975775 7.636036 11.128793 5.189846 6.622870 25 C 7.053726 5.364574 6.576726 4.013807 2.088021 26 C 4.698072 8.708953 12.423361 6.535649 7.699236 27 C 4.973002 8.083969 11.083456 4.944695 6.771772 28 C 6.072588 9.988701 13.530159 7.465371 8.733290 29 C 6.289889 9.446840 12.305416 6.114110 7.924273 30 C 6.761257 10.325258 13.481419 7.288090 8.838251 31 C 8.185532 11.716888 14.742030 8.515686 10.081114 32 H 2.767225 2.329096 6.072289 3.303053 4.099014 33 H 3.256708 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308002 6.344582 3.353684 2.058709 35 H 4.383499 4.939816 6.928042 2.532644 5.191265 36 H 4.786749 3.886276 5.438055 3.107207 5.164711 37 H 3.830539 4.584621 7.059770 3.847753 5.932863 38 H 5.192018 4.597767 6.379202 0.976581 2.438886 39 H 6.457623 4.491152 4.495443 2.324309 3.846036 40 H 6.933700 2.569917 2.608268 5.837285 5.206703 41 H 8.351584 5.192123 2.596954 4.754447 5.441588 42 H 5.843722 3.436312 6.098986 4.874894 2.130430 43 H 2.445228 6.812809 11.103299 6.168658 6.683606 44 H 7.988071 6.365397 7.067435 4.607547 3.129264 45 H 4.428416 8.666804 12.651807 7.013080 7.895241 46 H 4.905285 7.481541 10.171287 4.051905 6.173012 47 H 6.770905 10.836252 14.517122 8.492519 9.609394 48 H 7.114107 9.936734 12.434209 6.290323 8.272113 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966895 2.252643 0.000000 9 N 7.608831 10.738291 12.739415 0.000000 10 C 3.231795 2.969042 4.488288 10.393220 0.000000 11 C 2.494549 4.447271 5.930072 10.046715 1.559945 12 C 3.589141 2.425797 3.605261 10.456593 1.545803 13 C 4.669997 3.409158 4.386776 11.831892 1.533403 14 C 3.018415 5.376603 7.010243 10.085080 2.550135 15 C 1.298477 4.884390 6.488905 8.867918 2.553644 16 C 5.520077 4.296381 4.661410 12.930997 2.574527 17 C 5.495849 3.687968 4.700323 12.223306 2.546930 18 C 1.376571 5.989044 7.757361 6.861708 4.436283 19 C 6.849443 5.215237 5.204195 14.225840 3.864169 20 C 6.830500 4.712964 5.236655 13.574995 3.842030 21 C 6.061160 2.196960 1.323656 12.320750 3.595119 22 C 2.314019 6.459332 7.932033 7.769450 4.804762 23 C 7.391510 5.363714 5.451023 14.495580 4.329254 24 C 2.453373 6.717373 8.618580 5.392281 5.550725 25 C 6.404670 1.322755 1.352588 11.785539 4.116895 26 C 3.743709 7.842140 9.627352 4.830638 6.819133 27 C 2.828654 6.601359 8.684938 4.831126 5.640378 28 C 4.877712 8.717960 10.571819 3.509255 7.924688 29 C 4.213763 7.615852 9.717644 3.509376 6.931846 30 C 5.070244 8.620698 10.617575 2.590961 7.978375 31 C 6.464512 9.759811 11.764011 1.162684 9.297843 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975685 2.731235 4.161860 9.485920 2.159913 34 H 4.070064 3.300896 3.916529 11.136654 2.193617 35 H 2.788831 5.287868 7.162270 9.302658 2.829140 36 H 4.056949 5.499280 6.959493 11.051017 2.764577 37 H 3.249715 6.381141 7.969546 10.118009 3.498893 38 H 3.790140 1.920709 4.050611 9.743682 1.932024 39 H 5.269195 3.536692 4.938840 11.522496 2.709380 40 H 7.581393 6.052064 5.759785 15.064881 4.726809 41 H 7.572040 5.288365 5.822230 13.983804 4.712078 42 H 6.412315 3.226026 2.152757 12.924680 4.004451 43 H 3.358086 7.318104 8.674033 7.740843 5.823871 44 H 7.107211 2.102387 2.149581 11.951665 4.950637 45 H 4.108536 8.202084 9.821818 5.631443 7.093195 46 H 2.446979 5.922906 8.084760 5.650215 4.884224 47 H 5.844444 9.635605 11.407930 3.492276 8.893210 48 H 4.842405 7.804086 9.969341 3.492706 7.274584 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672444 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581602 7.045895 5.325875 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142983 26 C 6.169148 6.679882 8.326097 6.620457 4.728341 27 C 5.219295 5.885463 7.081119 5.345129 4.121073 28 C 7.360710 7.820498 9.434411 7.690330 5.975667 29 C 6.581721 7.151259 8.351121 6.619104 5.506200 30 C 7.542748 8.031671 9.450548 7.694307 6.305569 31 C 8.916924 9.357409 10.751286 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746067 39 H 3.762738 3.868982 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387466 5.616462 43 H 4.944738 5.449301 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010679 7.275381 6.979192 45 H 6.356939 6.818406 8.580532 6.945454 4.859429 46 H 4.566111 5.328928 6.253258 4.559630 3.714014 47 H 8.300352 8.701558 10.409959 8.675421 6.872127 48 H 7.044675 7.611714 8.613044 6.933270 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814647 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286137 6.827750 4.503041 4.967806 22 C 6.654632 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918056 7.797891 1.469647 9.267843 9.165722 25 C 4.878313 4.314083 7.253569 5.543565 5.039921 26 C 9.117102 9.143455 2.509658 10.483536 10.510191 27 C 8.136397 7.597774 2.481219 9.433179 8.964637 28 C 10.316848 10.141707 3.778426 11.674840 11.520458 29 C 9.457588 8.766772 3.760659 10.737417 10.123226 30 C 10.474939 9.978195 4.270776 11.795606 11.350205 31 C 11.821726 11.197358 5.699034 13.127678 12.559272 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891523 4.123422 4.789271 4.167404 5.117062 35 H 4.547006 3.839364 4.089926 5.565102 4.988112 36 H 3.345346 3.003215 5.342257 4.126970 3.842810 37 H 4.526214 4.631122 4.294149 5.487936 5.574456 38 H 4.015140 2.892898 4.929588 5.068693 4.212576 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101120 4.363318 5.343286 43 H 7.573203 8.328464 2.219827 8.915730 9.582053 44 H 5.764073 4.861777 7.957788 6.324350 5.492403 45 H 9.227926 9.524075 2.744105 10.599323 10.867127 46 H 7.388432 6.654074 2.669063 8.637347 8.005634 47 H 11.240179 11.164340 4.653813 12.608163 12.542960 48 H 9.807935 8.861074 4.628224 11.031350 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040138 8.845215 0.000000 24 C 7.831958 2.536957 9.801342 0.000000 25 C 2.089372 7.653755 5.590006 7.959522 0.000000 26 C 8.831384 3.022846 11.093198 1.402964 9.029193 27 C 8.055378 3.775693 9.774201 1.402382 7.837852 28 C 9.883836 4.406272 12.200369 2.424425 9.869640 29 C 9.194296 4.956927 11.009051 2.425332 8.787771 30 C 10.053221 5.215040 12.167415 2.801321 9.763638 31 C 11.285984 6.619655 13.438930 4.229597 10.848317 32 H 4.932053 4.210176 4.841779 5.685542 6.023790 33 H 3.200708 3.813813 6.125282 4.665764 3.870579 34 H 2.644134 4.597203 5.107104 6.059896 4.134403 35 H 6.395687 4.867236 5.722393 4.890384 6.516176 36 H 6.130330 5.780776 4.311368 6.390269 6.561045 37 H 6.992462 4.639007 5.928880 5.348565 7.579846 38 H 3.676106 5.656097 5.115236 5.628940 3.138567 39 H 4.673285 7.271875 3.372147 7.420728 4.257628 40 H 5.014880 8.509365 2.162193 9.983305 6.292922 41 H 5.752465 9.428398 2.144692 9.837583 5.504521 42 H 1.081204 6.933271 5.138540 8.219864 3.149161 43 H 7.602229 1.080621 9.816622 2.946992 8.460014 44 H 3.135160 8.472845 6.176519 8.523582 1.081474 45 H 8.938743 2.724626 11.328470 2.165072 9.361476 46 H 7.495479 4.041940 8.879632 2.146511 7.179475 47 H 10.709693 5.065161 13.184782 3.407462 10.753452 48 H 9.557893 5.899373 11.170661 3.408667 8.934257 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701892 5.033328 6.817920 6.267586 7.067059 34 H 7.053721 6.561755 8.284155 7.868315 8.649491 35 H 6.246459 4.652228 7.182037 5.841658 7.013050 36 H 7.700585 6.336367 8.755498 7.577681 8.706248 37 H 6.539012 5.499002 7.627065 6.752634 7.724395 38 H 6.922307 5.333507 7.787595 6.409660 7.568131 39 H 8.795610 7.042531 9.686067 8.119183 9.389365 40 H 11.140724 10.255904 12.380703 11.587579 12.590586 41 H 11.208400 9.504659 12.145444 10.585475 11.866430 42 H 9.152804 8.599544 10.284878 9.794140 10.582128 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590797 8.255347 10.319920 9.086091 10.091698 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387752 3.255224 0.000000 34 H 10.014034 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263552 4.742530 0.000000 36 H 9.983772 2.497023 4.715379 4.521861 1.776177 37 H 9.030428 2.473889 4.856454 4.871169 1.774211 38 H 8.739426 4.031682 2.596254 3.461022 3.486426 39 H 10.539907 4.317403 4.524858 4.582934 3.537711 40 H 13.949309 4.492492 6.144177 4.647853 6.435114 41 H 13.012460 5.803940 6.595762 6.117198 5.550281 42 H 11.860684 4.892952 3.583636 2.543196 6.828779 43 H 6.630069 5.142331 4.653321 5.377857 5.923691 44 H 11.080738 6.955249 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852267 7.031739 6.730745 46 H 4.595074 5.568999 4.603992 6.095406 3.760366 47 H 2.674790 8.952424 7.677664 9.100739 8.212675 48 H 2.674674 8.044443 6.794666 8.420445 6.039880 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164098 4.705042 2.406571 0.000000 40 H 4.929330 6.131866 6.047395 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344254 4.655060 43 H 6.816025 5.599302 6.650633 8.332470 9.349281 44 H 7.244549 8.325996 3.662061 4.639132 7.108610 45 H 8.028958 6.785744 7.414468 9.288289 11.167960 46 H 5.482117 4.845319 4.478990 6.044102 9.511431 47 H 9.751563 8.559778 8.797381 10.735296 13.276256 48 H 7.808051 7.138976 6.533398 8.108681 11.938665 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473609 7.597080 0.000000 44 H 5.766182 4.166474 9.281401 0.000000 45 H 11.638143 9.138496 2.245585 10.004363 0.000000 46 H 8.497664 8.098960 4.796305 7.573907 4.297090 47 H 13.190342 11.064180 4.696870 11.209097 2.451697 48 H 10.539244 10.243486 6.345036 9.119165 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639278962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3628 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2300 1781. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000447 -0.000003019 -0.000001751 2 9 0.000000284 -0.000002224 -0.000000728 3 9 -0.000000119 0.000001192 -0.000000229 4 8 -0.000000268 0.000001364 0.000000572 5 7 0.000000098 -0.000000947 0.000002453 6 7 0.000000374 -0.000000152 -0.000001133 7 7 -0.000000377 0.000000234 0.000003694 8 7 -0.000000283 -0.000000904 0.000004759 9 7 -0.000000147 0.000002519 -0.000000051 10 6 0.000000075 0.000000105 -0.000000004 11 6 0.000000004 -0.000000421 -0.000001606 12 6 -0.000000034 -0.000001154 0.000001253 13 6 -0.000000026 0.000000313 0.000000071 14 6 0.000000024 0.000000965 -0.000002657 15 6 0.000000310 -0.000000860 -0.000001645 16 6 0.000000116 -0.000000807 -0.000000389 17 6 -0.000000269 0.000001778 0.000000249 18 6 0.000000046 -0.000001086 -0.000001455 19 6 0.000000073 -0.000000542 -0.000000528 20 6 -0.000000254 0.000002086 0.000000256 21 6 0.000000137 -0.000001994 0.000003631 22 6 0.000000426 -0.000002506 -0.000001850 23 6 -0.000000051 0.000000922 -0.000000157 24 6 0.000000048 -0.000000370 -0.000001011 25 6 -0.000000118 0.000000019 0.000004706 26 6 0.000000130 -0.000001157 -0.000001252 27 6 -0.000000163 0.000001191 -0.000000537 28 6 0.000000092 -0.000000481 -0.000000839 29 6 -0.000000175 0.000002002 -0.000000435 30 6 0.000000011 0.000001172 -0.000000547 31 6 -0.000000446 0.000001759 -0.000000107 32 1 0.000000228 -0.000001312 -0.000001963 33 1 0.000000098 -0.000001436 0.000001323 34 1 0.000000224 -0.000002413 0.000000824 35 1 -0.000000076 0.000001959 -0.000002262 36 1 -0.000000017 0.000001444 -0.000002703 37 1 0.000000150 0.000000675 -0.000003807 38 1 -0.000000251 0.000001388 0.000001671 39 1 -0.000000321 0.000002688 0.000000590 40 1 0.000000223 -0.000001458 -0.000000787 41 1 -0.000000383 0.000003223 0.000000500 42 1 0.000000118 -0.000002924 0.000003221 43 1 0.000000445 -0.000003487 -0.000001873 44 1 -0.000000458 0.000001032 0.000005657 45 1 0.000000371 -0.000002368 -0.000001450 46 1 -0.000000141 0.000001905 -0.000000592 47 1 0.000000175 -0.000001101 -0.000000968 48 1 -0.000000347 0.000003190 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001531 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 0.000000051 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.05D-11 DEPred=-5.16D-12 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.84057189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21961 0.78039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 -0.00000 0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 -0.00000 0.00000 -0.98433 D11 1.10211 -0.00000 0.00000 -0.00000 0.00000 1.10211 D12 -3.12184 0.00000 0.00000 -0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 -0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04303 0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 -0.00000 0.00000 -0.00816 D21 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D26 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D30 -0.92488 0.00000 0.00000 -0.00000 0.00000 -0.92488 D31 1.24384 0.00000 0.00000 -0.00000 0.00000 1.24385 D32 -2.99117 0.00000 0.00000 -0.00000 0.00000 -2.99116 D33 -2.99539 0.00000 0.00000 -0.00000 0.00000 -2.99539 D34 -0.82667 0.00000 0.00000 -0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 -0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 -0.00000 0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 -0.00000 0.00000 -2.94271 D38 -0.89454 0.00000 0.00000 -0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01914 -0.00000 0.00000 -0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 -0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 -0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 0.00000 -0.98665 D53 2.15880 -0.00000 0.00000 -0.00000 0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91646 0.00000 0.00002 -0.00000 0.00001 1.91647 D64 -1.25245 0.00000 0.00002 -0.00000 0.00001 -1.25244 D65 -2.18634 0.00000 0.00002 -0.00000 0.00001 -2.18632 D66 0.92794 0.00000 0.00002 -0.00000 0.00001 0.92795 D67 -0.12141 0.00000 0.00002 -0.00000 0.00001 -0.12140 D68 2.99286 0.00000 0.00002 -0.00000 0.00001 2.99287 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 -0.00000 0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 -0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12419 0.00000 0.00003 0.00000 0.00003 -3.12416 D90 0.01758 0.00000 0.00003 0.00000 0.00004 0.01761 D91 0.01578 0.00000 0.00004 0.00000 0.00004 0.01582 D92 -3.12563 0.00000 0.00004 0.00000 0.00004 -3.12559 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 0.00125 0.00000 0.00000 -0.00000 0.00000 0.00125 D103 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D106 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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=-2.196434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699214 2.560517 2 9 0 -3.564199 -1.141114 1.726129 3 9 0 -6.997830 -1.095856 -1.446808 4 8 0 -0.865133 0.299079 -1.248631 5 7 0 -2.138667 2.031016 0.744876 6 7 0 1.551827 -1.018689 0.226086 7 7 0 -1.836886 2.740386 -0.362861 8 7 0 -3.519331 3.728129 0.763258 9 7 0 8.662011 0.908836 -1.677653 10 6 0 -1.555348 -0.206464 -0.134783 11 6 0 -0.883258 -1.559382 0.254239 12 6 0 -1.436211 0.798081 1.034065 13 6 0 -3.029947 -0.451161 -0.476840 14 6 0 -0.800267 -2.502928 -0.946753 15 6 0 0.480485 -1.380405 0.864389 16 6 0 -3.962136 -0.902158 0.458150 17 6 0 -3.507678 -0.230962 -1.770222 18 6 0 2.651604 -0.963636 1.052164 19 6 0 -5.296488 -1.126402 0.164197 20 6 0 -4.838473 -0.442006 -2.116399 21 6 0 -3.143227 2.630379 1.400092 22 6 0 2.402606 -1.301833 2.359320 23 6 0 -5.711753 -0.886719 -1.136776 24 6 0 3.948686 -0.565170 0.487658 25 6 0 -2.694737 3.745794 -0.308762 26 6 0 5.110016 -0.509892 1.272874 27 6 0 4.036695 -0.229455 -0.871100 28 6 0 6.322529 -0.131857 0.722066 29 6 0 5.244333 0.150067 -1.433792 30 6 0 6.396682 0.201004 -0.638260 31 6 0 7.645447 0.591227 -1.211223 32 1 0 -1.524019 -2.012514 1.016886 33 1 0 -0.379394 1.029942 1.189474 34 1 0 -1.852693 0.390294 1.955055 35 1 0 -0.145849 -2.084486 -1.712877 36 1 0 -1.791236 -2.664047 -1.378782 37 1 0 -0.399255 -3.470744 -0.634962 38 1 0 -1.068401 1.252680 -1.303756 39 1 0 -2.801787 0.108790 -2.519682 40 1 0 -5.983364 -1.475445 0.925919 41 1 0 -5.196851 -0.267926 -3.124658 42 1 0 -3.555707 2.243217 2.321487 43 1 0 3.085091 -1.341525 3.196207 44 1 0 -2.716484 4.514500 -1.069160 45 1 0 5.073583 -0.764787 2.326760 46 1 0 3.139867 -0.270693 -1.478710 47 1 0 7.214268 -0.092918 1.338391 48 1 0 5.301288 0.407781 -2.486034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430604 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595137 4.267119 6.292463 0.000000 5 N 5.055931 3.613503 6.179990 2.931819 0.000000 6 N 2.560020 5.332807 8.712127 3.122979 4.815556 7 N 5.912218 4.734293 6.521275 2.772881 1.349577 8 N 7.136072 4.963734 6.344696 4.780255 2.187867 9 N 9.345861 12.855669 15.789322 9.556272 11.125761 10 C 3.848773 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653937 2.961040 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918408 4.078990 6.374927 2.818968 5.020913 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222134 1.350269 3.589125 3.734635 3.465655 17 C 6.248920 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254753 9.968647 4.388115 5.657655 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395839 4.108229 2.353443 4.133964 4.646686 21 C 5.937882 3.808894 6.070225 4.200048 1.340778 22 C 1.710430 6.002459 10.143827 5.124290 5.859818 23 C 7.489977 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636030 11.128791 5.189844 6.622855 25 C 7.053742 5.364570 6.576726 4.013807 2.088021 26 C 4.698073 8.708954 12.423363 6.535659 7.699247 27 C 4.973001 8.083954 11.083448 4.944673 6.771721 28 C 6.072589 9.988699 13.530161 7.465376 8.733291 29 C 6.289888 9.446824 12.305407 6.114088 7.924219 30 C 6.761257 10.325248 13.481415 7.288081 8.838223 31 C 8.185533 11.716877 14.742025 8.515676 10.081081 32 H 2.767224 2.329099 6.072286 3.303053 4.099015 33 H 3.256726 3.891589 7.434561 2.591227 2.072404 34 H 3.393056 2.308001 6.344584 3.353684 2.058709 35 H 4.383493 4.939820 6.928046 2.532642 5.191264 36 H 4.786743 3.886283 5.438058 3.107205 5.164712 37 H 3.830526 4.584626 7.059772 3.847752 5.932863 38 H 5.192031 4.597766 6.379201 0.976581 2.438887 39 H 6.457627 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351586 5.192123 2.596954 4.754446 5.441591 42 H 5.843735 3.436308 6.098989 4.874894 2.130430 43 H 2.445228 6.812807 11.103298 6.168666 6.683615 44 H 7.988088 6.365393 7.067435 4.607546 3.129264 45 H 4.428418 8.666813 12.651815 7.013100 7.895278 46 H 4.905284 7.481519 10.171274 4.051864 6.172934 47 H 6.770907 10.836254 14.517126 8.492531 9.609410 48 H 7.114107 9.936712 12.434196 6.290289 8.272037 6 7 8 9 10 6 N 0.000000 7 N 5.095181 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608830 10.738253 12.739370 0.000000 10 C 3.231790 2.969042 4.488288 10.393207 0.000000 11 C 2.494550 4.447271 5.930071 10.046714 1.559945 12 C 3.589130 2.425797 3.605261 10.456566 1.545803 13 C 4.669994 3.409158 4.386775 11.831882 1.533403 14 C 3.018420 5.376602 7.010243 10.085090 2.550135 15 C 1.298477 4.884391 6.488904 8.867917 2.553644 16 C 5.520074 4.296379 4.661408 12.930987 2.574527 17 C 5.495847 3.687970 4.700325 12.223298 2.546930 18 C 1.376571 5.989041 7.757355 6.861708 4.436282 19 C 6.849441 5.215236 5.204193 14.225832 3.864169 20 C 6.830499 4.712965 5.236658 13.574989 3.842030 21 C 6.061148 2.196960 1.323656 12.320709 3.595119 22 C 2.314018 6.459341 7.932040 7.769450 4.804766 23 C 7.391509 5.363715 5.451024 14.495574 4.329254 24 C 2.453372 6.717360 8.618565 5.392281 5.550720 25 C 6.404660 1.322755 1.352588 11.785496 4.116894 26 C 3.743708 7.842155 9.627366 4.830638 6.819138 27 C 2.828653 6.601304 8.684879 4.831126 5.640358 28 C 4.877711 8.717964 10.571821 3.509255 7.924689 29 C 4.213762 7.615793 9.717580 3.509376 6.931825 30 C 5.070243 8.620669 10.617541 2.590961 7.978364 31 C 6.464511 9.759777 11.763971 1.162684 9.297831 32 H 3.327744 4.958997 6.082810 10.933893 2.142228 33 H 2.975671 2.731235 4.161860 9.485888 2.159913 34 H 4.070052 3.300896 3.916529 11.136627 2.193617 35 H 2.788836 5.287867 7.162270 9.302667 2.829140 36 H 4.056953 5.499279 6.959494 11.051026 2.764578 37 H 3.249723 6.381141 7.969546 10.118026 3.498893 38 H 3.790135 1.920709 4.050611 9.743661 1.932024 39 H 5.269194 3.536694 4.938843 11.522488 2.709380 40 H 7.581391 6.052063 5.759782 15.064872 4.726809 41 H 7.572040 5.288367 5.822234 13.983799 4.712078 42 H 6.412303 3.226026 2.152757 12.924639 4.004451 43 H 3.358086 7.318116 8.674043 7.740845 5.823876 44 H 7.107202 2.102387 2.149581 11.951620 4.950636 45 H 4.108535 8.202126 9.821863 5.631443 7.093211 46 H 2.446977 5.922819 8.084672 5.650216 4.884190 47 H 5.844444 9.635625 11.407951 3.492276 8.893217 48 H 4.842404 7.804002 9.969250 3.492705 7.274554 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570814 3.635096 1.396263 3.629049 4.916080 18 C 3.672444 4.451315 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744699 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431820 22 C 3.910831 4.571920 6.187090 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581589 7.045891 5.325879 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679889 8.326101 6.620452 4.728341 27 C 5.219294 5.885421 7.081104 5.345147 4.121072 28 C 7.360710 7.820497 9.434412 7.690328 5.975667 29 C 6.581720 7.151218 8.351105 6.619122 5.506199 30 C 7.542747 8.031649 9.450540 7.694315 6.305568 31 C 8.916923 9.357384 10.751276 8.998546 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185679 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647089 4.943981 40 H 5.144830 5.084999 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920042 6.387467 5.616459 43 H 4.944738 5.449307 7.188722 5.797325 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818433 8.580544 6.945440 4.859430 46 H 4.566110 5.328865 6.253233 4.559660 3.714012 47 H 8.300352 8.701568 10.409964 8.675414 6.872127 48 H 7.044674 7.611658 8.613021 6.933295 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286139 6.827743 4.503041 4.967809 22 C 6.654632 7.289124 1.372965 8.007833 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918051 7.797889 1.469647 9.267840 9.165721 25 C 4.878310 4.314085 7.253566 5.543563 5.039923 26 C 9.117105 9.143461 2.509659 10.483539 10.510196 27 C 8.136383 7.597761 2.481218 9.433168 8.964627 28 C 10.316847 10.141709 3.778426 11.674840 11.520461 29 C 9.457573 8.766759 3.760659 10.737404 10.123215 30 C 10.474931 9.978190 4.270776 11.795599 11.350201 31 C 11.821717 11.197351 5.699034 13.127670 12.559266 32 H 2.736694 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487298 3.630448 5.466153 5.742718 34 H 2.891523 4.123423 4.789262 4.167405 5.117064 35 H 4.547010 3.839365 4.089927 5.565106 4.988114 36 H 3.345352 3.003215 5.342258 4.126976 3.842811 37 H 4.526218 4.631122 4.294150 5.487940 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781835 7.101112 4.363319 5.343290 43 H 7.573203 8.328467 2.219827 8.915729 9.582055 44 H 5.764071 4.861778 7.957786 6.324347 5.492404 45 H 9.227935 9.524088 2.744106 10.599331 10.867138 46 H 7.388411 6.654052 2.669062 8.637330 8.005617 47 H 11.240183 11.164348 4.653814 12.608166 12.542966 48 H 9.807915 8.861053 4.628224 11.031333 10.182019 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040140 8.845215 0.000000 24 C 7.831942 2.536958 9.801340 0.000000 25 C 2.089372 7.653764 5.590006 7.959508 0.000000 26 C 8.831394 3.022848 11.093201 1.402964 9.029209 27 C 8.055324 3.775693 9.774191 1.402382 7.837793 28 C 9.883836 4.406273 12.200371 2.424425 9.869644 29 C 9.194238 4.956927 11.009041 2.425332 8.787706 30 C 10.053189 5.215040 12.167410 2.801321 9.763606 31 C 11.285947 6.619656 13.438924 4.229597 10.848278 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200709 3.813821 6.125283 4.665748 3.870579 34 H 2.644134 4.597205 5.107106 6.059882 4.134403 35 H 6.395686 4.867233 5.722397 4.890388 6.516175 36 H 6.130332 5.780773 4.311371 6.390272 6.561045 37 H 6.992463 4.639000 5.928882 5.348572 7.579846 38 H 3.676106 5.656107 5.115235 5.628935 3.138567 39 H 4.673288 7.271878 3.372147 7.420728 4.257631 40 H 5.014879 8.509363 2.162193 9.983301 6.292920 41 H 5.752469 9.428400 2.144692 9.837583 5.504524 42 H 1.081204 6.933274 5.138542 8.219847 3.149161 43 H 7.602237 1.080621 9.816622 2.946992 8.460026 44 H 3.135160 8.472855 6.176518 8.523569 1.081474 45 H 8.938783 2.724628 11.328478 2.165072 9.361523 46 H 7.495398 4.041939 8.879616 2.146510 7.179384 47 H 10.709709 5.065162 13.184787 3.407462 10.753475 48 H 9.557812 5.899373 11.170645 3.408667 8.934163 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806895 6.137208 8.074162 7.516194 8.389080 33 H 5.701900 5.033278 6.817918 6.267536 7.067032 34 H 7.053725 6.561717 8.284151 7.868277 8.649468 35 H 6.246453 4.652247 7.182034 5.841676 7.013058 36 H 7.700580 6.336383 8.755496 7.577697 8.706255 37 H 6.539002 5.499033 7.627061 6.752665 7.724409 38 H 6.922321 5.333471 7.787601 6.409624 7.568115 39 H 8.795617 7.042518 9.686071 8.119169 9.389360 40 H 11.140725 10.255893 12.380702 11.587567 12.590579 41 H 11.208405 9.504650 12.145448 10.585465 11.866427 42 H 9.152811 8.599493 10.284875 9.794085 10.582097 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590816 8.255287 10.319926 9.086024 10.091665 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387723 3.255225 0.000000 34 H 10.014008 2.600323 1.779291 0.000000 35 H 8.253205 3.058780 4.263548 4.742529 0.000000 36 H 9.983780 2.497023 4.715378 4.521863 1.776177 37 H 9.030444 2.473889 4.856453 4.871169 1.774211 38 H 8.739407 4.031682 2.596255 3.461022 3.486425 39 H 10.539901 4.317399 4.524859 4.582935 3.537711 40 H 13.949301 4.492491 6.144177 4.647854 6.435119 41 H 13.012456 5.803936 6.595763 6.117199 5.550283 42 H 11.860647 4.892953 3.583637 2.543197 6.828779 43 H 6.630070 5.142330 4.653331 5.377859 5.923687 44 H 11.080698 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841121 5.852300 7.031762 6.730731 46 H 4.595074 5.569001 4.603917 6.095351 3.760400 47 H 2.674790 8.952423 7.677675 9.100745 8.212668 48 H 2.674674 8.044445 6.794600 8.420394 6.039907 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164094 4.705039 2.406571 0.000000 40 H 4.929337 6.131871 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394262 7.166109 4.506688 5.344257 4.655059 43 H 6.816022 5.599294 6.650644 8.332475 9.349279 44 H 7.244549 8.325995 3.662060 4.639134 7.108606 45 H 8.028945 6.785717 7.414498 9.288303 11.167966 46 H 5.482144 4.845371 4.478928 6.044078 9.511415 47 H 9.751556 8.559765 8.797397 10.735305 13.276258 48 H 7.808074 7.139020 6.533344 8.108659 11.938649 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473610 7.597085 0.000000 44 H 5.766185 4.166474 9.281415 0.000000 45 H 11.638155 9.138531 2.245588 10.004413 0.000000 46 H 8.497648 8.098885 4.796304 7.573813 4.297090 47 H 13.190350 11.064193 4.696872 11.209123 2.451697 48 H 10.539229 10.243410 6.345035 9.119065 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643422631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000002896 -0.000001990 2 9 0.000000304 -0.000002233 -0.000000705 3 9 -0.000000127 0.000001188 -0.000000229 4 8 -0.000000200 0.000001332 0.000000574 5 7 -0.000000147 -0.000000995 0.000002837 6 7 0.000000007 -0.000000191 -0.000001278 7 7 -0.000000146 0.000000278 0.000003413 8 7 -0.000000131 -0.000001235 0.000004943 9 7 -0.000000280 0.000002454 0.000000010 10 6 -0.000000015 -0.000000006 0.000000096 11 6 0.000000129 -0.000000358 -0.000001552 12 6 0.000000113 -0.000001356 0.000001209 13 6 -0.000000043 0.000000339 -0.000000031 14 6 0.000000035 0.000001016 -0.000002656 15 6 0.000000175 -0.000000990 -0.000001536 16 6 0.000000127 -0.000000781 -0.000000471 17 6 -0.000000190 0.000001782 0.000000352 18 6 0.000000213 -0.000001058 -0.000001347 19 6 0.000000090 -0.000000556 -0.000000476 20 6 -0.000000239 0.000002102 0.000000226 21 6 -0.000000006 -0.000001778 0.000003521 22 6 0.000000367 -0.000002594 -0.000001620 23 6 -0.000000116 0.000000905 -0.000000142 24 6 0.000000114 -0.000000313 -0.000001092 25 6 -0.000000310 0.000000212 0.000004727 26 6 0.000000252 -0.000001137 -0.000001116 27 6 -0.000000071 0.000001243 -0.000000742 28 6 0.000000116 -0.000000412 -0.000000936 29 6 -0.000000144 0.000001946 -0.000000370 30 6 -0.000000091 0.000001132 -0.000000533 31 6 -0.000000293 0.000001831 -0.000000173 32 1 0.000000275 -0.000001278 -0.000002009 33 1 0.000000079 -0.000001397 0.000001340 34 1 0.000000234 -0.000002367 0.000000782 35 1 -0.000000101 0.000001926 -0.000002260 36 1 -0.000000003 0.000001443 -0.000002709 37 1 0.000000135 0.000000684 -0.000003823 38 1 -0.000000258 0.000001427 0.000001678 39 1 -0.000000349 0.000002689 0.000000601 40 1 0.000000214 -0.000001469 -0.000000799 41 1 -0.000000404 0.000003231 0.000000475 42 1 0.000000187 -0.000002893 0.000003090 43 1 0.000000522 -0.000003485 -0.000001825 44 1 -0.000000429 0.000001038 0.000005628 45 1 0.000000343 -0.000002350 -0.000001423 46 1 -0.000000186 0.000001861 -0.000000615 47 1 0.000000163 -0.000001080 -0.000000941 48 1 -0.000000362 0.000003148 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001528 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 0.000000029 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= -2.36D-11 DEPred=-2.20D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.51571565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56981 0.43019 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 3.30122 -0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 0.00000 1.89111 A36 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3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.149181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699218 2.560513 2 9 0 -3.564198 -1.141116 1.726128 3 9 0 -6.997832 -1.095853 -1.446805 4 8 0 -0.865135 0.299082 -1.248632 5 7 0 -2.138667 2.031015 0.744879 6 7 0 1.551827 -1.018688 0.226083 7 7 0 -1.836888 2.740386 -0.362858 8 7 0 -3.519330 3.728128 0.763267 9 7 0 8.662014 0.908833 -1.677649 10 6 0 -1.555348 -0.206464 -0.134784 11 6 0 -0.883258 -1.559382 0.254234 12 6 0 -1.436211 0.798079 1.034065 13 6 0 -3.029948 -0.451160 -0.476841 14 6 0 -0.800267 -2.502926 -0.946760 15 6 0 0.480485 -1.380406 0.864385 16 6 0 -3.962136 -0.902158 0.458149 17 6 0 -3.507680 -0.230960 -1.770221 18 6 0 2.651604 -0.963636 1.052162 19 6 0 -5.296488 -1.126402 0.164198 20 6 0 -4.838475 -0.442003 -2.116398 21 6 0 -3.143225 2.630378 1.400099 22 6 0 2.402605 -1.301836 2.359317 23 6 0 -5.711755 -0.886717 -1.136775 24 6 0 3.948686 -0.565170 0.487657 25 6 0 -2.694739 3.745795 -0.308756 26 6 0 5.110011 -0.509872 1.272879 27 6 0 4.036701 -0.229475 -0.871106 28 6 0 6.322525 -0.131838 0.722072 29 6 0 5.244340 0.150046 -1.433796 30 6 0 6.396684 0.201003 -0.638258 31 6 0 7.645450 0.591225 -1.211220 32 1 0 -1.524019 -2.012516 1.016880 33 1 0 -0.379393 1.029940 1.189473 34 1 0 -1.852691 0.390291 1.955055 35 1 0 -0.145850 -2.084482 -1.712882 36 1 0 -1.791236 -2.664044 -1.378789 37 1 0 -0.399255 -3.470742 -0.634970 38 1 0 -1.068404 1.252682 -1.303756 39 1 0 -2.801789 0.108794 -2.519682 40 1 0 -5.983364 -1.475445 0.925920 41 1 0 -5.196855 -0.267921 -3.124656 42 1 0 -3.555702 2.243215 2.321494 43 1 0 3.085090 -1.341531 3.196204 44 1 0 -2.716487 4.514502 -1.069152 45 1 0 5.073573 -0.764749 2.326769 46 1 0 3.139877 -0.270728 -1.478720 47 1 0 7.214260 -0.092883 1.338402 48 1 0 5.301299 0.407744 -2.486042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595138 4.267119 6.292462 0.000000 5 N 5.055930 3.613503 6.179989 2.931819 0.000000 6 N 2.560021 5.332807 8.712128 3.122980 4.815556 7 N 5.912218 4.734291 6.521274 2.772881 1.349577 8 N 7.136071 4.963734 6.344698 4.780256 2.187867 9 N 9.345860 12.855669 15.789326 9.556276 11.125764 10 C 3.848773 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653936 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918408 4.078991 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015994 4.302561 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248920 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254752 9.968647 4.388116 5.657654 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133963 4.646686 21 C 5.937880 3.808895 6.070227 4.200049 1.340778 22 C 1.710430 6.002457 10.143826 5.124291 5.859817 23 C 7.489975 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636030 11.128793 5.189847 6.622855 25 C 7.053742 5.364569 6.576725 4.013807 2.088021 26 C 4.698072 8.708950 12.423362 6.535656 7.699235 27 C 4.973002 8.083957 11.083454 4.944683 6.771734 28 C 6.072589 9.988696 13.530160 7.465375 8.733282 29 C 6.289889 9.446828 12.305413 6.114097 7.924232 30 C 6.761257 10.325249 13.481418 7.288085 8.838225 31 C 8.185532 11.716877 14.742029 8.515680 10.081084 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256726 3.891589 7.434561 2.591227 2.072404 34 H 3.393054 2.308001 6.344584 3.353684 2.058709 35 H 4.383493 4.939822 6.928048 2.532642 5.191264 36 H 4.786743 3.886285 5.438060 3.107204 5.164712 37 H 3.830526 4.584628 7.059773 3.847752 5.932864 38 H 5.192032 4.597766 6.379200 0.976581 2.438887 39 H 6.457626 4.491152 4.495443 2.324308 3.846040 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754445 5.441592 42 H 5.843732 3.436310 6.098993 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168667 6.683614 44 H 7.988088 6.365392 7.067433 4.607546 3.129264 45 H 4.428417 8.666805 12.651810 7.013094 7.895256 46 H 4.905285 7.481527 10.171282 4.051881 6.172960 47 H 6.770906 10.836248 14.517124 8.492527 9.609394 48 H 7.114107 9.936719 12.434205 6.290302 8.272059 6 7 8 9 10 6 N 0.000000 7 N 5.095182 0.000000 8 N 6.966883 2.252643 0.000000 9 N 7.608830 10.738259 12.739373 0.000000 10 C 3.231791 2.969041 4.488288 10.393210 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589129 2.425797 3.605261 10.456567 1.545803 13 C 4.669995 3.409157 4.386777 11.831885 1.533403 14 C 3.018421 5.376602 7.010245 10.085090 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553645 16 C 5.520074 4.296378 4.661408 12.930989 2.574527 17 C 5.495849 3.687969 4.700327 12.223303 2.546930 18 C 1.376571 5.989042 7.757354 6.861708 4.436282 19 C 6.849442 5.215234 5.204194 14.225834 3.864169 20 C 6.830500 4.712964 5.236660 13.574994 3.842030 21 C 6.061147 2.196960 1.323656 12.320711 3.595120 22 C 2.314018 6.459342 7.932038 7.769450 4.804766 23 C 7.391509 5.363713 5.451026 14.495578 4.329254 24 C 2.453372 6.717362 8.618564 5.392281 5.550721 25 C 6.404660 1.322755 1.352588 11.785502 4.116895 26 C 3.743709 7.842145 9.627351 4.830638 6.819134 27 C 2.828654 6.601321 8.684895 4.831126 5.640365 28 C 4.877711 8.717956 10.571809 3.509255 7.924686 29 C 4.213763 7.615810 9.717596 3.509375 6.931832 30 C 5.070244 8.620674 10.617543 2.590961 7.978366 31 C 6.464511 9.759782 11.763973 1.162684 9.297834 32 H 3.327744 4.958996 6.082811 10.933893 2.142228 33 H 2.975669 2.731236 4.161860 9.485889 2.159913 34 H 4.070050 3.300896 3.916529 11.136627 2.193617 35 H 2.788836 5.287867 7.162271 9.302668 2.829140 36 H 4.056954 5.499279 6.959496 11.051027 2.764578 37 H 3.249723 6.381140 7.969547 10.118026 3.498893 38 H 3.790137 1.920709 4.050612 9.743667 1.932024 39 H 5.269195 3.536694 4.938846 11.522494 2.709380 40 H 7.581391 6.052061 5.759783 15.064874 4.726809 41 H 7.572041 5.288366 5.822237 13.983805 4.712078 42 H 6.412301 3.226026 2.152757 12.924639 4.004452 43 H 3.358086 7.318117 8.674041 7.740844 5.823876 44 H 7.107203 2.102387 2.149581 11.951628 4.950636 45 H 4.108536 8.202106 9.821836 5.631443 7.093203 46 H 2.446978 5.922849 8.084701 5.650215 4.884202 47 H 5.844444 9.635611 11.407930 3.492276 8.893212 48 H 4.842404 7.804028 9.969276 3.492705 7.274564 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451314 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824792 20 C 4.744699 4.799857 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431819 22 C 3.910831 4.571919 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581588 7.045892 5.325880 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142984 26 C 6.169148 6.679880 8.326098 6.620456 4.728341 27 C 5.219295 5.885431 7.081110 5.345143 4.121073 28 C 7.360710 7.820490 9.434411 7.690332 5.975667 29 C 6.581721 7.151227 8.351111 6.619119 5.506200 30 C 7.542748 8.031650 9.450543 7.694316 6.305569 31 C 8.916923 9.357385 10.751279 8.998546 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125483 35 H 2.165421 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762736 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920044 6.387468 5.616458 43 H 4.944738 5.449306 7.188721 5.797325 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356939 6.818416 8.580537 6.945448 4.859430 46 H 4.566111 5.328885 6.253244 4.559651 3.714013 47 H 8.300352 8.701556 10.409961 8.675420 6.872127 48 H 7.044675 7.611672 8.613031 6.933289 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286142 6.827740 4.503042 4.967811 22 C 6.654630 7.289123 1.372965 8.007831 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797891 1.469647 9.267840 9.165723 25 C 4.878310 4.314085 7.253566 5.543562 5.039923 26 C 9.117101 9.143459 2.509659 10.483536 10.510194 27 C 8.136388 7.597768 2.481218 9.433173 8.964634 28 C 10.316845 10.141709 3.778426 11.674838 11.520461 29 C 9.457579 8.766766 3.760659 10.737410 10.123222 30 C 10.474933 9.978193 4.270776 11.795601 11.350204 31 C 11.821719 11.197355 5.699034 13.127672 12.559271 32 H 2.736693 3.857044 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630447 5.466153 5.742718 34 H 2.891523 4.123424 4.789260 4.167405 5.117064 35 H 4.547011 3.839366 4.089928 5.565108 4.988115 36 H 3.345354 3.003215 5.342259 4.126978 3.842811 37 H 4.526219 4.631122 4.294151 5.487941 5.574456 38 H 4.015138 2.892897 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781839 7.101108 4.363322 5.343294 43 H 7.573202 8.328467 2.219827 8.915728 9.582055 44 H 5.764070 4.861778 7.957787 6.324346 5.492403 45 H 9.227928 9.524083 2.744106 10.599325 10.867134 46 H 7.388420 6.654063 2.669062 8.637338 8.005627 47 H 11.240178 11.164345 4.653813 12.608162 12.542964 48 H 9.807923 8.861064 4.628224 11.031341 10.182030 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831940 2.536958 9.801341 0.000000 25 C 2.089372 7.653764 5.590006 7.959510 0.000000 26 C 8.831380 3.022847 11.093199 1.402964 9.029197 27 C 8.055337 3.775693 9.774197 1.402382 7.837811 28 C 9.883824 4.406272 12.200370 2.424425 9.869634 29 C 9.194251 4.956927 11.009047 2.425332 8.787724 30 C 10.053189 5.215040 12.167413 2.801321 9.763610 31 C 11.285948 6.619655 13.438927 4.229597 10.848284 32 H 4.932054 4.210175 4.841775 5.685542 6.023790 33 H 3.200708 3.813820 6.125283 4.665747 3.870579 34 H 2.644134 4.597202 5.107106 6.059880 4.134403 35 H 6.395687 4.867233 5.722398 4.890389 6.516175 36 H 6.130334 5.780773 4.311372 6.390273 6.561046 37 H 6.992464 4.639001 5.928883 5.348573 7.579846 38 H 3.676107 5.656108 5.115234 5.628938 3.138567 39 H 4.673291 7.271879 3.372147 7.420730 4.257632 40 H 5.014880 8.509362 2.162193 9.983301 6.292918 41 H 5.752472 9.428400 2.144692 9.837585 5.504524 42 H 1.081204 6.933270 5.138546 8.219843 3.149161 43 H 7.602234 1.080621 9.816620 2.946992 8.460027 44 H 3.135160 8.472856 6.176517 8.523571 1.081474 45 H 8.938757 2.724627 11.328473 2.165072 9.361499 46 H 7.495424 4.041940 8.879626 2.146510 7.179416 47 H 10.709690 5.065162 13.184784 3.407462 10.753457 48 H 9.557834 5.899373 11.170654 3.408667 8.934192 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701889 5.033289 6.817909 6.267545 7.067033 34 H 7.053715 6.561725 8.284143 7.868283 8.649468 35 H 6.246458 4.652243 7.182039 5.841673 7.013059 36 H 7.700585 6.336380 8.755500 7.577694 8.706256 37 H 6.539010 5.499025 7.627068 6.752658 7.724409 38 H 6.922316 5.333485 7.787599 6.409637 7.568120 39 H 8.795616 7.042526 9.686071 8.119178 9.389364 40 H 11.140722 10.255897 12.380699 11.587571 12.590580 41 H 11.208405 9.504657 12.145449 10.585473 11.866431 42 H 9.152796 8.599504 10.284862 9.794095 10.582095 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590804 8.255306 10.319917 9.086044 10.091671 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387723 3.255226 0.000000 34 H 10.014008 2.600323 1.779291 0.000000 35 H 8.253206 3.058780 4.263547 4.742528 0.000000 36 H 9.983781 2.497023 4.715378 4.521864 1.776177 37 H 9.030444 2.473889 4.856452 4.871169 1.774211 38 H 8.739412 4.031682 2.596255 3.461022 3.486424 39 H 10.539906 4.317398 4.524859 4.582936 3.537711 40 H 13.949303 4.492491 6.144177 4.647854 6.435120 41 H 13.012461 5.803935 6.595763 6.117200 5.550284 42 H 11.860647 4.892954 3.583636 2.543196 6.828781 43 H 6.630069 5.142330 4.653331 5.377857 5.923688 44 H 11.080705 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852281 7.031744 6.730739 46 H 4.595074 5.569001 4.603938 6.095366 3.760390 47 H 2.674790 8.952424 7.677661 9.100733 8.212674 48 H 2.674673 8.044445 6.794616 8.420406 6.039901 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164093 4.705039 2.406571 0.000000 40 H 4.929339 6.131872 6.047393 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344261 4.655062 43 H 6.816021 5.599294 6.650646 8.332475 9.349277 44 H 7.244548 8.325995 3.662060 4.639135 7.108604 45 H 8.028952 6.785731 7.414487 9.288299 11.167959 46 H 5.482136 4.845354 4.478952 6.044091 9.511422 47 H 9.751561 8.559775 8.797390 10.735303 13.276253 48 H 7.808069 7.139009 6.533363 8.108671 11.938656 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473610 7.597081 0.000000 44 H 5.766184 4.166474 9.281416 0.000000 45 H 11.638151 9.138504 2.245587 10.004389 0.000000 46 H 8.497659 8.098907 4.796304 7.573847 4.297090 47 H 13.190349 11.064172 4.696871 11.209106 2.451696 48 H 10.539240 10.243428 6.345035 9.119097 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642305455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2453 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000451 -0.000002899 -0.000001978 2 9 0.000000300 -0.000002227 -0.000000745 3 9 -0.000000128 0.000001187 -0.000000229 4 8 -0.000000163 0.000001351 0.000000564 5 7 0.000000006 -0.000001055 0.000002707 6 7 0.000000046 -0.000000197 -0.000001273 7 7 -0.000000244 0.000000297 0.000003501 8 7 -0.000000114 -0.000001100 0.000004783 9 7 -0.000000317 0.000002444 0.000000029 10 6 -0.000000004 0.000000032 0.000000077 11 6 0.000000157 -0.000000366 -0.000001536 12 6 0.000000089 -0.000001303 0.000001206 13 6 -0.000000040 0.000000327 -0.000000005 14 6 0.000000035 0.000001022 -0.000002657 15 6 0.000000161 -0.000000983 -0.000001547 16 6 0.000000108 -0.000000808 -0.000000378 17 6 -0.000000233 0.000001789 0.000000285 18 6 0.000000219 -0.000001057 -0.000001324 19 6 0.000000088 -0.000000549 -0.000000491 20 6 -0.000000263 0.000002091 0.000000239 21 6 -0.000000007 -0.000001817 0.000003530 22 6 0.000000400 -0.000002567 -0.000001673 23 6 -0.000000088 0.000000915 -0.000000158 24 6 0.000000107 -0.000000324 -0.000001050 25 6 -0.000000321 0.000000168 0.000004794 26 6 0.000000204 -0.000001153 -0.000001140 27 6 -0.000000116 0.000001233 -0.000000671 28 6 0.000000082 -0.000000458 -0.000000821 29 6 -0.000000252 0.000001958 -0.000000444 30 6 -0.000000124 0.000001105 -0.000000469 31 6 -0.000000076 0.000001903 -0.000000281 32 1 0.000000264 -0.000001281 -0.000002003 33 1 0.000000087 -0.000001411 0.000001342 34 1 0.000000226 -0.000002383 0.000000797 35 1 -0.000000097 0.000001929 -0.000002265 36 1 -0.000000018 0.000001444 -0.000002714 37 1 0.000000134 0.000000683 -0.000003820 38 1 -0.000000258 0.000001405 0.000001693 39 1 -0.000000339 0.000002688 0.000000604 40 1 0.000000213 -0.000001468 -0.000000797 41 1 -0.000000396 0.000003227 0.000000485 42 1 0.000000149 -0.000002921 0.000003167 43 1 0.000000515 -0.000003487 -0.000001829 44 1 -0.000000431 0.000001020 0.000005650 45 1 0.000000347 -0.000002366 -0.000001443 46 1 -0.000000192 0.000001876 -0.000000632 47 1 0.000000185 -0.000001092 -0.000000948 48 1 -0.000000353 0.000003174 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001528 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 0.000000013 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= 5.00D-12 DEPred=-6.15D-12 R=-8.13D-01 Trust test=-8.13D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.31301569D-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= 6.91405992D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 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2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 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1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98665 -0.00000 0.00000 -0.00000 -0.00000 -0.98665 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91647 0.00000 0.00000 -0.00000 -0.00000 1.91647 D64 -1.25244 0.00000 0.00000 -0.00000 -0.00000 -1.25244 D65 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0.00000 -3.14147 D102 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000005 0.000004 NO Predicted change in Energy=-2.729269D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699212 2.560516 2 9 0 -3.564199 -1.141117 1.726127 3 9 0 -6.997829 -1.095855 -1.446810 4 8 0 -0.865133 0.299083 -1.248629 5 7 0 -2.138669 2.031015 0.744880 6 7 0 1.551827 -1.018688 0.226085 7 7 0 -1.836888 2.740387 -0.362855 8 7 0 -3.519334 3.728127 0.763264 9 7 0 8.662014 0.908828 -1.677654 10 6 0 -1.555348 -0.206463 -0.134782 11 6 0 -0.883258 -1.559381 0.254237 12 6 0 -1.436213 0.798080 1.034067 13 6 0 -3.029948 -0.451160 -0.476840 14 6 0 -0.800266 -2.502925 -0.946756 15 6 0 0.480486 -1.380404 0.864388 16 6 0 -3.962136 -0.902160 0.458148 17 6 0 -3.507678 -0.230959 -1.770222 18 6 0 2.651604 -0.963635 1.052163 19 6 0 -5.296488 -1.126404 0.164195 20 6 0 -4.838472 -0.442003 -2.116400 21 6 0 -3.143230 2.630377 1.400096 22 6 0 2.402606 -1.301831 2.359319 23 6 0 -5.711753 -0.886718 -1.136778 24 6 0 3.948687 -0.565170 0.487657 25 6 0 -2.694740 3.745795 -0.308756 26 6 0 5.110014 -0.509879 1.272876 27 6 0 4.036699 -0.229469 -0.871105 28 6 0 6.322527 -0.131846 0.722068 29 6 0 5.244338 0.150051 -1.433797 30 6 0 6.396684 0.201001 -0.638261 31 6 0 7.645450 0.591221 -1.211224 32 1 0 -1.524018 -2.012515 1.016884 33 1 0 -0.379395 1.029941 1.189477 34 1 0 -1.852695 0.390292 1.955056 35 1 0 -0.145849 -2.084482 -1.712879 36 1 0 -1.791235 -2.664044 -1.378785 37 1 0 -0.399253 -3.470741 -0.634967 38 1 0 -1.068402 1.252683 -1.303753 39 1 0 -2.801787 0.108795 -2.519681 40 1 0 -5.983364 -1.475448 0.925916 41 1 0 -5.196851 -0.267921 -3.124658 42 1 0 -3.555710 2.243213 2.321490 43 1 0 3.085091 -1.341524 3.196206 44 1 0 -2.716487 4.514502 -1.069152 45 1 0 5.073577 -0.764761 2.326765 46 1 0 3.139873 -0.270717 -1.478717 47 1 0 7.214264 -0.092896 1.338396 48 1 0 5.301295 0.407753 -2.486042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595135 4.267119 6.292463 0.000000 5 N 5.055928 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712127 3.122979 4.815558 7 N 5.912215 4.734293 6.521275 2.772881 1.349577 8 N 7.136070 4.963734 6.344696 4.780255 2.187867 9 N 9.345861 12.855671 15.789323 9.556274 11.125768 10 C 3.848772 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653935 2.961040 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918409 4.078989 6.374927 2.818968 5.020913 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222133 1.350269 3.589125 3.734635 3.465655 17 C 6.248920 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968647 4.388114 5.657656 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395839 4.108229 2.353443 4.133964 4.646685 21 C 5.937879 3.808895 6.070224 4.200048 1.340778 22 C 1.710430 6.002459 10.143827 5.124288 5.859817 23 C 7.489977 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636031 11.128792 5.189845 6.622858 25 C 7.053740 5.364571 6.576726 4.013807 2.088021 26 C 4.698073 8.708953 12.423362 6.535656 7.699242 27 C 4.973001 8.083957 11.083450 4.944679 6.771733 28 C 6.072589 9.988699 13.530160 7.465374 8.733288 29 C 6.289888 9.446828 12.305410 6.114093 7.924232 30 C 6.761257 10.325250 13.481416 7.288083 8.838228 31 C 8.185532 11.716879 14.742027 8.515678 10.081087 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256723 3.891589 7.434561 2.591227 2.072404 34 H 3.393054 2.308001 6.344583 3.353684 2.058709 35 H 4.383494 4.939820 6.928045 2.532642 5.191264 36 H 4.786744 3.886282 5.438058 3.107205 5.164712 37 H 3.830528 4.584626 7.059772 3.847752 5.932863 38 H 5.192029 4.597767 6.379201 0.976581 2.438886 39 H 6.457626 4.491152 4.495443 2.324308 3.846039 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351586 5.192123 2.596954 4.754446 5.441591 42 H 5.843733 3.436309 6.098988 4.874894 2.130430 43 H 2.445228 6.812808 11.103298 6.168665 6.683613 44 H 7.988085 6.365394 7.067434 4.607546 3.129264 45 H 4.428417 8.666810 12.651813 7.013095 7.895266 46 H 4.905284 7.481524 10.171278 4.051875 6.172954 47 H 6.770906 10.836253 14.517125 8.492527 9.609403 48 H 7.114107 9.936718 12.434199 6.290298 8.272056 6 7 8 9 10 6 N 0.000000 7 N 5.095183 0.000000 8 N 6.966886 2.252643 0.000000 9 N 7.608830 10.738261 12.739379 0.000000 10 C 3.231791 2.969042 4.488288 10.393210 0.000000 11 C 2.494550 4.447271 5.930071 10.046714 1.559945 12 C 3.589131 2.425797 3.605261 10.456571 1.545803 13 C 4.669995 3.409158 4.386776 11.831884 1.533403 14 C 3.018419 5.376602 7.010243 10.085088 2.550135 15 C 1.298477 4.884391 6.488904 8.867917 2.553644 16 C 5.520074 4.296379 4.661408 12.930989 2.574527 17 C 5.495848 3.687970 4.700325 12.223300 2.546930 18 C 1.376571 5.989042 7.757356 6.861708 4.436282 19 C 6.849442 5.215236 5.204193 14.225834 3.864169 20 C 6.830500 4.712965 5.236657 13.574990 3.842030 21 C 6.061150 2.196960 1.323656 12.320717 3.595119 22 C 2.314018 6.459339 7.932039 7.769450 4.804765 23 C 7.391509 5.363714 5.451024 14.495575 4.329254 24 C 2.453372 6.717362 8.618567 5.392281 5.550721 25 C 6.404661 1.322755 1.352588 11.785504 4.116895 26 C 3.743709 7.842149 9.627360 4.830638 6.819136 27 C 2.828653 6.601317 8.684893 4.831126 5.640363 28 C 4.877711 8.717960 10.571817 3.509255 7.924688 29 C 4.213762 7.615807 9.717595 3.509376 6.931830 30 C 5.070244 8.620675 10.617547 2.590961 7.978366 31 C 6.464511 9.759783 11.763978 1.162684 9.297834 32 H 3.327744 4.958997 6.082810 10.933893 2.142228 33 H 2.975673 2.731235 4.161860 9.485894 2.159913 34 H 4.070054 3.300896 3.916529 11.136632 2.193617 35 H 2.788835 5.287867 7.162270 9.302666 2.829140 36 H 4.056953 5.499280 6.959494 11.051024 2.764578 37 H 3.249721 6.381141 7.969546 10.118023 3.498893 38 H 3.790136 1.920709 4.050611 9.743666 1.932024 39 H 5.269194 3.536694 4.938843 11.522490 2.709380 40 H 7.581391 6.052063 5.759782 15.064874 4.726809 41 H 7.572040 5.288367 5.822233 13.983801 4.712078 42 H 6.412305 3.226026 2.152757 12.924647 4.004451 43 H 3.358086 7.318114 8.674042 7.740844 5.823875 44 H 7.107203 2.102387 2.149581 11.951629 4.950636 45 H 4.108536 8.202113 9.821849 5.631443 7.093206 46 H 2.446978 5.922841 8.084694 5.650216 4.884198 47 H 5.844444 9.635617 11.407942 3.492276 8.893214 48 H 4.842404 7.804022 9.969272 3.492706 7.274562 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431820 22 C 3.910831 4.571919 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581591 7.045892 5.325879 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679886 8.326099 6.620454 4.728341 27 C 5.219294 5.885431 7.081107 5.345143 4.121072 28 C 7.360710 7.820495 9.434412 7.690329 5.975667 29 C 6.581720 7.151227 8.351109 6.619118 5.506199 30 C 7.542747 8.031653 9.450542 7.694314 6.305568 31 C 8.916923 9.357388 10.751278 8.998544 7.715710 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829856 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746069 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144830 5.084999 3.426304 5.605989 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920042 6.387467 5.616460 43 H 4.944738 5.449306 7.188721 5.797326 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818424 8.580540 6.945444 4.859430 46 H 4.566111 5.328881 6.253240 4.559652 3.714012 47 H 8.300352 8.701564 10.409962 8.675417 6.872127 48 H 7.044675 7.611671 8.613027 6.933289 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286139 6.827744 4.503041 4.967808 22 C 6.654632 7.289123 1.372965 8.007833 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797890 1.469647 9.267840 9.165721 25 C 4.878311 4.314084 7.253566 5.543563 5.039923 26 C 9.117103 9.143459 2.509659 10.483538 10.510194 27 C 8.136386 7.597765 2.481218 9.433171 8.964630 28 C 10.316847 10.141708 3.778426 11.674839 11.520460 29 C 9.457577 8.766762 3.760659 10.737407 10.123218 30 C 10.474933 9.978191 4.270776 11.795601 11.350202 31 C 11.821719 11.197353 5.699034 13.127672 12.559268 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891523 4.123423 4.789264 4.167404 5.117063 35 H 4.547009 3.839365 4.089927 5.565106 4.988113 36 H 3.345351 3.003215 5.342258 4.126975 3.842811 37 H 4.526217 4.631122 4.294150 5.487940 5.574456 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781835 7.101113 4.363319 5.343289 43 H 7.573203 8.328467 2.219827 8.915730 9.582055 44 H 5.764071 4.861778 7.957786 6.324347 5.492404 45 H 9.227932 9.524084 2.744106 10.599328 10.867135 46 H 7.388417 6.654058 2.669062 8.637335 8.005622 47 H 11.240181 11.164345 4.653813 12.608164 12.542964 48 H 9.807920 8.861059 4.628224 11.031337 10.182024 21 22 23 24 25 21 C 0.000000 22 C 6.865760 0.000000 23 C 5.040139 8.845215 0.000000 24 C 7.831944 2.536958 9.801341 0.000000 25 C 2.089372 7.653762 5.590006 7.959511 0.000000 26 C 8.831389 3.022847 11.093200 1.402964 9.029203 27 C 8.055337 3.775693 9.774194 1.402382 7.837808 28 C 9.883833 4.406272 12.200370 2.424425 9.869640 29 C 9.194252 4.956927 11.009043 2.425332 8.787721 30 C 10.053195 5.215040 12.167411 2.801321 9.763612 31 C 11.285954 6.619655 13.438925 4.229597 10.848286 32 H 4.932053 4.210175 4.841777 5.685542 6.023790 33 H 3.200709 3.813820 6.125283 4.665751 3.870579 34 H 2.644134 4.597205 5.107105 6.059884 4.134403 35 H 6.395686 4.867233 5.722396 4.890388 6.516175 36 H 6.130332 5.780774 4.311371 6.390272 6.561046 37 H 6.992463 4.639001 5.928882 5.348571 7.579846 38 H 3.676106 5.656105 5.115235 5.628936 3.138567 39 H 4.673287 7.271878 3.372147 7.420728 4.257630 40 H 5.014879 8.509364 2.162193 9.983301 6.292920 41 H 5.752468 9.428399 2.144692 9.837583 5.504523 42 H 1.081204 6.933274 5.138542 8.219849 3.149161 43 H 7.602236 1.080621 9.816622 2.946992 8.460024 44 H 3.135160 8.472853 6.176518 8.523571 1.081474 45 H 8.938770 2.724627 11.328476 2.165072 9.361508 46 H 7.495419 4.041940 8.879621 2.146510 7.179407 47 H 10.709702 5.065162 13.184785 3.407462 10.753466 48 H 9.557831 5.899373 11.170649 3.408667 8.934186 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074162 7.516193 8.389080 33 H 5.701896 5.033289 6.817916 6.267547 7.067037 34 H 7.053722 6.561726 8.284150 7.868285 8.649472 35 H 6.246455 4.652243 7.182036 5.841672 7.013057 36 H 7.700582 6.336379 8.755498 7.577693 8.706254 37 H 6.539006 5.499025 7.627063 6.752658 7.724407 38 H 6.922316 5.333480 7.787599 6.409633 7.568118 39 H 8.795615 7.042522 9.686070 8.119173 9.389361 40 H 11.140724 10.255896 12.380701 11.587570 12.590580 41 H 11.208404 9.504653 12.145447 10.585468 11.866428 42 H 9.152807 8.599505 10.284873 9.794097 10.582102 43 H 2.913957 4.322643 4.250373 5.322036 5.296147 44 H 9.590809 8.255301 10.319922 9.086040 10.091672 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387728 3.255225 0.000000 34 H 10.014013 2.600322 1.779291 0.000000 35 H 8.253204 3.058780 4.263549 4.742529 0.000000 36 H 9.983779 2.497023 4.715378 4.521863 1.776177 37 H 9.030441 2.473889 4.856453 4.871169 1.774211 38 H 8.739411 4.031682 2.596255 3.461022 3.486425 39 H 10.539902 4.317400 4.524859 4.582935 3.537711 40 H 13.949303 4.492492 6.144176 4.647853 6.435118 41 H 13.012457 5.803937 6.595763 6.117199 5.550282 42 H 11.860654 4.892953 3.583637 2.543197 6.828779 43 H 6.630069 5.142330 4.653329 5.377859 5.923688 44 H 11.080706 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852290 7.031754 6.730736 46 H 4.595074 5.569000 4.603936 6.095365 3.760392 47 H 2.674790 8.952423 7.677670 9.100741 8.212671 48 H 2.674674 8.044444 6.794616 8.420406 6.039900 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705040 2.406571 0.000000 40 H 4.929336 6.131871 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344257 4.655059 43 H 6.816022 5.599295 6.650642 8.332474 9.349279 44 H 7.244549 8.325995 3.662060 4.639134 7.108607 45 H 8.028949 6.785725 7.414489 9.288299 11.167963 46 H 5.482137 4.845357 4.478944 6.044085 9.511419 47 H 9.751558 8.559769 8.797391 10.735302 13.276256 48 H 7.808069 7.139009 6.533357 8.108665 11.938653 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473610 7.597084 0.000000 44 H 5.766184 4.166474 9.281413 0.000000 45 H 11.638151 9.138519 2.245587 10.004398 0.000000 46 H 8.497653 8.098904 4.796304 7.573838 4.297090 47 H 13.190348 11.064186 4.696872 11.209113 2.451697 48 H 10.539234 10.243428 6.345035 9.119090 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642515381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 46. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 46. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000447 -0.000002911 -0.000001902 2 9 0.000000300 -0.000002229 -0.000000723 3 9 -0.000000102 0.000001191 -0.000000220 4 8 -0.000000207 0.000001364 0.000000552 5 7 0.000000073 -0.000001002 0.000002570 6 7 0.000000127 -0.000000158 -0.000001258 7 7 -0.000000304 0.000000246 0.000003588 8 7 -0.000000170 -0.000001001 0.000004780 9 7 -0.000000243 0.000002472 -0.000000003 10 6 0.000000019 0.000000052 0.000000094 11 6 0.000000120 -0.000000368 -0.000001578 12 6 0.000000036 -0.000001245 0.000001237 13 6 -0.000000018 0.000000329 -0.000000009 14 6 0.000000035 0.000001001 -0.000002656 15 6 0.000000208 -0.000001000 -0.000001534 16 6 0.000000084 -0.000000815 -0.000000392 17 6 -0.000000242 0.000001783 0.000000274 18 6 0.000000194 -0.000001061 -0.000001312 19 6 0.000000089 -0.000000545 -0.000000504 20 6 -0.000000260 0.000002089 0.000000253 21 6 0.000000040 -0.000001900 0.000003585 22 6 0.000000391 -0.000002574 -0.000001759 23 6 -0.000000098 0.000000919 -0.000000159 24 6 0.000000098 -0.000000334 -0.000001025 25 6 -0.000000250 0.000000096 0.000004766 26 6 0.000000190 -0.000001134 -0.000001186 27 6 -0.000000117 0.000001222 -0.000000681 28 6 0.000000090 -0.000000434 -0.000000881 29 6 -0.000000178 0.000001957 -0.000000425 30 6 -0.000000035 0.000001132 -0.000000481 31 6 -0.000000308 0.000001825 -0.000000180 32 1 0.000000254 -0.000001288 -0.000001997 33 1 0.000000076 -0.000001416 0.000001336 34 1 0.000000232 -0.000002387 0.000000802 35 1 -0.000000092 0.000001939 -0.000002262 36 1 -0.000000020 0.000001445 -0.000002711 37 1 0.000000136 0.000000678 -0.000003816 38 1 -0.000000251 0.000001397 0.000001678 39 1 -0.000000336 0.000002686 0.000000601 40 1 0.000000216 -0.000001465 -0.000000798 41 1 -0.000000393 0.000003227 0.000000486 42 1 0.000000136 -0.000002920 0.000003193 43 1 0.000000478 -0.000003490 -0.000001855 44 1 -0.000000441 0.000001032 0.000005643 45 1 0.000000355 -0.000002349 -0.000001434 46 1 -0.000000170 0.000001865 -0.000000614 47 1 0.000000162 -0.000001079 -0.000000955 48 1 -0.000000354 0.000003158 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 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 0.000000022 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 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-8.37332855D-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= 6.91405991D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79357 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 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2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09579 -0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12183 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02478 0.00000 0.00000 0.00001 0.00001 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00001 -0.00001 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 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1.13859 0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98665 0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11719 D61 1.06334 -0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91647 -0.00000 0.00000 -0.00002 -0.00002 1.91645 D64 -1.25244 -0.00000 0.00000 -0.00001 -0.00001 -1.25246 D65 -2.18632 -0.00000 0.00000 -0.00002 -0.00002 -2.18634 D66 0.92795 0.00000 0.00000 -0.00001 -0.00001 0.92794 D67 -0.12140 -0.00000 0.00000 -0.00002 -0.00002 -0.12142 D68 2.99287 0.00000 0.00000 -0.00001 -0.00001 2.99286 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00001 -0.00001 -0.00207 D89 -3.12417 -0.00000 0.00000 -0.00009 -0.00009 -3.12426 D90 0.01760 -0.00000 0.00000 -0.00009 -0.00009 0.01751 D91 0.01581 -0.00000 0.00000 -0.00010 -0.00010 0.01571 D92 -3.12560 -0.00000 0.00000 -0.00010 -0.00010 -3.12570 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00001 0.00001 3.14026 D112 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.484355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699202 2.560502 2 9 0 -3.564197 -1.141147 1.726114 3 9 0 -6.997830 -1.095850 -1.446819 4 8 0 -0.865139 0.299107 -1.248623 5 7 0 -2.138681 2.031009 0.744908 6 7 0 1.551831 -1.018686 0.226070 7 7 0 -1.836906 2.740395 -0.362820 8 7 0 -3.519347 3.728121 0.763319 9 7 0 8.662038 0.908778 -1.677654 10 6 0 -1.555352 -0.206456 -0.134782 11 6 0 -0.883255 -1.559376 0.254219 12 6 0 -1.436221 0.798073 1.034079 13 6 0 -3.029950 -0.451155 -0.476844 14 6 0 -0.800261 -2.502904 -0.946786 15 6 0 0.480488 -1.380401 0.864372 16 6 0 -3.962136 -0.902172 0.458139 17 6 0 -3.507682 -0.230937 -1.770221 18 6 0 2.651605 -0.963627 1.052152 19 6 0 -5.296487 -1.126417 0.164184 20 6 0 -4.838477 -0.441981 -2.116401 21 6 0 -3.143239 2.630363 1.400137 22 6 0 2.402603 -1.301820 2.359308 23 6 0 -5.711755 -0.886713 -1.136785 24 6 0 3.948691 -0.565169 0.487649 25 6 0 -2.694758 3.745801 -0.308705 26 6 0 5.109992 -0.509767 1.272899 27 6 0 4.036734 -0.229588 -0.871141 28 6 0 6.322510 -0.131747 0.722093 29 6 0 5.244378 0.149918 -1.433831 30 6 0 6.396698 0.200976 -0.638265 31 6 0 7.645470 0.591182 -1.211226 32 1 0 -1.524013 -2.012522 1.016860 33 1 0 -0.379404 1.029936 1.189493 34 1 0 -1.852702 0.390271 1.955063 35 1 0 -0.145845 -2.084450 -1.712904 36 1 0 -1.791229 -2.664020 -1.378817 37 1 0 -0.399246 -3.470724 -0.635009 38 1 0 -1.068412 1.252707 -1.303735 39 1 0 -2.801793 0.108831 -2.519677 40 1 0 -5.983361 -1.475475 0.925900 41 1 0 -5.196857 -0.267885 -3.124657 42 1 0 -3.555714 2.243188 2.321528 43 1 0 3.085087 -1.341518 3.196196 44 1 0 -2.716509 4.514517 -1.069092 45 1 0 5.073529 -0.764544 2.326812 46 1 0 3.139928 -0.270919 -1.478777 47 1 0 7.214227 -0.092709 1.338446 48 1 0 5.301360 0.407524 -2.486098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430593 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055907 3.613507 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712130 3.122985 4.815570 7 N 5.912196 4.734295 6.521270 2.772880 1.349577 8 N 7.136046 4.963744 6.344703 4.780258 2.187867 9 N 9.345860 12.855685 15.789341 9.556300 11.125814 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906575 14 C 3.918418 4.078986 6.374928 2.818968 5.020914 15 C 1.746932 4.142380 7.832485 3.015991 4.302562 16 C 5.222125 1.350269 3.589125 3.734635 3.465657 17 C 6.248914 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254753 9.968648 4.388115 5.657658 19 C 6.530297 2.332526 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133965 4.646683 21 C 5.937856 3.808905 6.070231 4.200051 1.340778 22 C 1.710430 6.002454 10.143825 5.124282 5.859804 23 C 7.489972 3.587887 1.339347 4.990828 4.982041 24 C 3.975775 7.636035 11.128797 5.189852 6.622871 25 C 7.053718 5.364576 6.576726 4.013808 2.088021 26 C 4.698070 8.708937 12.423354 6.535636 7.699193 27 C 4.973003 8.083985 11.083475 4.944731 6.771829 28 C 6.072587 9.988689 13.530157 7.465363 8.733258 29 C 6.289890 9.446856 12.305437 6.114144 7.924328 30 C 6.761256 10.325261 13.481429 7.288103 8.838263 31 C 8.185532 11.716891 14.742043 8.515701 10.081129 32 H 2.767224 2.329095 6.072288 3.303053 4.099015 33 H 3.256700 3.891589 7.434559 2.591228 2.072404 34 H 3.393035 2.308002 6.344581 3.353684 2.058709 35 H 4.383501 4.939818 6.928047 2.532643 5.191266 36 H 4.786751 3.886278 5.438058 3.107204 5.164711 37 H 3.830545 4.584620 7.059772 3.847753 5.932864 38 H 5.192016 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846037 40 H 6.933694 2.569918 2.608267 5.837285 5.206703 41 H 8.351582 5.192123 2.596954 4.754447 5.441588 42 H 5.843709 3.436322 6.098999 4.874898 2.130430 43 H 2.445228 6.812802 11.103295 6.168659 6.683600 44 H 7.988064 6.365398 7.067433 4.607547 3.129264 45 H 4.428414 8.666774 12.651790 7.013050 7.895158 46 H 4.905288 7.481572 10.171317 4.051970 6.173116 47 H 6.770903 10.836232 14.517113 8.492502 9.609337 48 H 7.114109 9.936760 12.434240 6.290374 8.272201 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966897 2.252643 0.000000 9 N 7.608832 10.738316 12.739434 0.000000 10 C 3.231797 2.969041 4.488291 10.393231 0.000000 11 C 2.494550 4.447270 5.930074 10.046718 1.559945 12 C 3.589142 2.425797 3.605261 10.456605 1.545803 13 C 4.669999 3.409156 4.386782 11.831904 1.533403 14 C 3.018415 5.376601 7.010247 10.085080 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296378 4.661417 12.931006 2.574527 17 C 5.495853 3.687964 4.700330 12.223322 2.546930 18 C 1.376571 5.989045 7.757356 6.861708 4.436283 19 C 6.849445 5.215234 5.204202 14.225850 3.864169 20 C 6.830504 4.712959 5.236663 13.575012 3.842030 21 C 6.061161 2.196959 1.323656 12.320764 3.595122 22 C 2.314018 6.459328 7.932022 7.769448 4.804760 23 C 7.391513 5.363710 5.451031 14.495594 4.329254 24 C 2.453373 6.717379 8.618580 5.392281 5.550728 25 C 6.404673 1.322755 1.352588 11.785565 4.116896 26 C 3.743710 7.842099 9.627297 4.830637 6.819118 27 C 2.828655 6.601427 8.685003 4.831126 5.640406 28 C 4.877713 8.717930 10.571775 3.509255 7.924678 29 C 4.213765 7.615919 9.717710 3.509376 6.931872 30 C 5.070246 8.620717 10.617586 2.590961 7.978383 31 C 6.464513 9.759834 11.764027 1.162684 9.297853 32 H 3.327743 4.958996 6.082814 10.933894 2.142228 33 H 2.975686 2.731237 4.161858 9.485931 2.159913 34 H 4.070064 3.300896 3.916529 11.136662 2.193617 35 H 2.788830 5.287867 7.162274 9.302658 2.829141 36 H 4.056949 5.499276 6.959498 11.051017 2.764577 37 H 3.249715 6.381140 7.969549 10.118004 3.498893 38 H 3.790145 1.920708 4.050613 9.743704 1.932024 39 H 5.269199 3.536688 4.938846 11.522515 2.709381 40 H 7.581394 6.052061 5.759792 15.064889 4.726809 41 H 7.572044 5.288360 5.822238 13.983823 4.712078 42 H 6.412314 3.226026 2.152757 12.924688 4.004456 43 H 3.358086 7.318103 8.674023 7.740841 5.823870 44 H 7.107215 2.102387 2.149581 11.951696 4.950637 45 H 4.108536 8.202002 9.821714 5.631443 7.093164 46 H 2.446980 5.923027 8.084878 5.650215 4.884274 47 H 5.844445 9.635548 11.407853 3.492276 8.893191 48 H 4.842407 7.804193 9.969450 3.492706 7.274624 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570816 3.635095 1.396263 3.629051 4.916081 18 C 3.672445 4.451318 5.905974 4.275571 2.218719 19 C 4.435333 4.400231 2.450324 4.831669 5.824793 20 C 4.744701 4.799855 2.441106 4.682157 6.169037 21 C 4.896383 2.530849 3.609937 6.111304 5.431820 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174065 6.526272 24 C 4.938688 5.581603 7.045898 5.325877 3.582591 25 C 5.634122 3.475067 4.213676 6.560685 6.142984 26 C 6.169149 6.679849 8.326085 6.620475 4.728341 27 C 5.219297 5.885506 7.081143 5.345110 4.121075 28 C 7.360712 7.820473 9.434404 7.690345 5.975668 29 C 6.581724 7.151300 8.351145 6.619089 5.506202 30 C 7.542750 8.031680 9.450557 7.694308 6.305570 31 C 8.916926 9.357419 10.751296 8.998537 7.715712 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762937 1.089940 2.829856 4.230701 3.125486 35 H 2.165422 4.185681 3.537451 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440970 37 H 2.162925 4.699340 4.007919 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782054 3.746069 39 H 3.762739 3.868982 2.130447 3.647092 4.943983 40 H 5.144830 5.084998 3.426304 5.605988 6.464841 41 H 5.629557 5.707340 3.426366 5.391520 7.027253 42 H 5.086776 2.870215 3.920050 6.387472 5.616460 43 H 4.944737 5.449296 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010679 7.275381 6.979193 45 H 6.356940 6.818341 8.580506 6.945485 4.859428 46 H 4.566115 5.329008 6.253300 4.559590 3.714017 47 H 8.300353 8.701515 10.409943 8.675444 6.872127 48 H 7.044678 7.611778 8.613081 6.933242 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758262 1.391184 8.149428 2.424726 0.000000 21 C 3.746566 4.286144 6.827744 4.503049 4.967813 22 C 6.654627 7.289120 1.372965 8.007829 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797896 1.469648 9.267845 9.165728 25 C 4.878314 4.314084 7.253568 5.543566 5.039922 26 C 9.117089 9.143448 2.509658 10.483526 10.510184 27 C 8.136416 7.597800 2.481219 9.433197 8.964661 28 C 10.316839 10.141703 3.778426 11.674833 11.520456 29 C 9.457608 8.766799 3.760660 10.737436 10.123251 30 C 10.474945 9.978208 4.270776 11.795613 11.350217 31 C 11.821734 11.197373 5.699034 13.127686 12.559287 32 H 2.736693 3.857047 4.305487 3.967846 4.823857 33 H 4.135685 4.487297 3.630452 5.466152 5.742717 34 H 2.891522 4.123421 4.789267 4.167403 5.117061 35 H 4.547009 3.839368 4.089927 5.565106 4.988117 36 H 3.345348 3.003215 5.342258 4.126974 3.842812 37 H 4.526214 4.631123 4.294152 5.487937 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678408 4.781842 7.101112 4.363331 5.343298 43 H 7.573198 8.328463 2.219827 8.915725 9.582052 44 H 5.764074 4.861777 7.957788 6.324349 5.492402 45 H 9.227900 9.524054 2.744105 10.599300 10.867109 46 H 7.388467 6.654116 2.669064 8.637378 8.005671 47 H 11.240162 11.164329 4.653813 12.608148 12.542951 48 H 9.807966 8.861114 4.628225 11.031379 10.182073 21 22 23 24 25 21 C 0.000000 22 C 6.865744 0.000000 23 C 5.040146 8.845212 0.000000 24 C 7.831956 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590007 7.959526 0.000000 26 C 8.831332 3.022844 11.093190 1.402964 9.029144 27 C 8.055435 3.775694 9.774221 1.402382 7.837923 28 C 9.883795 4.406270 12.200366 2.424425 9.869602 29 C 9.194352 4.956927 11.009073 2.425332 8.787842 30 C 10.053229 5.215039 12.167425 2.801321 9.763656 31 C 11.285996 6.619654 13.438942 4.229597 10.848340 32 H 4.932056 4.210175 4.841778 5.685542 6.023791 33 H 3.200706 3.813806 6.125282 4.665764 3.870579 34 H 2.644133 4.597196 5.107103 6.059895 4.134403 35 H 6.395690 4.867238 5.722398 4.890385 6.516177 36 H 6.130335 5.780778 4.311371 6.390270 6.561045 37 H 6.992466 4.639012 5.928881 5.348567 7.579847 38 H 3.676108 5.656097 5.115234 5.628947 3.138568 39 H 4.673291 7.271875 3.372147 7.420736 4.257629 40 H 5.014888 8.509360 2.162193 9.983305 6.292923 41 H 5.752473 9.428398 2.144692 9.837590 5.504521 42 H 1.081204 6.933257 5.138553 8.219858 3.149161 43 H 7.602218 1.080621 9.816618 2.946991 8.460009 44 H 3.135160 8.472840 6.176518 8.523587 1.081474 45 H 8.938647 2.724623 11.328450 2.165072 9.361381 46 H 7.495584 4.041942 8.879665 2.146511 7.179601 47 H 10.709623 5.065158 13.184771 3.407462 10.753383 48 H 9.557985 5.899373 11.170693 3.408667 8.934374 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701852 5.033378 6.817890 6.267631 7.067068 34 H 7.053689 6.561792 8.284130 7.868349 8.649497 35 H 6.246476 4.652208 7.182052 5.841642 7.013051 36 H 7.700601 6.336351 8.755512 7.577667 8.706249 37 H 6.539043 5.498967 7.627090 6.752604 7.724393 38 H 6.922285 5.333559 7.787581 6.409710 7.568148 39 H 8.795603 7.042560 9.686065 8.119213 9.389380 40 H 11.140713 10.255920 12.380695 11.587595 12.590591 41 H 11.208396 9.504683 12.145445 10.585501 11.866444 42 H 9.152750 8.599594 10.284834 9.794188 10.582132 43 H 2.913953 4.322643 4.250369 5.322035 5.296144 44 H 9.590749 8.255423 10.319883 9.086170 10.091719 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387763 3.255224 0.000000 34 H 10.014041 2.600323 1.779291 0.000000 35 H 8.253197 3.058780 4.263550 4.742530 0.000000 36 H 9.983773 2.497023 4.715377 4.521862 1.776177 37 H 9.030424 2.473889 4.856454 4.871169 1.774211 38 H 8.739445 4.031681 2.596256 3.461022 3.486426 39 H 10.539925 4.317402 4.524859 4.582934 3.537715 40 H 13.949316 4.492492 6.144176 4.647852 6.435117 41 H 13.012477 5.803939 6.595762 6.117197 5.550286 42 H 11.860691 4.892958 3.583633 2.543196 6.828784 43 H 6.630066 5.142330 4.653317 5.377850 5.923692 44 H 11.080765 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852191 7.031677 6.730775 46 H 4.595074 5.568998 4.604084 6.095473 3.760321 47 H 2.674790 8.952426 7.677614 9.100697 8.212698 48 H 2.674674 8.044443 6.794737 8.420500 6.039851 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164096 4.705042 2.406569 0.000000 40 H 4.929334 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394267 7.166114 4.506690 5.344262 4.655073 43 H 6.816027 5.599306 6.650634 8.332471 9.349275 44 H 7.244548 8.325996 3.662061 4.639131 7.108609 45 H 8.028986 6.785799 7.414420 9.288269 11.167937 46 H 5.482084 4.845250 4.479085 6.044149 9.511458 47 H 9.751584 8.559817 8.797350 10.735287 13.276240 48 H 7.808026 7.138925 6.533476 8.108726 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217698 0.000000 43 H 10.473608 7.597065 0.000000 44 H 5.766181 4.166474 9.281398 0.000000 45 H 11.638128 9.138398 2.245580 10.004267 0.000000 46 H 8.497701 8.099054 4.796307 7.574041 4.297090 47 H 13.190336 11.064108 4.696866 11.209027 2.451696 48 H 10.539283 10.243568 6.345035 9.119294 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634692810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3541. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3137 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3541. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000509 -0.000003005 -0.000001968 2 9 0.000000282 -0.000002236 -0.000000712 3 9 -0.000000160 0.000001184 -0.000000248 4 8 -0.000000259 0.000001332 0.000000610 5 7 -0.000000167 -0.000000931 0.000002795 6 7 0.000000071 -0.000000286 -0.000001270 7 7 -0.000000127 0.000000266 0.000003392 8 7 -0.000000228 -0.000001250 0.000004943 9 7 -0.000000303 0.000002450 0.000000017 10 6 0.000000053 0.000000062 -0.000000006 11 6 0.000000132 -0.000000453 -0.000001506 12 6 0.000000097 -0.000001354 0.000001193 13 6 -0.000000041 0.000000353 0.000000061 14 6 0.000000019 0.000001012 -0.000002640 15 6 0.000000166 -0.000000783 -0.000001579 16 6 0.000000164 -0.000000764 -0.000000469 17 6 -0.000000212 0.000001779 0.000000318 18 6 0.000000241 -0.000001053 -0.000001371 19 6 0.000000036 -0.000000562 -0.000000523 20 6 -0.000000229 0.000002101 0.000000223 21 6 -0.000000005 -0.000001750 0.000003545 22 6 0.000000316 -0.000002513 -0.000001639 23 6 -0.000000058 0.000000898 -0.000000099 24 6 0.000000068 -0.000000345 -0.000001109 25 6 -0.000000219 0.000000155 0.000004753 26 6 0.000000198 -0.000001154 -0.000001157 27 6 -0.000000149 0.000001203 -0.000000588 28 6 0.000000071 -0.000000492 -0.000000792 29 6 -0.000000193 0.000001993 -0.000000437 30 6 -0.000000188 0.000001118 -0.000000547 31 6 -0.000000052 0.000001898 -0.000000279 32 1 0.000000254 -0.000001305 -0.000001995 33 1 0.000000097 -0.000001406 0.000001320 34 1 0.000000222 -0.000002368 0.000000784 35 1 -0.000000094 0.000001929 -0.000002258 36 1 0.000000008 0.000001438 -0.000002701 37 1 0.000000147 0.000000683 -0.000003821 38 1 -0.000000261 0.000001433 0.000001671 39 1 -0.000000337 0.000002692 0.000000594 40 1 0.000000229 -0.000001461 -0.000000789 41 1 -0.000000394 0.000003223 0.000000489 42 1 0.000000191 -0.000002894 0.000003082 43 1 0.000000509 -0.000003483 -0.000001829 44 1 -0.000000435 0.000001039 0.000005630 45 1 0.000000341 -0.000002364 -0.000001427 46 1 -0.000000175 0.000001892 -0.000000603 47 1 0.000000202 -0.000001091 -0.000000954 48 1 -0.000000339 0.000003169 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000027 Search for a local minimum. Step number 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= 6.78D-11 DEPred=-1.48D-11 R=-4.56D+00 Trust test=-4.56D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.06904822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55566 0.44434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79357 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.222449D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699207 2.560508 2 9 0 -3.564198 -1.141132 1.726120 3 9 0 -6.997830 -1.095853 -1.446816 4 8 0 -0.865137 0.299097 -1.248626 5 7 0 -2.138677 2.031012 0.744896 6 7 0 1.551829 -1.018686 0.226077 7 7 0 -1.836899 2.740392 -0.362835 8 7 0 -3.519344 3.728122 0.763295 9 7 0 8.662028 0.908798 -1.677655 10 6 0 -1.555350 -0.206458 -0.134782 11 6 0 -0.883256 -1.559377 0.254227 12 6 0 -1.436217 0.798077 1.034074 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800262 -2.502913 -0.946773 15 6 0 0.480487 -1.380402 0.864379 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507680 -0.230947 -1.770222 18 6 0 2.651605 -0.963630 1.052157 19 6 0 -5.296488 -1.126411 0.164189 20 6 0 -4.838474 -0.441991 -2.116401 21 6 0 -3.143237 2.630368 1.400119 22 6 0 2.402605 -1.301825 2.359312 23 6 0 -5.711754 -0.886716 -1.136782 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694752 3.745798 -0.308727 26 6 0 5.110002 -0.509817 1.272889 27 6 0 4.036719 -0.229535 -0.871125 28 6 0 6.322518 -0.131792 0.722082 29 6 0 5.244361 0.149976 -1.433816 30 6 0 6.396692 0.200986 -0.638263 31 6 0 7.645462 0.591198 -1.211225 32 1 0 -1.524015 -2.012518 1.016871 33 1 0 -0.379401 1.029940 1.189486 34 1 0 -1.852699 0.390281 1.955061 35 1 0 -0.145847 -2.084463 -1.712893 36 1 0 -1.791231 -2.664031 -1.378802 37 1 0 -0.399248 -3.470730 -0.634990 38 1 0 -1.068408 1.252697 -1.303743 39 1 0 -2.801790 0.108815 -2.519679 40 1 0 -5.983362 -1.475463 0.925907 41 1 0 -5.196854 -0.267902 -3.124658 42 1 0 -3.555714 2.243197 2.321511 43 1 0 3.085089 -1.341522 3.196200 44 1 0 -2.716502 4.514510 -1.069118 45 1 0 5.073551 -0.764640 2.326791 46 1 0 3.139904 -0.270829 -1.478750 47 1 0 7.214244 -0.092794 1.338423 48 1 0 5.301332 0.407626 -2.486073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595131 4.267119 6.292463 0.000000 5 N 5.055917 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122983 4.815565 7 N 5.912205 4.734293 6.521272 2.772881 1.349577 8 N 7.136058 4.963737 6.344698 4.780257 2.187867 9 N 9.345860 12.855680 15.789334 9.556290 11.125796 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653925 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906574 14 C 3.918413 4.078988 6.374927 2.818968 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649171 18 C 2.535307 6.254754 9.968648 4.388115 5.657658 19 C 6.530300 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937867 3.808898 6.070227 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124286 5.859811 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128795 5.189850 6.622866 25 C 7.053729 5.364572 6.576725 4.013808 2.088021 26 C 4.698071 8.708945 12.423358 6.535645 7.699217 27 C 4.973002 8.083973 11.083464 4.944709 6.771787 28 C 6.072588 9.988694 13.530159 7.465369 8.733273 29 C 6.289889 9.446844 12.305425 6.114122 7.924287 30 C 6.761257 10.325257 13.481423 7.288095 8.838249 31 C 8.185532 11.716887 14.742036 8.515692 10.081113 32 H 2.767224 2.329097 6.072287 3.303053 4.099015 33 H 3.256712 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308001 6.344583 3.353684 2.058709 35 H 4.383498 4.939819 6.928045 2.532643 5.191265 36 H 4.786747 3.886281 5.438058 3.107205 5.164712 37 H 3.830536 4.584624 7.059772 3.847753 5.932864 38 H 5.192023 4.597767 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441590 42 H 5.843721 3.436313 6.098993 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168662 6.683608 44 H 7.988075 6.365394 7.067432 4.607547 3.129264 45 H 4.428415 8.666791 12.651800 7.013071 7.895207 46 H 4.905287 7.481551 10.171300 4.051929 6.173045 47 H 6.770905 10.836242 14.517118 8.492514 9.609368 48 H 7.114108 9.936742 12.434222 6.290341 8.272138 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966893 2.252643 0.000000 9 N 7.608831 10.738294 12.739414 0.000000 10 C 3.231795 2.969041 4.488289 10.393222 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589138 2.425797 3.605261 10.456591 1.545803 13 C 4.669997 3.409157 4.386778 11.831896 1.533403 14 C 3.018417 5.376602 7.010245 10.085083 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296378 4.661411 12.930999 2.574527 17 C 5.495850 3.687967 4.700327 12.223313 2.546930 18 C 1.376571 5.989045 7.757358 6.861708 4.436283 19 C 6.849444 5.215234 5.204196 14.225843 3.864169 20 C 6.830502 4.712962 5.236659 13.575003 3.842030 21 C 6.061157 2.196960 1.323656 12.320746 3.595120 22 C 2.314018 6.459335 7.932031 7.769449 4.804763 23 C 7.391511 5.363712 5.451026 14.495586 4.329254 24 C 2.453373 6.717373 8.618576 5.392281 5.550725 25 C 6.404669 1.322755 1.352588 11.785542 4.116895 26 C 3.743709 7.842123 9.627327 4.830638 6.819127 27 C 2.828654 6.601380 8.684956 4.831126 5.640387 28 C 4.877712 8.717946 10.571797 3.509255 7.924683 29 C 4.213764 7.615871 9.717662 3.509376 6.931854 30 C 5.070245 8.620701 10.617572 2.590961 7.978376 31 C 6.464512 9.759814 11.764009 1.162684 9.297845 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975681 2.731236 4.161859 9.485916 2.159913 34 H 4.070059 3.300896 3.916529 11.136649 2.193617 35 H 2.788833 5.287867 7.162272 9.302662 2.829140 36 H 4.056951 5.499279 6.959495 11.051020 2.764578 37 H 3.249717 6.381140 7.969547 10.118011 3.498893 38 H 3.790142 1.920709 4.050612 9.743689 1.932024 39 H 5.269197 3.536691 4.938844 11.522504 2.709380 40 H 7.581393 6.052061 5.759785 15.064883 4.726809 41 H 7.572042 5.288363 5.822235 13.983814 4.712078 42 H 6.412310 3.226026 2.152757 12.924673 4.004453 43 H 3.358086 7.318110 8.674034 7.740843 5.823873 44 H 7.107211 2.102387 2.149581 11.951671 4.950637 45 H 4.108536 8.202053 9.821776 5.631443 7.093183 46 H 2.446979 5.922946 8.084798 5.650215 4.884241 47 H 5.844445 9.635581 11.407896 3.492276 8.893202 48 H 4.842406 7.804120 9.969374 3.492706 7.274597 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431820 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581598 7.045895 5.325877 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679866 8.326092 6.620465 4.728341 27 C 5.219296 5.885473 7.081127 5.345124 4.121074 28 C 7.360711 7.820484 9.434408 7.690338 5.975667 29 C 6.581722 7.151268 8.351129 6.619101 5.506201 30 C 7.542749 8.031669 9.450551 7.694310 6.305569 31 C 8.916925 9.357407 10.751289 8.998540 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125485 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616460 43 H 4.944737 5.449301 7.188719 5.797328 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818379 8.580521 6.945466 4.859429 46 H 4.566113 5.328952 6.253273 4.559618 3.714015 47 H 8.300353 8.701538 10.409952 8.675431 6.872127 48 H 7.044677 7.611732 8.613057 6.933263 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286141 6.827745 4.503044 4.967810 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918055 7.797893 1.469647 9.267843 9.165725 25 C 4.878311 4.314084 7.253569 5.543563 5.039922 26 C 9.117096 9.143453 2.509658 10.483531 10.510189 27 C 8.136404 7.597784 2.481219 9.433186 8.964647 28 C 10.316843 10.141706 3.778426 11.674836 11.520458 29 C 9.457595 8.766783 3.760659 10.737424 10.123236 30 C 10.474941 9.978201 4.270776 11.795608 11.350211 31 C 11.821728 11.197364 5.699034 13.127680 12.559279 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630451 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167404 5.117063 35 H 4.547009 3.839366 4.089927 5.565105 4.988114 36 H 3.345350 3.003215 5.342258 4.126975 3.842812 37 H 4.526217 4.631123 4.294150 5.487939 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781838 7.101113 4.363324 5.343293 43 H 7.573201 8.328465 2.219827 8.915728 9.582053 44 H 5.764071 4.861777 7.957789 6.324347 5.492402 45 H 9.227914 9.524068 2.744105 10.599313 10.867121 46 H 7.388445 6.654091 2.669063 8.637359 8.005649 47 H 11.240171 11.164337 4.653813 12.608156 12.542957 48 H 9.807946 8.861090 4.628225 11.031361 10.182052 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831952 2.536957 9.801344 0.000000 25 C 2.089372 7.653756 5.590005 7.959521 0.000000 26 C 8.831359 3.022846 11.093195 1.402964 9.029173 27 C 8.055393 3.775693 9.774210 1.402382 7.837874 28 C 9.883814 4.406271 12.200368 2.424425 9.869622 29 C 9.194309 4.956927 11.009060 2.425332 8.787791 30 C 10.053216 5.215040 12.167419 2.801321 9.763640 31 C 11.285980 6.619655 13.438935 4.229598 10.848319 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813814 6.125282 4.665759 3.870579 34 H 2.644133 4.597200 5.107105 6.059891 4.134403 35 H 6.395688 4.867236 5.722396 4.890386 6.516176 36 H 6.130334 5.780776 4.311371 6.390271 6.561046 37 H 6.992464 4.639006 5.928882 5.348567 7.579846 38 H 3.676107 5.656102 5.115234 5.628943 3.138567 39 H 4.673289 7.271876 3.372147 7.420732 4.257630 40 H 5.014882 8.509362 2.162193 9.983304 6.292920 41 H 5.752470 9.428398 2.144692 9.837587 5.504522 42 H 1.081204 6.933265 5.138546 8.219856 3.149161 43 H 7.602228 1.080621 9.816620 2.946992 8.460018 44 H 3.135160 8.472848 6.176517 8.523583 1.081474 45 H 8.938703 2.724625 11.328462 2.165072 9.361440 46 H 7.495512 4.041941 8.879646 2.146511 7.179517 47 H 10.709661 5.065160 13.184778 3.407462 10.753423 48 H 9.557919 5.899373 11.170674 3.408667 8.934293 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701873 5.033339 6.817903 6.267594 7.067055 34 H 7.053704 6.561763 8.284139 7.868321 8.649486 35 H 6.246467 4.652224 7.182045 5.841656 7.013054 36 H 7.700593 6.336364 8.755505 7.577679 8.706251 37 H 6.539025 5.498991 7.627076 6.752626 7.724398 38 H 6.922300 5.333525 7.787590 6.409677 7.568136 39 H 8.795609 7.042543 9.686067 8.119196 9.389372 40 H 11.140718 10.255910 12.380698 11.587584 12.590586 41 H 11.208399 9.504669 12.145446 10.585487 11.866437 42 H 9.152777 8.599556 10.284853 9.794149 10.582121 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590778 8.255372 10.319904 9.086116 10.091702 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387748 3.255225 0.000000 34 H 10.014029 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263549 4.742529 0.000000 36 H 9.983775 2.497023 4.715378 4.521863 1.776177 37 H 9.030430 2.473889 4.856453 4.871169 1.774211 38 H 8.739432 4.031682 2.596255 3.461022 3.486425 39 H 10.539915 4.317401 4.524858 4.582935 3.537712 40 H 13.949311 4.492492 6.144176 4.647853 6.435117 41 H 13.012469 5.803937 6.595762 6.117198 5.550283 42 H 11.860677 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653324 5.377854 5.923690 44 H 11.080743 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841123 5.852236 7.031711 6.730758 46 H 4.595074 5.568999 4.604019 6.095425 3.760353 47 H 2.674790 8.952425 7.677640 9.100717 8.212686 48 H 2.674674 8.044444 6.794684 8.420458 6.039873 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705041 2.406570 0.000000 40 H 4.929335 6.131870 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344259 4.655064 43 H 6.816024 5.599299 6.650639 8.332472 9.349277 44 H 7.244549 8.325996 3.662061 4.639133 7.108606 45 H 8.028969 6.785765 7.414452 9.288283 11.167949 46 H 5.482108 4.845297 4.479024 6.044121 9.511441 47 H 9.751572 8.559794 8.797370 10.735294 13.276248 48 H 7.808045 7.138961 6.533425 8.108699 11.938675 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766182 4.166474 9.281407 0.000000 45 H 11.638138 9.138453 2.245583 10.004327 0.000000 46 H 8.497679 8.098988 4.796305 7.573953 4.297090 47 H 13.190341 11.064145 4.696869 11.209069 2.451696 48 H 10.539261 10.243507 6.345035 9.119206 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637764904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000428 -0.000002880 -0.000002067 2 9 0.000000282 -0.000002224 -0.000000762 3 9 -0.000000178 0.000001179 -0.000000244 4 8 -0.000000181 0.000001329 0.000000584 5 7 -0.000000221 -0.000001087 0.000003039 6 7 -0.000000145 -0.000000209 -0.000001295 7 7 -0.000000062 0.000000306 0.000003275 8 7 0.000000006 -0.000001364 0.000004905 9 7 -0.000000300 0.000002446 0.000000021 10 6 -0.000000064 -0.000000048 0.000000071 11 6 0.000000191 -0.000000347 -0.000001482 12 6 0.000000165 -0.000001423 0.000001182 13 6 -0.000000102 0.000000337 -0.000000031 14 6 0.000000033 0.000001030 -0.000002645 15 6 0.000000184 -0.000001007 -0.000001527 16 6 0.000000209 -0.000000767 -0.000000455 17 6 -0.000000150 0.000001776 0.000000413 18 6 0.000000255 -0.000001058 -0.000001358 19 6 0.000000119 -0.000000562 -0.000000422 20 6 -0.000000218 0.000002116 0.000000186 21 6 -0.000000071 -0.000001640 0.000003447 22 6 0.000000334 -0.000002610 -0.000001528 23 6 -0.000000118 0.000000905 -0.000000151 24 6 0.000000090 -0.000000299 -0.000001162 25 6 -0.000000482 0.000000354 0.000004807 26 6 0.000000340 -0.000001136 -0.000001041 27 6 -0.000000010 0.000001280 -0.000000835 28 6 0.000000162 -0.000000366 -0.000001073 29 6 -0.000000048 0.000001940 -0.000000275 30 6 -0.000000135 0.000001126 -0.000000572 31 6 -0.000000368 0.000001807 -0.000000131 32 1 0.000000289 -0.000001264 -0.000002033 33 1 0.000000085 -0.000001378 0.000001343 34 1 0.000000230 -0.000002352 0.000000780 35 1 -0.000000105 0.000001915 -0.000002262 36 1 0.000000001 0.000001440 -0.000002711 37 1 0.000000133 0.000000685 -0.000003829 38 1 -0.000000262 0.000001432 0.000001675 39 1 -0.000000357 0.000002691 0.000000597 40 1 0.000000199 -0.000001474 -0.000000796 41 1 -0.000000411 0.000003229 0.000000472 42 1 0.000000213 -0.000002897 0.000003060 43 1 0.000000560 -0.000003478 -0.000001792 44 1 -0.000000407 0.000001004 0.000005634 45 1 0.000000323 -0.000002352 -0.000001392 46 1 -0.000000207 0.000001844 -0.000000611 47 1 0.000000147 -0.000001077 -0.000000924 48 1 -0.000000377 0.000003126 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001528 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 0.000000054 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= -6.23D-11 DEPred=-8.22D-12 R= 7.58D+00 Trust test= 7.58D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.91763408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28823 0.71177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.814102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699190 2.560508 2 9 0 -3.564200 -1.141146 1.726113 3 9 0 -6.997826 -1.095857 -1.446829 4 8 0 -0.865137 0.299111 -1.248618 5 7 0 -2.138688 2.031011 0.744910 6 7 0 1.551832 -1.018684 0.226073 7 7 0 -1.836910 2.740399 -0.362816 8 7 0 -3.519362 3.728115 0.763315 9 7 0 8.662040 0.908763 -1.677663 10 6 0 -1.555352 -0.206453 -0.134779 11 6 0 -0.883254 -1.559372 0.254224 12 6 0 -1.436225 0.798076 1.034083 13 6 0 -3.029949 -0.451154 -0.476844 14 6 0 -0.800258 -2.502902 -0.946780 15 6 0 0.480489 -1.380395 0.864376 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507678 -0.230937 -1.770222 18 6 0 2.651607 -0.963623 1.052154 19 6 0 -5.296486 -1.126420 0.164178 20 6 0 -4.838471 -0.441983 -2.116405 21 6 0 -3.143252 2.630359 1.400134 22 6 0 2.402605 -1.301810 2.359311 23 6 0 -5.711751 -0.886717 -1.136791 24 6 0 3.948693 -0.565168 0.487648 25 6 0 -2.694767 3.745801 -0.308704 26 6 0 5.109998 -0.509781 1.272894 27 6 0 4.036732 -0.229577 -0.871138 28 6 0 6.322516 -0.131765 0.722086 29 6 0 5.244376 0.149926 -1.433830 30 6 0 6.396700 0.200969 -0.638269 31 6 0 7.645472 0.591172 -1.211233 32 1 0 -1.524011 -2.012518 1.016866 33 1 0 -0.379409 1.029942 1.189499 34 1 0 -1.852707 0.390274 1.955066 35 1 0 -0.145844 -2.084446 -1.712899 36 1 0 -1.791226 -2.664021 -1.378810 37 1 0 -0.399240 -3.470719 -0.635002 38 1 0 -1.068411 1.252711 -1.303730 39 1 0 -2.801788 0.108833 -2.519676 40 1 0 -5.983362 -1.475479 0.925893 41 1 0 -5.196849 -0.267887 -3.124662 42 1 0 -3.555730 2.243181 2.321523 43 1 0 3.085089 -1.341505 3.196200 44 1 0 -2.716517 4.514518 -1.069090 45 1 0 5.073539 -0.764568 2.326805 46 1 0 3.139924 -0.270896 -1.478771 47 1 0 7.214236 -0.092739 1.338434 48 1 0 5.301355 0.407541 -2.486096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122985 4.815575 7 N 5.912192 4.734295 6.521272 2.772882 1.349577 8 N 7.136045 4.963739 6.344695 4.780257 2.187867 9 N 9.345860 12.855690 15.789338 9.556300 11.125827 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653914 2.961041 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968649 4.388113 5.657663 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937856 3.808899 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124280 5.859806 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128796 5.189852 6.622880 25 C 7.053716 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423356 6.535638 7.699210 27 C 4.973003 8.083986 11.083471 4.944727 6.771830 28 C 6.072587 9.988697 13.530158 7.465366 8.733275 29 C 6.289889 9.446858 12.305432 6.114141 7.924331 30 C 6.761257 10.325266 13.481426 7.288103 8.838274 31 C 8.185532 11.716897 14.742040 8.515701 10.081141 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256698 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928042 2.532644 5.191266 36 H 4.786752 3.886275 5.438055 3.107208 5.164711 37 H 3.830546 4.584620 7.059771 3.847753 5.932864 38 H 5.192012 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843710 3.436314 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168656 6.683602 44 H 7.988062 6.365396 7.067432 4.607547 3.129264 45 H 4.428414 8.666785 12.651794 7.013054 7.895180 46 H 4.905288 7.481570 10.171310 4.051961 6.173109 47 H 6.770904 10.836241 14.517115 8.492506 9.609358 48 H 7.114109 9.936760 12.434232 6.290368 8.272200 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738327 12.739454 0.000000 10 C 3.231799 2.969042 4.488289 10.393233 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589147 2.425797 3.605261 10.456614 1.545803 13 C 4.670000 3.409157 4.386777 11.831904 1.533403 14 C 3.018412 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296379 4.661410 12.931008 2.574527 17 C 5.495851 3.687966 4.700324 12.223319 2.546930 18 C 1.376571 5.989048 7.757364 6.861708 4.436284 19 C 6.849445 5.215235 5.204195 14.225850 3.864169 20 C 6.830502 4.712961 5.236656 13.575007 3.842030 21 C 6.061167 2.196960 1.323656 12.320782 3.595120 22 C 2.314019 6.459328 7.932026 7.769449 4.804760 23 C 7.391512 5.363712 5.451023 14.495591 4.329254 24 C 2.453373 6.717385 8.618591 5.392281 5.550730 25 C 6.404678 1.322755 1.352588 11.785580 4.116895 26 C 3.743710 7.842113 9.627320 4.830638 6.819123 27 C 2.828655 6.601425 8.685005 4.831126 5.640404 28 C 4.877713 8.717945 10.571799 3.509255 7.924683 29 C 4.213764 7.615920 9.717716 3.509376 6.931871 30 C 5.070246 8.620726 10.617603 2.590961 7.978385 31 C 6.464513 9.759844 11.764045 1.162684 9.297855 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731236 4.161859 9.485943 2.159913 34 H 4.070069 3.300896 3.916529 11.136672 2.193617 35 H 2.788828 5.287869 7.162271 9.302654 2.829140 36 H 4.056947 5.499280 6.959494 11.051013 2.764578 37 H 3.249710 6.381141 7.969546 10.117995 3.498893 38 H 3.790146 1.920709 4.050613 9.743706 1.932024 39 H 5.269197 3.536690 4.938841 11.522510 2.709380 40 H 7.581395 6.052062 5.759785 15.064890 4.726809 41 H 7.572042 5.288362 5.822230 13.983817 4.712078 42 H 6.412321 3.226026 2.152757 12.924708 4.004452 43 H 3.358086 7.318101 8.674027 7.740842 5.823869 44 H 7.107220 2.102387 2.149581 11.951711 4.950637 45 H 4.108536 8.202021 9.821743 5.631443 7.093171 46 H 2.446980 5.923016 8.084870 5.650215 4.884268 47 H 5.844445 9.635567 11.407883 3.492276 8.893197 48 H 4.842406 7.804189 9.969450 3.492706 7.274621 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111301 5.431821 22 C 3.910831 4.571910 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581609 7.045898 5.325873 3.582591 25 C 5.634122 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620469 4.728341 27 C 5.219296 5.885507 7.081140 5.345110 4.121075 28 C 7.360711 7.820486 9.434407 7.690339 5.975668 29 C 6.581723 7.151303 8.351142 6.619087 5.506202 30 C 7.542750 8.031688 9.450558 7.694303 6.305570 31 C 8.916926 9.357429 10.751297 8.998532 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920043 6.387467 5.616462 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818358 8.580512 6.945477 4.859429 46 H 4.566114 5.329003 6.253293 4.559593 3.714016 47 H 8.300353 8.701532 10.409948 8.675437 6.872127 48 H 7.044678 7.611778 8.613076 6.933242 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286138 6.827752 4.503042 4.967807 22 C 6.654630 7.289120 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797895 1.469648 9.267846 9.165726 25 C 4.878312 4.314082 7.253573 5.543563 5.039920 26 C 9.117095 9.143449 2.509658 10.483530 10.510185 27 C 8.136415 7.597794 2.481219 9.433195 8.964655 28 C 10.316844 10.141704 3.778426 11.674837 11.520456 29 C 9.457607 8.766794 3.760660 10.737433 10.123245 30 C 10.474947 9.978205 4.270776 11.795614 11.350214 31 C 11.821736 11.197370 5.699034 13.127687 12.559283 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630458 5.466153 5.742717 34 H 2.891523 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839364 4.089926 5.565101 4.988111 36 H 3.345345 3.003216 5.342257 4.126970 3.842812 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678399 4.781835 7.101121 4.363321 5.343289 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957792 6.324347 5.492400 45 H 9.227907 9.524058 2.744105 10.599307 10.867112 46 H 7.388462 6.654108 2.669064 8.637373 8.005663 47 H 11.240169 11.164331 4.653813 12.608154 12.542952 48 H 9.807962 8.861106 4.628225 11.031375 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831967 2.536957 9.801345 0.000000 25 C 2.089372 7.653749 5.590004 7.959535 0.000000 26 C 8.831354 3.022845 11.093192 1.402964 9.029163 27 C 8.055438 3.775694 9.774217 1.402382 7.837923 28 C 9.883817 4.406270 12.200367 2.424425 9.869622 29 C 9.194358 4.956927 11.009068 2.425332 8.787845 30 C 10.053244 5.215039 12.167423 2.801321 9.763668 31 C 11.286013 6.619654 13.438940 4.229598 10.848354 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813808 6.125282 4.665773 3.870579 34 H 2.644133 4.597199 5.107104 6.059903 4.134403 35 H 6.395688 4.867238 5.722393 4.890383 6.516176 36 H 6.130331 5.780778 4.311368 6.390268 6.561046 37 H 6.992463 4.639010 5.928881 5.348560 7.579847 38 H 3.676107 5.656094 5.115235 5.628948 3.138568 39 H 4.673286 7.271873 3.372147 7.420732 4.257627 40 H 5.014881 8.509364 2.162193 9.983308 6.292921 41 H 5.752466 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933264 5.138543 8.219871 3.149161 43 H 7.602223 1.080621 9.816621 2.946991 8.460010 44 H 3.135160 8.472840 6.176516 8.523595 1.081474 45 H 8.938674 2.724623 11.328455 2.165072 9.361405 46 H 7.495577 4.041942 8.879658 2.146511 7.179591 47 H 10.709651 5.065159 13.184775 3.407462 10.753408 48 H 9.557986 5.899373 11.170686 3.408667 8.934371 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389080 33 H 5.701868 5.033380 6.817906 6.267635 7.067078 34 H 7.053702 6.561794 8.284143 7.868353 8.649505 35 H 6.246471 4.652208 7.182047 5.841641 7.013048 36 H 7.700596 6.336351 8.755507 7.577666 8.706245 37 H 6.539031 5.498965 7.627078 6.752600 7.724385 38 H 6.922291 5.333554 7.787587 6.409707 7.568150 39 H 8.795603 7.042553 9.686064 8.119206 9.389375 40 H 11.140718 10.255919 12.380700 11.587594 12.590592 41 H 11.208395 9.504676 12.145443 10.585494 11.866439 42 H 9.152774 8.599599 10.284859 9.794196 10.582149 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590766 8.255422 10.319902 9.086172 10.091731 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387774 3.255224 0.000000 34 H 10.014051 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263552 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030415 2.473889 4.856455 4.871169 1.774211 38 H 8.739448 4.031682 2.596255 3.461022 3.486426 39 H 10.539920 4.317403 4.524858 4.582934 3.537711 40 H 13.949317 4.492493 6.144177 4.647853 6.435113 41 H 13.012471 5.803941 6.595762 6.117197 5.550281 42 H 11.860709 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653317 5.377852 5.923693 44 H 11.080779 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852211 7.031694 6.730768 46 H 4.595074 5.568998 4.604079 6.095469 3.760325 47 H 2.674790 8.952425 7.677633 9.100713 8.212692 48 H 2.674674 8.044442 6.794738 8.420500 6.039852 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344256 4.655062 43 H 6.816026 5.599305 6.650631 8.332469 9.349280 44 H 7.244550 8.325997 3.662061 4.639130 7.108607 45 H 8.028979 6.785784 7.414428 9.288271 11.167945 46 H 5.482087 4.845255 4.479074 6.044139 9.511454 47 H 9.751577 8.559803 8.797358 10.735287 13.276247 48 H 7.808027 7.138924 6.533469 8.108716 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766179 4.166474 9.281397 0.000000 45 H 11.638129 9.138428 2.245581 10.004290 0.000000 46 H 8.497691 8.099049 4.796306 7.574029 4.297090 47 H 13.190335 11.064138 4.696867 11.209052 2.451696 48 H 10.539273 10.243570 6.345035 9.119289 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634299418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3407 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000451 -0.000002913 -0.000001899 2 9 0.000000300 -0.000002226 -0.000000706 3 9 -0.000000093 0.000001193 -0.000000221 4 8 -0.000000214 0.000001362 0.000000564 5 7 0.000000018 -0.000000986 0.000002618 6 7 0.000000191 -0.000000124 -0.000001258 7 7 -0.000000290 0.000000275 0.000003568 8 7 -0.000000201 -0.000001044 0.000004843 9 7 -0.000000246 0.000002474 -0.000000003 10 6 0.000000014 0.000000054 0.000000063 11 6 0.000000095 -0.000000359 -0.000001599 12 6 0.000000049 -0.000001255 0.000001238 13 6 -0.000000006 0.000000319 0.000000010 14 6 0.000000032 0.000000994 -0.000002652 15 6 0.000000202 -0.000001019 -0.000001511 16 6 0.000000083 -0.000000815 -0.000000410 17 6 -0.000000251 0.000001785 0.000000266 18 6 0.000000189 -0.000001089 -0.000001329 19 6 0.000000081 -0.000000543 -0.000000509 20 6 -0.000000259 0.000002086 0.000000252 21 6 0.000000050 -0.000001882 0.000003556 22 6 0.000000380 -0.000002560 -0.000001751 23 6 -0.000000097 0.000000913 -0.000000159 24 6 0.000000094 -0.000000333 -0.000001032 25 6 -0.000000200 0.000000095 0.000004701 26 6 0.000000189 -0.000001157 -0.000001169 27 6 -0.000000129 0.000001229 -0.000000651 28 6 0.000000092 -0.000000456 -0.000000861 29 6 -0.000000190 0.000001976 -0.000000426 30 6 -0.000000073 0.000001130 -0.000000493 31 6 -0.000000263 0.000001831 -0.000000192 32 1 0.000000251 -0.000001285 -0.000001989 33 1 0.000000081 -0.000001415 0.000001335 34 1 0.000000228 -0.000002393 0.000000817 35 1 -0.000000089 0.000001940 -0.000002262 36 1 -0.000000020 0.000001442 -0.000002709 37 1 0.000000140 0.000000676 -0.000003813 38 1 -0.000000250 0.000001395 0.000001673 39 1 -0.000000337 0.000002686 0.000000597 40 1 0.000000218 -0.000001463 -0.000000796 41 1 -0.000000390 0.000003223 0.000000489 42 1 0.000000136 -0.000002923 0.000003184 43 1 0.000000477 -0.000003476 -0.000001862 44 1 -0.000000445 0.000001040 0.000005635 45 1 0.000000357 -0.000002371 -0.000001453 46 1 -0.000000177 0.000001889 -0.000000612 47 1 0.000000177 -0.000001102 -0.000000954 48 1 -0.000000358 0.000003184 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 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 0.000000023 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= 2.27D-11 DEPred=-1.81D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.03013283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63335 0.36665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 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-0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-3.948722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560507 2 9 0 -3.564199 -1.141141 1.726116 3 9 0 -6.997827 -1.095855 -1.446823 4 8 0 -0.865137 0.299105 -1.248621 5 7 0 -2.138683 2.031011 0.744904 6 7 0 1.551831 -1.018685 0.226074 7 7 0 -1.836906 2.740396 -0.362824 8 7 0 -3.519354 3.728118 0.763308 9 7 0 8.662036 0.908777 -1.677659 10 6 0 -1.555351 -0.206455 -0.134781 11 6 0 -0.883255 -1.559374 0.254225 12 6 0 -1.436222 0.798076 1.034079 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502906 -0.946778 15 6 0 0.480488 -1.380398 0.864377 16 6 0 -3.962136 -0.902170 0.458140 17 6 0 -3.507679 -0.230941 -1.770222 18 6 0 2.651606 -0.963626 1.052155 19 6 0 -5.296487 -1.126416 0.164183 20 6 0 -4.838473 -0.441986 -2.116403 21 6 0 -3.143245 2.630363 1.400129 22 6 0 2.402605 -1.301816 2.359312 23 6 0 -5.711752 -0.886717 -1.136788 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694761 3.745800 -0.308713 26 6 0 5.109999 -0.509794 1.272892 27 6 0 4.036727 -0.229561 -0.871133 28 6 0 6.322516 -0.131774 0.722085 29 6 0 5.244371 0.149945 -1.433825 30 6 0 6.396697 0.200976 -0.638267 31 6 0 7.645468 0.591182 -1.211229 32 1 0 -1.524013 -2.012518 1.016867 33 1 0 -0.379406 1.029941 1.189493 34 1 0 -1.852703 0.390276 1.955064 35 1 0 -0.145845 -2.084453 -1.712897 36 1 0 -1.791228 -2.664025 -1.378807 37 1 0 -0.399243 -3.470724 -0.634998 38 1 0 -1.068410 1.252705 -1.303736 39 1 0 -2.801789 0.108826 -2.519677 40 1 0 -5.983362 -1.475472 0.925899 41 1 0 -5.196851 -0.267893 -3.124660 42 1 0 -3.555723 2.243187 2.321519 43 1 0 3.085089 -1.341512 3.196200 44 1 0 -2.716511 4.514515 -1.069101 45 1 0 5.073543 -0.764594 2.326800 46 1 0 3.139917 -0.270872 -1.478763 47 1 0 7.214239 -0.092758 1.338431 48 1 0 5.301347 0.407572 -2.486087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055910 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122984 4.815571 7 N 5.912198 4.734294 6.521272 2.772881 1.349577 8 N 7.136050 4.963738 6.344696 4.780257 2.187867 9 N 9.345860 12.855686 15.789336 9.556296 11.125814 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363680 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918416 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968648 4.388114 5.657661 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124282 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128796 5.189851 6.622874 25 C 7.053721 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708945 12.423357 6.535641 7.699212 27 C 4.973003 8.083982 11.083469 4.944720 6.771814 28 C 6.072587 9.988696 13.530158 7.465367 8.733273 29 C 6.289889 9.446853 12.305430 6.114134 7.924314 30 C 6.761257 10.325262 13.481425 7.288100 8.838264 31 C 8.185532 11.716893 14.742038 8.515698 10.081130 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256703 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939817 6.928043 2.532643 5.191265 36 H 4.786750 3.886277 5.438056 3.107207 5.164711 37 H 3.830542 4.584622 7.059772 3.847753 5.932864 38 H 5.192017 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843714 3.436314 6.098991 4.874896 2.130430 43 H 2.445228 6.812806 11.103297 6.168658 6.683603 44 H 7.988067 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666787 12.651796 7.013061 7.895189 46 H 4.905287 7.481563 10.171306 4.051949 6.173085 47 H 6.770904 10.836241 14.517116 8.492509 9.609361 48 H 7.114108 9.936753 12.434229 6.290358 8.272176 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738314 12.739437 0.000000 10 C 3.231797 2.969041 4.488289 10.393229 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589143 2.425797 3.605261 10.456605 1.545803 13 C 4.669999 3.409157 4.386777 11.831901 1.533403 14 C 3.018414 5.376602 7.010245 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661411 12.931005 2.574527 17 C 5.495851 3.687966 4.700325 12.223317 2.546930 18 C 1.376571 5.989047 7.757361 6.861708 4.436284 19 C 6.849445 5.215234 5.204196 14.225848 3.864169 20 C 6.830502 4.712961 5.236657 13.575006 3.842030 21 C 6.061163 2.196960 1.323656 12.320767 3.595120 22 C 2.314019 6.459330 7.932028 7.769449 4.804761 23 C 7.391512 5.363711 5.451025 14.495589 4.329254 24 C 2.453373 6.717380 8.618585 5.392281 5.550728 25 C 6.404674 1.322755 1.352588 11.785565 4.116895 26 C 3.743710 7.842116 9.627321 4.830637 6.819124 27 C 2.828655 6.601408 8.684986 4.831126 5.640398 28 C 4.877712 8.717945 10.571797 3.509255 7.924683 29 C 4.213764 7.615902 9.717695 3.509375 6.931865 30 C 5.070245 8.620716 10.617590 2.590961 7.978382 31 C 6.464513 9.759832 11.764031 1.162684 9.297851 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975688 2.731236 4.161859 9.485932 2.159913 34 H 4.070065 3.300896 3.916529 11.136662 2.193617 35 H 2.788830 5.287868 7.162272 9.302657 2.829140 36 H 4.056949 5.499279 6.959495 11.051016 2.764578 37 H 3.249713 6.381141 7.969547 10.118001 3.498893 38 H 3.790144 1.920709 4.050613 9.743700 1.932024 39 H 5.269197 3.536690 4.938843 11.522508 2.709380 40 H 7.581394 6.052062 5.759785 15.064887 4.726809 41 H 7.572042 5.288362 5.822233 13.983816 4.712078 42 H 6.412316 3.226026 2.152757 12.924693 4.004453 43 H 3.358086 7.318104 8.674029 7.740842 5.823870 44 H 7.107216 2.102387 2.149581 11.951695 4.950637 45 H 4.108536 8.202032 9.821754 5.631443 7.093175 46 H 2.446980 5.922990 8.084843 5.650215 4.884258 47 H 5.844445 9.635572 11.407886 3.492276 8.893199 48 H 4.842406 7.804163 9.969421 3.492705 7.274612 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486718 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571911 6.187086 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581605 7.045897 5.325875 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679863 8.326090 6.620468 4.728341 27 C 5.219296 5.885494 7.081135 5.345116 4.121074 28 C 7.360711 7.820485 9.434407 7.690339 5.975668 29 C 6.581723 7.151289 8.351138 6.619093 5.506201 30 C 7.542750 8.031680 9.450555 7.694306 6.305570 31 C 8.916925 9.357420 10.751294 8.998535 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616461 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818365 8.580515 6.945473 4.859429 46 H 4.566114 5.328984 6.253286 4.559603 3.714016 47 H 8.300353 8.701533 10.409949 8.675435 6.872127 48 H 7.044678 7.611760 8.613069 6.933250 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286140 6.827748 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797894 1.469648 9.267845 9.165725 25 C 4.878312 4.314083 7.253571 5.543563 5.039920 26 C 9.117095 9.143450 2.509658 10.483531 10.510186 27 C 8.136411 7.597791 2.481219 9.433192 8.964652 28 C 10.316843 10.141704 3.778426 11.674836 11.520457 29 C 9.457602 8.766790 3.760660 10.737430 10.123242 30 C 10.474945 9.978203 4.270776 11.795611 11.350213 31 C 11.821733 11.197368 5.699034 13.127684 12.559281 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630455 5.466153 5.742717 34 H 2.891523 4.123422 4.789269 4.167404 5.117062 35 H 4.547007 3.839365 4.089927 5.565103 4.988113 36 H 3.345347 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781837 7.101117 4.363323 5.343291 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227910 9.524062 2.744105 10.599309 10.867115 46 H 7.388456 6.654102 2.669064 8.637368 8.005658 47 H 11.240170 11.164333 4.653813 12.608154 12.542954 48 H 9.807956 8.861100 4.628225 11.031370 10.182060 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831961 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590005 7.959529 0.000000 26 C 8.831355 3.022845 11.093193 1.402964 9.029166 27 C 8.055421 3.775694 9.774215 1.402382 7.837904 28 C 9.883815 4.406271 12.200367 2.424425 9.869621 29 C 9.194339 4.956927 11.009066 2.425332 8.787825 30 C 10.053233 5.215039 12.167421 2.801321 9.763657 31 C 11.285999 6.619654 13.438938 4.229597 10.848340 32 H 4.932053 4.210176 4.841779 5.685542 6.023790 33 H 3.200707 3.813810 6.125282 4.665767 3.870579 34 H 2.644134 4.597199 5.107105 6.059897 4.134403 35 H 6.395688 4.867237 5.722394 4.890385 6.516176 36 H 6.130333 5.780777 4.311369 6.390269 6.561046 37 H 6.992464 4.639009 5.928882 5.348563 7.579847 38 H 3.676107 5.656097 5.115234 5.628947 3.138568 39 H 4.673288 7.271874 3.372147 7.420733 4.257628 40 H 5.014882 8.509363 2.162193 9.983306 6.292920 41 H 5.752468 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933263 5.138545 8.219864 3.149161 43 H 7.602224 1.080621 9.816620 2.946992 8.460013 44 H 3.135160 8.472843 6.176516 8.523590 1.081474 45 H 8.938684 2.724624 11.328457 2.165072 9.361417 46 H 7.495552 4.041942 8.879654 2.146511 7.179563 47 H 10.709653 5.065159 13.184776 3.407462 10.753413 48 H 9.557960 5.899373 11.170682 3.408667 8.934342 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701869 5.033364 6.817904 6.267619 7.067069 34 H 7.053702 6.561782 8.284141 7.868340 8.649497 35 H 6.246470 4.652214 7.182047 5.841647 7.013050 36 H 7.700595 6.336356 8.755507 7.577672 8.706248 37 H 6.539029 5.498975 7.627078 6.752610 7.724390 38 H 6.922294 5.333544 7.787588 6.409696 7.568145 39 H 8.795605 7.042550 9.686065 8.119203 9.389374 40 H 11.140718 10.255915 12.380699 11.587591 12.590590 41 H 11.208396 9.504674 12.145444 10.585491 11.866438 42 H 9.152773 8.599582 10.284855 9.794177 10.582137 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590770 8.255403 10.319902 9.086151 10.091720 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387763 3.255224 0.000000 34 H 10.014041 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263551 4.742529 0.000000 36 H 9.983771 2.497023 4.715379 4.521862 1.776177 37 H 9.030421 2.473889 4.856454 4.871169 1.774211 38 H 8.739442 4.031682 2.596255 3.461022 3.486426 39 H 10.539918 4.317402 4.524858 4.582934 3.537712 40 H 13.949315 4.492492 6.144177 4.647853 6.435115 41 H 13.012471 5.803939 6.595762 6.117198 5.550282 42 H 11.860695 4.892953 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377852 5.923692 44 H 11.080765 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852219 7.031699 6.730765 46 H 4.595074 5.568998 4.604056 6.095452 3.760336 47 H 2.674790 8.952425 7.677634 9.100714 8.212690 48 H 2.674674 8.044443 6.794717 8.420484 6.039860 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655064 43 H 6.816025 5.599303 6.650634 8.332470 9.349279 44 H 7.244550 8.325996 3.662061 4.639131 7.108606 45 H 8.028976 6.785778 7.414437 9.288275 11.167946 46 H 5.482095 4.845271 4.479055 6.044133 9.511450 47 H 9.751576 8.559800 8.797362 10.735290 13.276247 48 H 7.808034 7.138938 6.533453 8.108710 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766180 4.166474 9.281401 0.000000 45 H 11.638133 9.138435 2.245582 10.004303 0.000000 46 H 8.497687 8.099026 4.796306 7.574001 4.297090 47 H 13.190338 11.064139 4.696868 11.209057 2.451696 48 H 10.539269 10.243546 6.345035 9.119258 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635677429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2327 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000441 -0.000002906 -0.000001934 2 9 0.000000299 -0.000002231 -0.000000730 3 9 -0.000000120 0.000001186 -0.000000228 4 8 -0.000000177 0.000001352 0.000000571 5 7 -0.000000035 -0.000001017 0.000002710 6 7 0.000000117 -0.000000199 -0.000001261 7 7 -0.000000217 0.000000285 0.000003490 8 7 -0.000000152 -0.000001122 0.000004832 9 7 -0.000000317 0.000002443 0.000000026 10 6 -0.000000006 0.000000042 0.000000063 11 6 0.000000133 -0.000000374 -0.000001565 12 6 0.000000088 -0.000001292 0.000001207 13 6 -0.000000039 0.000000329 -0.000000000 14 6 0.000000030 0.000001009 -0.000002654 15 6 0.000000200 -0.000000961 -0.000001529 16 6 0.000000108 -0.000000800 -0.000000406 17 6 -0.000000227 0.000001784 0.000000296 18 6 0.000000201 -0.000001036 -0.000001347 19 6 0.000000090 -0.000000552 -0.000000490 20 6 -0.000000258 0.000002092 0.000000239 21 6 0.000000010 -0.000001819 0.000003528 22 6 0.000000394 -0.000002569 -0.000001715 23 6 -0.000000095 0.000000914 -0.000000158 24 6 0.000000096 -0.000000329 -0.000001052 25 6 -0.000000286 0.000000153 0.000004768 26 6 0.000000153 -0.000001154 -0.000001153 27 6 -0.000000134 0.000001216 -0.000000644 28 6 0.000000078 -0.000000471 -0.000000760 29 6 -0.000000293 0.000001948 -0.000000466 30 6 -0.000000160 0.000001100 -0.000000477 31 6 0.000000003 0.000001923 -0.000000308 32 1 0.000000255 -0.000001286 -0.000001995 33 1 0.000000087 -0.000001411 0.000001338 34 1 0.000000225 -0.000002383 0.000000801 35 1 -0.000000094 0.000001933 -0.000002262 36 1 -0.000000014 0.000001443 -0.000002709 37 1 0.000000136 0.000000681 -0.000003816 38 1 -0.000000257 0.000001401 0.000001691 39 1 -0.000000343 0.000002687 0.000000602 40 1 0.000000214 -0.000001468 -0.000000797 41 1 -0.000000396 0.000003226 0.000000486 42 1 0.000000151 -0.000002916 0.000003152 43 1 0.000000500 -0.000003486 -0.000001838 44 1 -0.000000432 0.000001028 0.000005639 45 1 0.000000355 -0.000002351 -0.000001445 46 1 -0.000000170 0.000001872 -0.000000614 47 1 0.000000198 -0.000001081 -0.000000945 48 1 -0.000000342 0.000003168 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000018 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= -8.64D-12 DEPred=-3.95D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.15085042D-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: 0.67334 0.32666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 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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 0.000006 0.000004 NO Predicted change in Energy=-1.092105D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560509 2 9 0 -3.564200 -1.141145 1.726114 3 9 0 -6.997825 -1.095858 -1.446829 4 8 0 -0.865137 0.299110 -1.248618 5 7 0 -2.138688 2.031012 0.744908 6 7 0 1.551832 -1.018683 0.226074 7 7 0 -1.836909 2.740399 -0.362818 8 7 0 -3.519362 3.728116 0.763311 9 7 0 8.662039 0.908765 -1.677664 10 6 0 -1.555352 -0.206453 -0.134779 11 6 0 -0.883254 -1.559371 0.254226 12 6 0 -1.436225 0.798077 1.034083 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800258 -2.502902 -0.946778 15 6 0 0.480489 -1.380394 0.864378 16 6 0 -3.962136 -0.902172 0.458138 17 6 0 -3.507678 -0.230938 -1.770222 18 6 0 2.651607 -0.963623 1.052155 19 6 0 -5.296486 -1.126420 0.164179 20 6 0 -4.838471 -0.441985 -2.116406 21 6 0 -3.143253 2.630360 1.400131 22 6 0 2.402605 -1.301809 2.359313 23 6 0 -5.711750 -0.886719 -1.136791 24 6 0 3.948693 -0.565169 0.487649 25 6 0 -2.694766 3.745801 -0.308707 26 6 0 5.110000 -0.509790 1.272892 27 6 0 4.036730 -0.229568 -0.871136 28 6 0 6.322518 -0.131774 0.722083 29 6 0 5.244374 0.149935 -1.433828 30 6 0 6.396700 0.200970 -0.638270 31 6 0 7.645471 0.591173 -1.211234 32 1 0 -1.524011 -2.012517 1.016868 33 1 0 -0.379410 1.029943 1.189498 34 1 0 -1.852707 0.390275 1.955066 35 1 0 -0.145844 -2.084448 -1.712897 36 1 0 -1.791226 -2.664022 -1.378807 37 1 0 -0.399240 -3.470720 -0.634999 38 1 0 -1.068411 1.252710 -1.303731 39 1 0 -2.801787 0.108831 -2.519676 40 1 0 -5.983361 -1.475479 0.925893 41 1 0 -5.196849 -0.267890 -3.124662 42 1 0 -3.555732 2.243182 2.321519 43 1 0 3.085089 -1.341503 3.196201 44 1 0 -2.716516 4.514517 -1.069094 45 1 0 5.073543 -0.764585 2.326801 46 1 0 3.139919 -0.270881 -1.478766 47 1 0 7.214240 -0.092755 1.338430 48 1 0 5.301351 0.407558 -2.486092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055906 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122985 4.815575 7 N 5.912193 4.734295 6.521273 2.772882 1.349577 8 N 7.136046 4.963739 6.344694 4.780256 2.187867 9 N 9.345860 12.855690 15.789337 9.556299 11.125826 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653914 2.961042 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388113 5.657664 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937857 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124280 5.859807 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636040 11.128796 5.189851 6.622880 25 C 7.053717 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708948 12.423357 6.535640 7.699215 27 C 4.973003 8.083985 11.083469 4.944723 6.771824 28 C 6.072587 9.988699 13.530158 7.465367 8.733279 29 C 6.289889 9.446856 12.305430 6.114137 7.924326 30 C 6.761257 10.325265 13.481425 7.288102 8.838273 31 C 8.185532 11.716896 14.742039 8.515700 10.081141 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256698 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928041 2.532644 5.191266 36 H 4.786751 3.886274 5.438054 3.107208 5.164711 37 H 3.830545 4.584620 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843712 3.436314 6.098987 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168655 6.683602 44 H 7.988062 6.365397 7.067433 4.607547 3.129264 45 H 4.428414 8.666789 12.651796 7.013058 7.895189 46 H 4.905287 7.481566 10.171306 4.051954 6.173097 47 H 6.770904 10.836244 14.517116 8.492508 9.609365 48 H 7.114108 9.936757 12.434229 6.290363 8.272190 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738325 12.739452 0.000000 10 C 3.231799 2.969042 4.488288 10.393233 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589148 2.425797 3.605261 10.456614 1.545803 13 C 4.670000 3.409157 4.386776 11.831903 1.533403 14 C 3.018413 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661410 12.931007 2.574527 17 C 5.495851 3.687967 4.700323 12.223318 2.546930 18 C 1.376571 5.989048 7.757365 6.861708 4.436285 19 C 6.849445 5.215236 5.204195 14.225850 3.864169 20 C 6.830502 4.712962 5.236655 13.575006 3.842030 21 C 6.061168 2.196960 1.323656 12.320781 3.595120 22 C 2.314018 6.459328 7.932028 7.769449 4.804760 23 C 7.391512 5.363713 5.451023 14.495590 4.329254 24 C 2.453373 6.717384 8.618592 5.392281 5.550730 25 C 6.404678 1.322755 1.352588 11.785578 4.116895 26 C 3.743709 7.842118 9.627326 4.830638 6.819125 27 C 2.828655 6.601417 8.684998 4.831126 5.640401 28 C 4.877712 8.717949 10.571805 3.509255 7.924684 29 C 4.213764 7.615913 9.717709 3.509376 6.931869 30 C 5.070245 8.620724 10.617602 2.590961 7.978384 31 C 6.464513 9.759842 11.764045 1.162684 9.297855 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731235 4.161859 9.485943 2.159913 34 H 4.070070 3.300896 3.916529 11.136672 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056948 5.499280 6.959494 11.051013 2.764578 37 H 3.249709 6.381141 7.969546 10.117995 3.498893 38 H 3.790145 1.920709 4.050612 9.743705 1.932024 39 H 5.269197 3.536690 4.938840 11.522509 2.709380 40 H 7.581395 6.052063 5.759785 15.064890 4.726809 41 H 7.572042 5.288363 5.822229 13.983815 4.712078 42 H 6.412322 3.226026 2.152757 12.924708 4.004452 43 H 3.358086 7.318101 8.674028 7.740842 5.823869 44 H 7.107219 2.102387 2.149581 11.951708 4.950637 45 H 4.108536 8.202030 9.821755 5.631443 7.093175 46 H 2.446980 5.923003 8.084857 5.650215 4.884263 47 H 5.844445 9.635574 11.407893 3.492276 8.893200 48 H 4.842406 7.804177 9.969438 3.492706 7.274617 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581610 7.045898 5.325873 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679866 8.326090 6.620467 4.728341 27 C 5.219296 5.885503 7.081137 5.345112 4.121074 28 C 7.360711 7.820490 9.434408 7.690337 5.975667 29 C 6.581723 7.151299 8.351140 6.619089 5.506201 30 C 7.542750 8.031688 9.450557 7.694303 6.305570 31 C 8.916925 9.357428 10.751296 8.998532 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818366 8.580515 6.945473 4.859429 46 H 4.566113 5.328994 6.253289 4.559598 3.714016 47 H 8.300353 8.701537 10.409950 8.675434 6.872127 48 H 7.044677 7.611771 8.613072 6.933245 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286137 6.827753 4.503042 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469647 9.267846 9.165725 25 C 4.878312 4.314082 7.253573 5.543564 5.039920 26 C 9.117096 9.143450 2.509658 10.483532 10.510186 27 C 8.136413 7.597792 2.481219 9.433193 8.964653 28 C 10.316845 10.141704 3.778426 11.674838 11.520456 29 C 9.457605 8.766791 3.760660 10.737432 10.123242 30 C 10.474947 9.978204 4.270776 11.795613 11.350213 31 C 11.821735 11.197369 5.699034 13.127686 12.559282 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003217 5.342257 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101123 4.363320 5.343287 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227910 9.524060 2.744105 10.599310 10.867114 46 H 7.388458 6.654103 2.669064 8.637370 8.005659 47 H 11.240171 11.164333 4.653813 12.608156 12.542953 48 H 9.807959 8.861102 4.628225 11.031372 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831968 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590005 7.959534 0.000000 26 C 8.831360 3.022845 11.093193 1.402964 9.029169 27 C 8.055432 3.775693 9.774215 1.402382 7.837915 28 C 9.883823 4.406270 12.200368 2.424425 9.869626 29 C 9.194352 4.956927 11.009066 2.425332 8.787838 30 C 10.053244 5.215039 12.167422 2.801321 9.763667 31 C 11.286013 6.619654 13.438939 4.229598 10.848352 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813809 6.125282 4.665774 3.870579 34 H 2.644134 4.597200 5.107104 6.059903 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311367 6.390268 6.561046 37 H 6.992463 4.639010 5.928881 5.348559 7.579847 38 H 3.676106 5.656094 5.115235 5.628948 3.138567 39 H 4.673285 7.271873 3.372147 7.420732 4.257627 40 H 5.014881 8.509365 2.162193 9.983307 6.292921 41 H 5.752465 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933266 5.138541 8.219873 3.149161 43 H 7.602224 1.080621 9.816621 2.946991 8.460010 44 H 3.135160 8.472840 6.176517 8.523594 1.081474 45 H 8.938686 2.724624 11.328457 2.165072 9.361416 46 H 7.495565 4.041942 8.879655 2.146511 7.179577 47 H 10.709660 5.065159 13.184776 3.407462 10.753416 48 H 9.557976 5.899373 11.170683 3.408667 8.934358 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701873 5.033375 6.817910 6.267631 7.067078 34 H 7.053706 6.561790 8.284147 7.868350 8.649505 35 H 6.246469 4.652211 7.182045 5.841643 7.013048 36 H 7.700594 6.336353 8.755505 7.577668 8.706245 37 H 6.539027 5.498969 7.627074 6.752603 7.724384 38 H 6.922294 5.333549 7.787589 6.409702 7.568148 39 H 8.795604 7.042550 9.686064 8.119203 9.389374 40 H 11.140720 10.255917 12.380701 11.587592 12.590592 41 H 11.208395 9.504673 12.145443 10.585491 11.866438 42 H 9.152781 8.599594 10.284864 9.794191 10.582149 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590772 8.255413 10.319906 9.086163 10.091729 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387774 3.255223 0.000000 34 H 10.014051 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030415 2.473889 4.856455 4.871169 1.774211 38 H 8.739446 4.031682 2.596255 3.461022 3.486426 39 H 10.539919 4.317403 4.524858 4.582934 3.537711 40 H 13.949317 4.492493 6.144177 4.647853 6.435112 41 H 13.012470 5.803941 6.595762 6.117197 5.550280 42 H 11.860710 4.892952 3.583636 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377853 5.923693 44 H 11.080777 6.955248 4.765035 5.186625 7.111200 45 H 4.579365 6.841124 5.852220 7.031702 6.730765 46 H 4.595074 5.568998 4.604069 6.095462 3.760330 47 H 2.674790 8.952425 7.677639 9.100719 8.212689 48 H 2.674674 8.044442 6.794730 8.420494 6.039855 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406570 0.000000 40 H 4.929328 6.131866 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344255 4.655061 43 H 6.816026 5.599304 6.650630 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639130 7.108608 45 H 8.028976 6.785778 7.414434 9.288274 11.167947 46 H 5.482091 4.845262 4.479063 6.044134 9.511451 47 H 9.751575 8.559798 8.797362 10.735288 13.276249 48 H 7.808030 7.138929 6.533461 8.108712 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766180 4.166474 9.281397 0.000000 45 H 11.638131 9.138440 2.245582 10.004301 0.000000 46 H 8.497687 8.099039 4.796306 7.574014 4.297090 47 H 13.190336 11.064147 4.696867 11.209060 2.451696 48 H 10.539269 10.243562 6.345035 9.119275 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634438082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000442 -0.000002915 -0.000001945 2 9 0.000000303 -0.000002223 -0.000000718 3 9 -0.000000110 0.000001193 -0.000000222 4 8 -0.000000199 0.000001338 0.000000560 5 7 -0.000000023 -0.000001038 0.000002717 6 7 0.000000099 -0.000000160 -0.000001240 7 7 -0.000000235 0.000000282 0.000003463 8 7 -0.000000119 -0.000001120 0.000004841 9 7 -0.000000357 0.000002444 0.000000049 10 6 0.000000020 0.000000026 0.000000083 11 6 0.000000126 -0.000000364 -0.000001562 12 6 0.000000079 -0.000001312 0.000001220 13 6 -0.000000024 0.000000332 0.000000001 14 6 0.000000037 0.000001010 -0.000002657 15 6 0.000000184 -0.000000989 -0.000001540 16 6 0.000000089 -0.000000804 -0.000000411 17 6 -0.000000233 0.000001779 0.000000285 18 6 0.000000225 -0.000001056 -0.000001351 19 6 0.000000090 -0.000000541 -0.000000497 20 6 -0.000000259 0.000002088 0.000000242 21 6 -0.000000006 -0.000001788 0.000003547 22 6 0.000000398 -0.000002570 -0.000001719 23 6 -0.000000104 0.000000912 -0.000000152 24 6 0.000000123 -0.000000329 -0.000001042 25 6 -0.000000304 0.000000155 0.000004764 26 6 0.000000114 -0.000001167 -0.000001191 27 6 -0.000000147 0.000001210 -0.000000602 28 6 0.000000059 -0.000000513 -0.000000635 29 6 -0.000000399 0.000001959 -0.000000536 30 6 -0.000000228 0.000001086 -0.000000426 31 6 0.000000194 0.000001973 -0.000000403 32 1 0.000000259 -0.000001284 -0.000001996 33 1 0.000000084 -0.000001406 0.000001336 34 1 0.000000228 -0.000002378 0.000000794 35 1 -0.000000096 0.000001931 -0.000002258 36 1 -0.000000015 0.000001443 -0.000002709 37 1 0.000000136 0.000000680 -0.000003814 38 1 -0.000000259 0.000001412 0.000001683 39 1 -0.000000333 0.000002682 0.000000597 40 1 0.000000216 -0.000001461 -0.000000796 41 1 -0.000000394 0.000003223 0.000000481 42 1 0.000000164 -0.000002910 0.000003150 43 1 0.000000494 -0.000003486 -0.000001842 44 1 -0.000000434 0.000001023 0.000005636 45 1 0.000000371 -0.000002364 -0.000001458 46 1 -0.000000158 0.000001889 -0.000000615 47 1 0.000000223 -0.000001087 -0.000000960 48 1 -0.000000324 0.000003195 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000036 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.46D-11 DEPred=-1.09D-12 R=-2.25D+01 Trust test=-2.25D+01 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.70466749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34280 0.65720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.229420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699198 2.560507 2 9 0 -3.564199 -1.141141 1.726116 3 9 0 -6.997828 -1.095855 -1.446823 4 8 0 -0.865137 0.299106 -1.248622 5 7 0 -2.138683 2.031011 0.744905 6 7 0 1.551831 -1.018685 0.226074 7 7 0 -1.836906 2.740396 -0.362823 8 7 0 -3.519354 3.728118 0.763308 9 7 0 8.662036 0.908777 -1.677659 10 6 0 -1.555351 -0.206455 -0.134781 11 6 0 -0.883255 -1.559374 0.254225 12 6 0 -1.436221 0.798076 1.034079 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502906 -0.946778 15 6 0 0.480488 -1.380398 0.864376 16 6 0 -3.962136 -0.902170 0.458140 17 6 0 -3.507679 -0.230940 -1.770222 18 6 0 2.651606 -0.963626 1.052155 19 6 0 -5.296487 -1.126416 0.164183 20 6 0 -4.838473 -0.441986 -2.116403 21 6 0 -3.143246 2.630363 1.400129 22 6 0 2.402605 -1.301817 2.359311 23 6 0 -5.711752 -0.886716 -1.136787 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694761 3.745800 -0.308712 26 6 0 5.109999 -0.509792 1.272893 27 6 0 4.036727 -0.229563 -0.871134 28 6 0 6.322516 -0.131773 0.722085 29 6 0 5.244371 0.149943 -1.433825 30 6 0 6.396697 0.200976 -0.638267 31 6 0 7.645468 0.591182 -1.211229 32 1 0 -1.524013 -2.012518 1.016867 33 1 0 -0.379405 1.029941 1.189493 34 1 0 -1.852703 0.390276 1.955064 35 1 0 -0.145845 -2.084452 -1.712898 36 1 0 -1.791228 -2.664025 -1.378808 37 1 0 -0.399243 -3.470724 -0.634999 38 1 0 -1.068410 1.252706 -1.303735 39 1 0 -2.801790 0.108826 -2.519677 40 1 0 -5.983362 -1.475473 0.925899 41 1 0 -5.196852 -0.267892 -3.124660 42 1 0 -3.555723 2.243187 2.321519 43 1 0 3.085089 -1.341513 3.196199 44 1 0 -2.716511 4.514515 -1.069101 45 1 0 5.073542 -0.764591 2.326801 46 1 0 3.139917 -0.270875 -1.478764 47 1 0 7.214238 -0.092755 1.338432 48 1 0 5.301348 0.407569 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055910 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122985 4.815571 7 N 5.912198 4.734294 6.521272 2.772881 1.349577 8 N 7.136050 4.963738 6.344696 4.780257 2.187867 9 N 9.345860 12.855686 15.789337 9.556297 11.125815 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918416 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254755 9.968648 4.388114 5.657661 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124282 5.859808 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128796 5.189851 6.622874 25 C 7.053721 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708944 12.423356 6.535641 7.699211 27 C 4.973003 8.083982 11.083469 4.944721 6.771814 28 C 6.072587 9.988695 13.530158 7.465367 8.733272 29 C 6.289889 9.446853 12.305430 6.114135 7.924315 30 C 6.761257 10.325262 13.481426 7.288100 8.838264 31 C 8.185532 11.716893 14.742039 8.515698 10.081130 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344582 3.353684 2.058709 35 H 4.383500 4.939817 6.928043 2.532643 5.191265 36 H 4.786750 3.886277 5.438057 3.107207 5.164711 37 H 3.830542 4.584622 7.059772 3.847753 5.932864 38 H 5.192017 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843714 3.436314 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103297 6.168659 6.683604 44 H 7.988067 6.365395 7.067432 4.607547 3.129264 45 H 4.428414 8.666786 12.651796 7.013060 7.895187 46 H 4.905287 7.481563 10.171307 4.051951 6.173087 47 H 6.770904 10.836240 14.517116 8.492509 9.609359 48 H 7.114108 9.936754 12.434230 6.290359 8.272178 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738315 12.739438 0.000000 10 C 3.231797 2.969041 4.488289 10.393230 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589143 2.425797 3.605261 10.456605 1.545803 13 C 4.669999 3.409157 4.386777 11.831901 1.533403 14 C 3.018414 5.376602 7.010245 10.085079 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661411 12.931005 2.574527 17 C 5.495851 3.687966 4.700325 12.223318 2.546930 18 C 1.376571 5.989047 7.757361 6.861709 4.436284 19 C 6.849445 5.215235 5.204195 14.225848 3.864169 20 C 6.830503 4.712961 5.236657 13.575007 3.842030 21 C 6.061163 2.196960 1.323656 12.320767 3.595120 22 C 2.314018 6.459330 7.932028 7.769449 4.804761 23 C 7.391512 5.363712 5.451024 14.495590 4.329254 24 C 2.453373 6.717380 8.618585 5.392281 5.550728 25 C 6.404674 1.322755 1.352588 11.785566 4.116895 26 C 3.743709 7.842115 9.627320 4.830638 6.819124 27 C 2.828655 6.601409 8.684988 4.831126 5.640398 28 C 4.877712 8.717944 10.571796 3.509255 7.924682 29 C 4.213764 7.615903 9.717696 3.509376 6.931865 30 C 5.070245 8.620716 10.617590 2.590961 7.978382 31 C 6.464513 9.759832 11.764031 1.162684 9.297852 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975688 2.731236 4.161859 9.485932 2.159913 34 H 4.070065 3.300896 3.916529 11.136663 2.193617 35 H 2.788830 5.287868 7.162272 9.302658 2.829140 36 H 4.056949 5.499280 6.959495 11.051016 2.764578 37 H 3.249713 6.381141 7.969547 10.118002 3.498893 38 H 3.790144 1.920709 4.050613 9.743700 1.932024 39 H 5.269197 3.536690 4.938842 11.522509 2.709380 40 H 7.581394 6.052062 5.759785 15.064888 4.726809 41 H 7.572042 5.288362 5.822232 13.983817 4.712078 42 H 6.412316 3.226026 2.152757 12.924694 4.004453 43 H 3.358086 7.318105 8.674029 7.740842 5.823871 44 H 7.107216 2.102387 2.149581 11.951696 4.950637 45 H 4.108536 8.202030 9.821752 5.631443 7.093175 46 H 2.446980 5.922993 8.084846 5.650215 4.884259 47 H 5.844445 9.635570 11.407885 3.492276 8.893198 48 H 4.842406 7.804165 9.969423 3.492706 7.274613 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571912 6.187086 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581605 7.045897 5.325875 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620468 4.728341 27 C 5.219296 5.885495 7.081136 5.345115 4.121074 28 C 7.360711 7.820484 9.434407 7.690339 5.975667 29 C 6.581723 7.151290 8.351138 6.619092 5.506201 30 C 7.542750 8.031680 9.450555 7.694306 6.305570 31 C 8.916926 9.357420 10.751294 8.998536 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943982 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818363 8.580515 6.945474 4.859429 46 H 4.566114 5.328985 6.253287 4.559602 3.714015 47 H 8.300353 8.701532 10.409949 8.675436 6.872128 48 H 7.044678 7.611761 8.613070 6.933250 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286139 6.827749 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797895 1.469647 9.267845 9.165726 25 C 4.878312 4.314083 7.253571 5.543563 5.039920 26 C 9.117095 9.143450 2.509658 10.483530 10.510186 27 C 8.136411 7.597791 2.481219 9.433192 8.964653 28 C 10.316843 10.141705 3.778426 11.674836 11.520457 29 C 9.457603 8.766791 3.760660 10.737430 10.123242 30 C 10.474945 9.978204 4.270776 11.795612 11.350213 31 C 11.821733 11.197369 5.699035 13.127685 12.559282 32 H 2.736694 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630455 5.466153 5.742717 34 H 2.891523 4.123422 4.789269 4.167404 5.117062 35 H 4.547007 3.839365 4.089927 5.565103 4.988113 36 H 3.345348 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781836 7.101118 4.363322 5.343291 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957791 6.324347 5.492401 45 H 9.227909 9.524061 2.744105 10.599308 10.867115 46 H 7.388457 6.654103 2.669064 8.637369 8.005659 47 H 11.240169 11.164333 4.653813 12.608154 12.542954 48 H 9.807957 8.861101 4.628225 11.031371 10.182061 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040140 8.845213 0.000000 24 C 7.831961 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590005 7.959529 0.000000 26 C 8.831354 3.022845 11.093193 1.402964 9.029165 27 C 8.055422 3.775693 9.774215 1.402382 7.837906 28 C 9.883814 4.406270 12.200367 2.424425 9.869620 29 C 9.194340 4.956927 11.009066 2.425332 8.787826 30 C 10.053233 5.215039 12.167422 2.801321 9.763657 31 C 11.286000 6.619655 13.438939 4.229598 10.848341 32 H 4.932053 4.210175 4.841779 5.685542 6.023790 33 H 3.200708 3.813810 6.125282 4.665767 3.870579 34 H 2.644134 4.597199 5.107104 6.059897 4.134403 35 H 6.395688 4.867237 5.722394 4.890385 6.516176 36 H 6.130333 5.780777 4.311370 6.390269 6.561046 37 H 6.992464 4.639009 5.928882 5.348563 7.579847 38 H 3.676107 5.656098 5.115234 5.628947 3.138568 39 H 4.673287 7.271875 3.372147 7.420733 4.257628 40 H 5.014881 8.509363 2.162193 9.983306 6.292920 41 H 5.752468 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933264 5.138544 8.219864 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460013 44 H 3.135160 8.472843 6.176516 8.523590 1.081474 45 H 8.938682 2.724624 11.328457 2.165072 9.361415 46 H 7.495554 4.041942 8.879655 2.146511 7.179566 47 H 10.709652 5.065159 13.184776 3.407462 10.753411 48 H 9.557962 5.899373 11.170683 3.408667 8.934344 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701868 5.033365 6.817903 6.267620 7.067069 34 H 7.053701 6.561782 8.284140 7.868341 8.649497 35 H 6.246471 4.652214 7.182047 5.841647 7.013051 36 H 7.700595 6.336356 8.755507 7.577671 8.706248 37 H 6.539030 5.498974 7.627078 6.752609 7.724390 38 H 6.922294 5.333545 7.787588 6.409697 7.568145 39 H 8.795605 7.042550 9.686065 8.119203 9.389375 40 H 11.140718 10.255916 12.380699 11.587591 12.590590 41 H 11.208397 9.504674 12.145444 10.585492 11.866439 42 H 9.152772 8.599583 10.284854 9.794178 10.582137 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590769 8.255404 10.319901 9.086152 10.091720 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387764 3.255224 0.000000 34 H 10.014042 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263551 4.742529 0.000000 36 H 9.983772 2.497023 4.715379 4.521862 1.776177 37 H 9.030421 2.473889 4.856454 4.871169 1.774211 38 H 8.739442 4.031682 2.596255 3.461022 3.486426 39 H 10.539919 4.317402 4.524858 4.582934 3.537712 40 H 13.949315 4.492492 6.144176 4.647853 6.435115 41 H 13.012472 5.803939 6.595762 6.117198 5.550282 42 H 11.860696 4.892953 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653320 5.377853 5.923692 44 H 11.080765 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841124 5.852218 7.031698 6.730765 46 H 4.595074 5.568998 4.604058 6.095453 3.760335 47 H 2.674790 8.952425 7.677633 9.100713 8.212691 48 H 2.674674 8.044443 6.794718 8.420485 6.039860 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655063 43 H 6.816025 5.599302 6.650634 8.332471 9.349278 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028976 6.785779 7.414436 9.288275 11.167945 46 H 5.482094 4.845269 4.479057 6.044134 9.511450 47 H 9.751576 8.559801 8.797362 10.735290 13.276247 48 H 7.808034 7.138937 6.533455 8.108712 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766180 4.166474 9.281401 0.000000 45 H 11.638132 9.138434 2.245582 10.004301 0.000000 46 H 8.497688 8.099028 4.796306 7.574004 4.297090 47 H 13.190338 11.064137 4.696868 11.209056 2.451697 48 H 10.539270 10.243548 6.345035 9.119261 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635373912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2297 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2488 983. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.73D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002903 -0.000001936 2 9 0.000000292 -0.000002228 -0.000000736 3 9 -0.000000141 0.000001183 -0.000000233 4 8 -0.000000188 0.000001357 0.000000568 5 7 -0.000000095 -0.000000993 0.000002775 6 7 0.000000070 -0.000000185 -0.000001268 7 7 -0.000000200 0.000000269 0.000003476 8 7 -0.000000149 -0.000001161 0.000004882 9 7 -0.000000266 0.000002458 0.000000003 10 6 -0.000000036 0.000000023 0.000000085 11 6 0.000000123 -0.000000371 -0.000001565 12 6 0.000000087 -0.000001305 0.000001207 13 6 -0.000000059 0.000000330 -0.000000032 14 6 0.000000033 0.000001017 -0.000002657 15 6 0.000000212 -0.000000981 -0.000001539 16 6 0.000000149 -0.000000789 -0.000000426 17 6 -0.000000193 0.000001779 0.000000349 18 6 0.000000171 -0.000001065 -0.000001357 19 6 0.000000097 -0.000000556 -0.000000464 20 6 -0.000000239 0.000002099 0.000000226 21 6 0.000000030 -0.000001843 0.000003518 22 6 0.000000383 -0.000002572 -0.000001670 23 6 -0.000000101 0.000000914 -0.000000161 24 6 0.000000088 -0.000000320 -0.000001086 25 6 -0.000000283 0.000000185 0.000004727 26 6 0.000000233 -0.000001146 -0.000001132 27 6 -0.000000057 0.000001258 -0.000000730 28 6 0.000000138 -0.000000407 -0.000000992 29 6 -0.000000102 0.000001962 -0.000000337 30 6 -0.000000092 0.000001130 -0.000000539 31 6 -0.000000366 0.000001809 -0.000000137 32 1 0.000000266 -0.000001285 -0.000001999 33 1 0.000000087 -0.000001406 0.000001339 34 1 0.000000232 -0.000002375 0.000000791 35 1 -0.000000097 0.000001929 -0.000002259 36 1 -0.000000008 0.000001444 -0.000002706 37 1 0.000000136 0.000000680 -0.000003816 38 1 -0.000000251 0.000001406 0.000001677 39 1 -0.000000348 0.000002685 0.000000602 40 1 0.000000208 -0.000001469 -0.000000796 41 1 -0.000000402 0.000003225 0.000000480 42 1 0.000000166 -0.000002900 0.000003119 43 1 0.000000509 -0.000003485 -0.000001823 44 1 -0.000000433 0.000001034 0.000005632 45 1 0.000000349 -0.000002370 -0.000001413 46 1 -0.000000189 0.000001875 -0.000000608 47 1 0.000000162 -0.000001099 -0.000000946 48 1 -0.000000366 0.000003162 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001527 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 0.000000018 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= -8.09D-11 DEPred=-2.23D-12 R= 3.63D+01 Trust test= 3.63D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.39705747D-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= 6.91406009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 0.00000 0.00000 -3.13787 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 0.00000 -0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 -0.00000 0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 -0.00000 0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91645 -0.00000 0.00000 -0.00000 -0.00000 1.91645 D64 -1.25246 -0.00000 0.00000 -0.00000 -0.00000 -1.25246 D65 -2.18634 0.00000 0.00000 -0.00000 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-0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 0.00000 0.00000 0.00002 0.00002 -3.12423 D90 0.01753 0.00000 0.00000 0.00002 0.00002 0.01755 D91 0.01573 0.00000 0.00000 0.00002 0.00002 0.01575 D92 -3.12568 0.00000 0.00000 0.00002 0.00002 -3.12567 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-6.376232D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699189 2.560511 2 9 0 -3.564200 -1.141141 1.726116 3 9 0 -6.997825 -1.095859 -1.446828 4 8 0 -0.865136 0.299107 -1.248619 5 7 0 -2.138686 2.031013 0.744904 6 7 0 1.551832 -1.018684 0.226076 7 7 0 -1.836907 2.740397 -0.362823 8 7 0 -3.519361 3.728116 0.763303 9 7 0 8.662036 0.908771 -1.677664 10 6 0 -1.555351 -0.206454 -0.134779 11 6 0 -0.883254 -1.559372 0.254229 12 6 0 -1.436224 0.798078 1.034081 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502905 -0.946773 15 6 0 0.480489 -1.380394 0.864380 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507677 -0.230942 -1.770222 18 6 0 2.651607 -0.963623 1.052157 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838470 -0.441989 -2.116405 21 6 0 -3.143252 2.630362 1.400125 22 6 0 2.402606 -1.301810 2.359314 23 6 0 -5.711750 -0.886720 -1.136790 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694764 3.745800 -0.308715 26 6 0 5.110004 -0.509808 1.272888 27 6 0 4.036724 -0.229549 -0.871130 28 6 0 6.322521 -0.131790 0.722079 29 6 0 5.244368 0.149956 -1.433823 30 6 0 6.396698 0.200973 -0.638269 31 6 0 7.645469 0.591178 -1.211233 32 1 0 -1.524012 -2.012516 1.016871 33 1 0 -0.379408 1.029944 1.189496 34 1 0 -1.852706 0.390278 1.955065 35 1 0 -0.145844 -2.084452 -1.712893 36 1 0 -1.791227 -2.664026 -1.378802 37 1 0 -0.399241 -3.470722 -0.634992 38 1 0 -1.068409 1.252706 -1.303733 39 1 0 -2.801786 0.108825 -2.519677 40 1 0 -5.983362 -1.475475 0.925896 41 1 0 -5.196848 -0.267896 -3.124662 42 1 0 -3.555731 2.243186 2.321514 43 1 0 3.085090 -1.341502 3.196203 44 1 0 -2.716514 4.514515 -1.069103 45 1 0 5.073551 -0.764619 2.326794 46 1 0 3.139911 -0.270848 -1.478757 47 1 0 7.214246 -0.092785 1.338422 48 1 0 5.301341 0.407593 -2.486083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055909 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815574 7 N 5.912195 4.734295 6.521274 2.772882 1.349577 8 N 7.136049 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855688 15.789334 9.556295 11.125820 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653917 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918417 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657664 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808897 6.070222 4.200048 1.340778 22 C 1.710429 6.002460 10.143827 5.124281 5.859809 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128795 5.189850 6.622878 25 C 7.053719 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708950 12.423358 6.535644 7.699224 27 C 4.973003 8.083981 11.083465 4.944715 6.771809 28 C 6.072588 9.988700 13.530159 7.465369 8.733285 29 C 6.289889 9.446852 12.305426 6.114130 7.924311 30 C 6.761257 10.325264 13.481424 7.288099 8.838269 31 C 8.185532 11.716895 14.742037 8.515697 10.081135 32 H 2.767225 2.329097 6.072290 3.303053 4.099014 33 H 3.256702 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939816 6.928040 2.532644 5.191266 36 H 4.786750 3.886275 5.438054 3.107209 5.164711 37 H 3.830543 4.584621 7.059771 3.847753 5.932864 38 H 5.192015 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168656 6.683604 44 H 7.988065 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666794 12.651800 7.013066 7.895207 46 H 4.905287 7.481559 10.171301 4.051940 6.173072 47 H 6.770904 10.836247 14.517119 8.492513 9.609377 48 H 7.114108 9.936751 12.434223 6.290352 8.272169 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738318 12.739445 0.000000 10 C 3.231798 2.969042 4.488288 10.393230 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589146 2.425797 3.605261 10.456609 1.545803 13 C 4.669999 3.409158 4.386775 11.831901 1.533403 14 C 3.018413 5.376603 7.010243 10.085076 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661409 12.931005 2.574527 17 C 5.495850 3.687967 4.700322 12.223315 2.546930 18 C 1.376571 5.989048 7.757365 6.861708 4.436284 19 C 6.849445 5.215236 5.204193 14.225848 3.864169 20 C 6.830502 4.712962 5.236654 13.575003 3.842030 21 C 6.061166 2.196960 1.323656 12.320775 3.595119 22 C 2.314019 6.459329 7.932030 7.769449 4.804761 23 C 7.391511 5.363713 5.451022 14.495588 4.329254 24 C 2.453373 6.717383 8.618591 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785571 4.116895 26 C 3.743709 7.842127 9.627337 4.830638 6.819128 27 C 2.828655 6.601401 8.684982 4.831126 5.640395 28 C 4.877712 8.717955 10.571812 3.509255 7.924686 29 C 4.213764 7.615896 9.717692 3.509376 6.931863 30 C 5.070245 8.620719 10.617597 2.590961 7.978382 31 C 6.464513 9.759835 11.764038 1.162684 9.297852 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731235 4.161860 9.485937 2.159913 34 H 4.070068 3.300896 3.916529 11.136667 2.193617 35 H 2.788829 5.287869 7.162270 9.302655 2.829140 36 H 4.056948 5.499281 6.959493 11.051014 2.764578 37 H 3.249710 6.381142 7.969546 10.117997 3.498893 38 H 3.790144 1.920709 4.050612 9.743700 1.932024 39 H 5.269196 3.536691 4.938839 11.522505 2.709380 40 H 7.581395 6.052063 5.759783 15.064888 4.726809 41 H 7.572041 5.288363 5.822229 13.983812 4.712078 42 H 6.412320 3.226026 2.152757 12.924703 4.004451 43 H 3.358086 7.318102 8.674031 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951700 4.950637 45 H 4.108536 8.202049 9.821777 5.631443 7.093182 46 H 2.446980 5.922974 8.084829 5.650215 4.884251 47 H 5.844445 9.635586 11.407908 3.492276 8.893204 48 H 4.842406 7.804152 9.969412 3.492706 7.274607 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581608 7.045898 5.325874 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679872 8.326093 6.620463 4.728341 27 C 5.219296 5.885491 7.081132 5.345117 4.121074 28 C 7.360711 7.820494 9.434410 7.690334 5.975667 29 C 6.581722 7.151288 8.351135 6.619093 5.506201 30 C 7.542749 8.031684 9.450555 7.694304 6.305570 31 C 8.916925 9.357424 10.751294 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818379 8.580521 6.945467 4.859429 46 H 4.566113 5.328974 6.253280 4.559608 3.714015 47 H 8.300353 8.701545 10.409953 8.675429 6.872128 48 H 7.044677 7.611755 8.613064 6.933253 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827753 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797893 1.469647 9.267846 9.165724 25 C 4.878311 4.314082 7.253573 5.543563 5.039920 26 C 9.117099 9.143452 2.509658 10.483534 10.510187 27 C 8.136409 7.597786 2.481219 9.433189 8.964648 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457600 8.766786 3.760660 10.737427 10.123237 30 C 10.474945 9.978202 4.270776 11.795611 11.350211 31 C 11.821733 11.197366 5.699034 13.127684 12.559279 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167405 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988110 36 H 3.345345 3.003216 5.342257 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101123 4.363318 5.343286 43 H 7.573203 8.328463 2.219827 8.915730 9.582052 44 H 5.764072 4.861776 7.957793 6.324347 5.492401 45 H 9.227916 9.524065 2.744105 10.599314 10.867118 46 H 7.388451 6.654094 2.669063 8.637363 8.005651 47 H 11.240174 11.164335 4.653813 12.608158 12.542956 48 H 9.807953 8.861094 4.628225 11.031366 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831967 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590004 7.959533 0.000000 26 C 8.831370 3.022846 11.093195 1.402964 9.029179 27 C 8.055418 3.775693 9.774211 1.402382 7.837898 28 C 9.883830 4.406271 12.200369 2.424425 9.869634 29 C 9.194338 4.956927 11.009062 2.425332 8.787820 30 C 10.053240 5.215040 12.167420 2.801321 9.763662 31 C 11.286007 6.619655 13.438937 4.229598 10.848345 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813811 6.125282 4.665772 3.870579 34 H 2.644134 4.597201 5.107105 6.059902 4.134403 35 H 6.395687 4.867237 5.722392 4.890383 6.516176 36 H 6.130330 5.780777 4.311367 6.390268 6.561046 37 H 6.992462 4.639008 5.928881 5.348560 7.579847 38 H 3.676106 5.656096 5.115235 5.628946 3.138567 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014879 8.509365 2.162193 9.983307 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933268 5.138540 8.219872 3.149161 43 H 7.602226 1.080621 9.816621 2.946992 8.460012 44 H 3.135160 8.472843 6.176516 8.523593 1.081474 45 H 8.938706 2.724625 11.328461 2.165072 9.361437 46 H 7.495540 4.041941 8.879648 2.146511 7.179547 47 H 10.709673 5.065160 13.184778 3.407462 10.753431 48 H 9.557953 5.899373 11.170677 3.408667 8.934330 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701880 5.033362 6.817915 6.267618 7.067074 34 H 7.053712 6.561780 8.284150 7.868340 8.649502 35 H 6.246466 4.652216 7.182042 5.841648 7.013048 36 H 7.700591 6.336357 8.755503 7.577672 8.706246 37 H 6.539021 5.498978 7.627070 6.752611 7.724386 38 H 6.922299 5.333537 7.787593 6.409691 7.568145 39 H 8.795606 7.042544 9.686065 8.119197 9.389372 40 H 11.140722 10.255914 12.380702 11.587589 12.590591 41 H 11.208397 9.504669 12.145443 10.585486 11.866435 42 H 9.152790 8.599580 10.284871 9.794177 10.582145 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590783 8.255396 10.319914 9.086145 10.091724 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387769 3.255224 0.000000 34 H 10.014046 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263552 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030417 2.473890 4.856455 4.871169 1.774211 38 H 8.739442 4.031682 2.596254 3.461022 3.486426 39 H 10.539916 4.317403 4.524858 4.582934 3.537710 40 H 13.949315 4.492493 6.144177 4.647854 6.435112 41 H 13.012467 5.803940 6.595762 6.117198 5.550280 42 H 11.860705 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653319 5.377854 5.923692 44 H 11.080769 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852236 7.031714 6.730759 46 H 4.595074 5.568998 4.604046 6.095445 3.760342 47 H 2.674790 8.952425 7.677648 9.100726 8.212685 48 H 2.674674 8.044443 6.794712 8.420480 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655059 43 H 6.816026 5.599303 6.650632 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639130 7.108607 45 H 8.028970 6.785766 7.414446 9.288278 11.167952 46 H 5.482099 4.845279 4.479042 6.044124 9.511445 47 H 9.751571 8.559790 8.797370 10.735291 13.276252 48 H 7.808036 7.138943 6.533444 8.108703 11.938679 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597077 0.000000 44 H 5.766180 4.166474 9.281399 0.000000 45 H 11.638135 9.138459 2.245583 10.004323 0.000000 46 H 8.497680 8.099016 4.796306 7.573984 4.297090 47 H 13.190338 11.064160 4.696868 11.209076 2.451696 48 H 10.539262 10.243540 6.345035 9.119245 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635657440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3407 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2716 1891. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000436 -0.000002901 -0.000001942 2 9 0.000000296 -0.000002229 -0.000000724 3 9 -0.000000148 0.000001185 -0.000000233 4 8 -0.000000182 0.000001360 0.000000561 5 7 -0.000000093 -0.000000997 0.000002761 6 7 0.000000063 -0.000000160 -0.000001262 7 7 -0.000000227 0.000000224 0.000003525 8 7 -0.000000153 -0.000001117 0.000004879 9 7 -0.000000298 0.000002457 0.000000019 10 6 -0.000000055 0.000000007 0.000000105 11 6 0.000000106 -0.000000343 -0.000001562 12 6 0.000000079 -0.000001279 0.000001214 13 6 -0.000000083 0.000000314 -0.000000042 14 6 0.000000032 0.000001005 -0.000002654 15 6 0.000000229 -0.000001004 -0.000001546 16 6 0.000000168 -0.000000773 -0.000000476 17 6 -0.000000173 0.000001772 0.000000384 18 6 0.000000159 -0.000001062 -0.000001345 19 6 0.000000103 -0.000000555 -0.000000448 20 6 -0.000000227 0.000002106 0.000000211 21 6 0.000000097 -0.000001884 0.000003501 22 6 0.000000388 -0.000002597 -0.000001661 23 6 -0.000000110 0.000000912 -0.000000153 24 6 0.000000073 -0.000000322 -0.000001096 25 6 -0.000000298 0.000000211 0.000004707 26 6 0.000000260 -0.000001150 -0.000001088 27 6 -0.000000079 0.000001252 -0.000000757 28 6 0.000000141 -0.000000405 -0.000000964 29 6 -0.000000150 0.000001946 -0.000000353 30 6 -0.000000120 0.000001123 -0.000000508 31 6 -0.000000230 0.000001842 -0.000000200 32 1 0.000000273 -0.000001279 -0.000002006 33 1 0.000000076 -0.000001408 0.000001341 34 1 0.000000240 -0.000002372 0.000000785 35 1 -0.000000095 0.000001930 -0.000002261 36 1 -0.000000007 0.000001442 -0.000002709 37 1 0.000000136 0.000000679 -0.000003819 38 1 -0.000000250 0.000001398 0.000001680 39 1 -0.000000357 0.000002681 0.000000598 40 1 0.000000204 -0.000001468 -0.000000796 41 1 -0.000000407 0.000003226 0.000000474 42 1 0.000000161 -0.000002894 0.000003133 43 1 0.000000515 -0.000003485 -0.000001831 44 1 -0.000000437 0.000001035 0.000005632 45 1 0.000000338 -0.000002352 -0.000001418 46 1 -0.000000189 0.000001856 -0.000000610 47 1 0.000000160 -0.000001080 -0.000000929 48 1 -0.000000368 0.000003152 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001527 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 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 Trust test= 0.00D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-9.27384052D-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= 6.91406006D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 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2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 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D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.601383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699180 2.560497 2 9 0 -3.564199 -1.141171 1.726102 3 9 0 -6.997826 -1.095853 -1.446839 4 8 0 -0.865140 0.299131 -1.248611 5 7 0 -2.138699 2.031006 0.744934 6 7 0 1.551835 -1.018682 0.226062 7 7 0 -1.836925 2.740405 -0.362786 8 7 0 -3.519374 3.728109 0.763360 9 7 0 8.662060 0.908720 -1.677666 10 6 0 -1.555355 -0.206447 -0.134778 11 6 0 -0.883251 -1.559367 0.254211 12 6 0 -1.436232 0.798070 1.034094 13 6 0 -3.029951 -0.451150 -0.476846 14 6 0 -0.800253 -2.502885 -0.946803 15 6 0 0.480491 -1.380392 0.864364 16 6 0 -3.962136 -0.902183 0.458129 17 6 0 -3.507681 -0.230918 -1.770222 18 6 0 2.651608 -0.963616 1.052145 19 6 0 -5.296486 -1.126430 0.164168 20 6 0 -4.838473 -0.441965 -2.116408 21 6 0 -3.143261 2.630347 1.400167 22 6 0 2.402603 -1.301799 2.359303 23 6 0 -5.711751 -0.886713 -1.136799 24 6 0 3.948696 -0.565167 0.487642 25 6 0 -2.694782 3.745806 -0.308661 26 6 0 5.109981 -0.509691 1.272911 27 6 0 4.036760 -0.229672 -0.871168 28 6 0 6.322503 -0.131686 0.722104 29 6 0 5.244408 0.149818 -1.433859 30 6 0 6.396712 0.200948 -0.638274 31 6 0 7.645488 0.591139 -1.211236 32 1 0 -1.524007 -2.012524 1.016848 33 1 0 -0.379418 1.029939 1.189513 34 1 0 -1.852713 0.390257 1.955073 35 1 0 -0.145840 -2.084421 -1.712918 36 1 0 -1.791221 -2.664002 -1.378835 37 1 0 -0.399234 -3.470705 -0.635035 38 1 0 -1.068419 1.252730 -1.303714 39 1 0 -2.801792 0.108862 -2.519672 40 1 0 -5.983360 -1.475502 0.925878 41 1 0 -5.196852 -0.267858 -3.124662 42 1 0 -3.555736 2.243159 2.321553 43 1 0 3.085087 -1.341497 3.196192 44 1 0 -2.716535 4.514531 -1.069040 45 1 0 5.073501 -0.764393 2.326842 46 1 0 3.139967 -0.271058 -1.478819 47 1 0 7.214206 -0.092590 1.338472 48 1 0 5.301406 0.407356 -2.486142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430591 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595113 4.267119 6.292464 0.000000 5 N 5.055887 3.613509 6.179986 2.931819 0.000000 6 N 2.560021 5.332816 8.712132 3.122989 4.815585 7 N 5.912175 4.734296 6.521268 2.772881 1.349577 8 N 7.136025 4.963746 6.344700 4.780259 2.187867 9 N 9.345860 12.855702 15.789351 9.556319 11.125866 10 C 3.848752 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086880 6.363681 2.390150 3.835067 12 C 3.653897 2.961042 6.377562 2.405375 1.448173 13 C 5.007997 2.369500 4.135282 2.417632 2.906574 14 C 3.918426 4.078980 6.374926 2.818970 5.020914 15 C 1.746932 4.142382 7.832486 3.015988 4.302563 16 C 5.222123 1.350269 3.589125 3.734635 3.465657 17 C 6.248910 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254758 9.968650 4.388112 5.657666 19 C 6.530297 2.332525 2.343253 4.864668 4.503145 20 C 7.395832 4.108229 2.353443 4.133965 4.646681 21 C 5.937836 3.808906 6.070228 4.200051 1.340778 22 C 1.710429 6.002455 10.143825 5.124273 5.859796 23 C 7.489971 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636043 11.128800 5.189856 6.622892 25 C 7.053697 5.364577 6.576723 4.013810 2.088021 26 C 4.698069 8.708934 12.423349 6.535621 7.699172 27 C 4.973004 8.084009 11.083489 4.944767 6.771908 28 C 6.072586 9.988690 13.530155 7.465356 8.733252 29 C 6.289890 9.446881 12.305452 6.114180 7.924410 30 C 6.761256 10.325275 13.481436 7.288117 8.838304 31 C 8.185532 11.716907 14.742051 8.515718 10.081177 32 H 2.767226 2.329094 6.072292 3.303053 4.099014 33 H 3.256678 3.891590 7.434559 2.591227 2.072404 34 H 3.393019 2.308003 6.344581 3.353684 2.058709 35 H 4.383508 4.939813 6.928042 2.532645 5.191267 36 H 4.786758 3.886270 5.438055 3.107208 5.164710 37 H 3.830560 4.584615 7.059771 3.847754 5.932864 38 H 5.192000 4.597768 6.379200 0.976581 2.438887 39 H 6.457615 4.491152 4.495443 2.324310 3.846034 40 H 6.933695 2.569918 2.608267 5.837285 5.206703 41 H 8.351579 5.192123 2.596954 4.754447 5.441585 42 H 5.843690 3.436324 6.098996 4.874897 2.130430 43 H 2.445228 6.812804 11.103297 6.168649 6.683591 44 H 7.988043 6.365400 7.067431 4.607549 3.129264 45 H 4.428411 8.666759 12.651777 7.013018 7.895095 46 H 4.905291 7.481607 10.171340 4.052036 6.173240 47 H 6.770902 10.836226 14.517105 8.492485 9.609307 48 H 7.114110 9.936794 12.434263 6.290428 8.272318 6 7 8 9 10 6 N 0.000000 7 N 5.095210 0.000000 8 N 6.966913 2.252643 0.000000 9 N 7.608834 10.738373 12.739501 0.000000 10 C 3.231804 2.969041 4.488291 10.393251 0.000000 11 C 2.494550 4.447271 5.930075 10.046720 1.559945 12 C 3.589157 2.425797 3.605261 10.456643 1.545803 13 C 4.670003 3.409155 4.386782 11.831920 1.533403 14 C 3.018408 5.376602 7.010247 10.085067 2.550135 15 C 1.298477 4.884391 6.488906 8.867921 2.553644 16 C 5.520082 4.296379 4.661417 12.931021 2.574526 17 C 5.495855 3.687962 4.700328 12.223335 2.546930 18 C 1.376571 5.989051 7.757364 6.861708 4.436285 19 C 6.849448 5.215233 5.204202 14.225863 3.864169 20 C 6.830505 4.712956 5.236660 13.575023 3.842030 21 C 6.061177 2.196959 1.323656 12.320822 3.595122 22 C 2.314019 6.459318 7.932013 7.769447 4.804755 23 C 7.391515 5.363708 5.451029 14.495605 4.329254 24 C 2.453374 6.717399 8.618603 5.392281 5.550735 25 C 6.404688 1.322755 1.352588 11.785631 4.116896 26 C 3.743711 7.842074 9.627271 4.830637 6.819109 27 C 2.828657 6.601513 8.685094 4.831126 5.640439 28 C 4.877714 8.717921 10.571767 3.509254 7.924675 29 C 4.213766 7.616011 9.717809 3.509375 6.931905 30 C 5.070247 8.620760 10.617636 2.590961 7.978398 31 C 6.464515 9.759885 11.764087 1.162684 9.297871 32 H 3.327742 4.958996 6.082813 10.933893 2.142228 33 H 2.975705 2.731237 4.161857 9.485975 2.159913 34 H 4.070078 3.300896 3.916528 11.136698 2.193617 35 H 2.788824 5.287869 7.162275 9.302647 2.829141 36 H 4.056944 5.499278 6.959497 11.051006 2.764577 37 H 3.249704 6.381141 7.969549 10.117978 3.498893 38 H 3.790152 1.920709 4.050615 9.743736 1.932024 39 H 5.269201 3.536685 4.938843 11.522528 2.709381 40 H 7.581397 6.052061 5.759792 15.064902 4.726809 41 H 7.572045 5.288356 5.822234 13.983833 4.712078 42 H 6.412330 3.226026 2.152757 12.924744 4.004455 43 H 3.358087 7.318091 8.674012 7.740839 5.823865 44 H 7.107230 2.102387 2.149581 11.951767 4.950638 45 H 4.108537 8.201932 9.821637 5.631443 7.093138 46 H 2.446982 5.923166 8.085019 5.650215 4.884329 47 H 5.844447 9.635513 11.407815 3.492276 8.893179 48 H 4.842408 7.804327 9.969595 3.492706 7.274670 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871116 2.486086 0.000000 16 C 3.154838 3.098836 1.395199 3.812294 4.486719 17 C 3.570817 3.635094 1.396262 3.629051 4.916080 18 C 3.672445 4.451326 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831665 5.824794 20 C 4.744703 4.799854 2.441106 4.682156 6.169038 21 C 4.896383 2.530849 3.609936 6.111303 5.431822 22 C 3.910831 4.571902 6.187083 4.757230 2.436296 23 C 5.069693 5.082454 2.795945 5.174062 6.526273 24 C 4.938688 5.581620 7.045903 5.325871 3.582591 25 C 5.634123 3.475067 4.213676 6.560686 6.142984 26 C 6.169150 6.679834 8.326077 6.620485 4.728341 27 C 5.219299 5.885569 7.081168 5.345083 4.121077 28 C 7.360713 7.820470 9.434401 7.690351 5.975668 29 C 6.581725 7.151362 8.351171 6.619063 5.506204 30 C 7.542752 8.031711 9.450569 7.694297 6.305571 31 C 8.916928 9.357455 10.751311 8.998525 7.715713 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185683 3.537448 1.091009 2.744144 36 H 2.170591 4.234877 2.691607 1.092990 3.440970 37 H 2.162925 4.699340 4.007918 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782055 3.746067 39 H 3.762740 3.868981 2.130447 3.647095 4.943982 40 H 5.144830 5.084998 3.426304 5.605983 6.464843 41 H 5.629559 5.707339 3.426366 5.391521 7.027253 42 H 5.086776 2.870214 3.920050 6.387470 5.616462 43 H 4.944737 5.449288 7.188714 5.797335 3.496120 44 H 6.481062 4.458075 5.010679 7.275383 6.979193 45 H 6.356940 6.818293 8.580485 6.945509 4.859428 46 H 4.566117 5.329106 6.253340 4.559543 3.714019 47 H 8.300354 8.701495 10.409933 8.675458 6.872128 48 H 7.044680 7.611865 8.613118 6.933204 6.137031 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746566 4.286141 6.827752 4.503048 4.967810 22 C 6.654628 7.289117 1.372965 8.007830 8.555963 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918063 7.797899 1.469648 9.267850 9.165730 25 C 4.878315 4.314082 7.253575 5.543565 5.039919 26 C 9.117084 9.143438 2.509658 10.483522 10.510176 27 C 8.136439 7.597821 2.481220 9.433216 8.964678 28 C 10.316838 10.141699 3.778426 11.674832 11.520452 29 C 9.457631 8.766822 3.760660 10.737455 10.123269 30 C 10.474957 9.978217 4.270776 11.795623 11.350225 31 C 11.821748 11.197384 5.699034 13.127698 12.559296 32 H 2.736695 3.857051 4.305486 3.967849 4.823861 33 H 4.135685 4.487296 3.630461 5.466152 5.742716 34 H 2.891523 4.123421 4.789276 4.167403 5.117061 35 H 4.547004 3.839365 4.089926 5.565101 4.988113 36 H 3.345342 3.003217 5.342257 4.126968 3.842812 37 H 4.526211 4.631124 4.294148 5.487935 5.574458 38 H 4.015139 2.892895 4.929591 5.068692 4.212573 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165450 8.917854 3.400511 1.084124 42 H 3.678408 4.781840 7.101122 4.363331 5.343295 43 H 7.573199 8.328460 2.219827 8.915727 9.582050 44 H 5.764074 4.861775 7.957794 6.324349 5.492399 45 H 9.227883 9.524033 2.744104 10.599286 10.867091 46 H 7.388502 6.654153 2.669065 8.637407 8.005701 47 H 11.240155 11.164317 4.653813 12.608142 12.542940 48 H 9.807999 8.861148 4.628225 11.031407 10.182102 21 22 23 24 25 21 C 0.000000 22 C 6.865736 0.000000 23 C 5.040144 8.845212 0.000000 24 C 7.831978 2.536957 9.801349 0.000000 25 C 2.089372 7.653738 5.590005 7.959548 0.000000 26 C 8.831310 3.022843 11.093184 1.402964 9.029117 27 C 8.055518 3.775694 9.774238 1.402382 7.838016 28 C 9.883789 4.406268 12.200363 2.424425 9.869593 29 C 9.194440 4.956927 11.009091 2.425332 8.787943 30 C 10.053274 5.215038 12.167433 2.801321 9.763705 31 C 11.286049 6.619653 13.438952 4.229598 10.848399 32 H 4.932055 4.210176 4.841782 5.685541 6.023791 33 H 3.200705 3.813797 6.125281 4.665786 3.870579 34 H 2.644133 4.597192 5.107103 6.059913 4.134403 35 H 6.395691 4.867242 5.722393 4.890380 6.516179 36 H 6.130334 5.780782 4.311368 6.390266 6.561047 37 H 6.992465 4.639020 5.928880 5.348556 7.579848 38 H 3.676108 5.656086 5.115234 5.628956 3.138569 39 H 4.673288 7.271870 3.372147 7.420737 4.257626 40 H 5.014888 8.509363 2.162193 9.983311 6.292923 41 H 5.752469 9.428395 2.144692 9.837591 5.504517 42 H 1.081204 6.933251 5.138551 8.219881 3.149161 43 H 7.602209 1.080621 9.816619 2.946991 8.459997 44 H 3.135160 8.472828 6.176516 8.523609 1.081474 45 H 8.938578 2.724620 11.328435 2.165072 9.361304 46 H 7.495710 4.041944 8.879692 2.146511 7.179747 47 H 10.709591 5.065156 13.184763 3.407462 10.753343 48 H 9.558111 5.899374 11.170720 3.408667 8.934523 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385297 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806899 6.137205 8.074165 7.516191 8.389081 33 H 5.701834 5.033453 6.817887 6.267704 7.067104 34 H 7.053677 6.561847 8.284129 7.868406 8.649526 35 H 6.246487 4.652180 7.182059 5.841616 7.013042 36 H 7.700611 6.336328 8.755518 7.577644 8.706240 37 H 6.539060 5.498917 7.627098 6.752555 7.724372 38 H 6.922265 5.333616 7.787572 6.409769 7.568172 39 H 8.795592 7.042582 9.686059 8.119237 9.389388 40 H 11.140710 10.255938 12.380696 11.587614 12.590601 41 H 11.208387 9.504698 12.145439 10.585518 11.866450 42 H 9.152731 8.599672 10.284830 9.794271 10.582175 43 H 2.913950 4.322644 4.250366 5.322035 5.296142 44 H 9.590719 8.255520 10.319871 9.086277 10.091771 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387804 3.255222 0.000000 34 H 10.014075 2.600320 1.779291 0.000000 35 H 8.253187 3.058780 4.263554 4.742531 0.000000 36 H 9.983762 2.497023 4.715379 4.521860 1.776177 37 H 9.030400 2.473889 4.856456 4.871169 1.774211 38 H 8.739475 4.031681 2.596256 3.461022 3.486427 39 H 10.539936 4.317406 4.524857 4.582933 3.537714 40 H 13.949328 4.492493 6.144176 4.647853 6.435112 41 H 13.012485 5.803944 6.595761 6.117196 5.550283 42 H 11.860742 4.892956 3.583632 2.543195 6.828784 43 H 6.630065 5.142330 4.653306 5.377846 5.923697 44 H 11.080828 6.955249 4.765036 5.186625 7.111203 45 H 4.579365 6.841127 5.852133 7.031634 6.730799 46 H 4.595074 5.568995 4.604200 6.095557 3.760268 47 H 2.674790 8.952428 7.677590 9.100680 8.212713 48 H 2.674674 8.044440 6.794837 8.420576 6.039811 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164102 4.705045 2.406568 0.000000 40 H 4.929326 6.131864 6.047394 4.950192 0.000000 41 H 4.515279 6.282803 4.761512 2.498849 4.299288 42 H 6.394264 7.166112 4.506691 5.344260 4.655073 43 H 6.816030 5.599314 6.650623 8.332466 9.349278 44 H 7.244550 8.325998 3.662063 4.639128 7.108609 45 H 8.029008 6.785843 7.414372 9.288246 11.167925 46 H 5.482043 4.845168 4.479186 6.044189 9.511485 47 H 9.751597 8.559840 8.797324 10.735273 13.276236 48 H 7.807992 7.138855 6.533564 8.108763 11.938717 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473605 7.597058 0.000000 44 H 5.766176 4.166474 9.281384 0.000000 45 H 11.638110 9.138333 2.245575 10.004185 0.000000 46 H 8.497727 8.099170 4.796308 7.574193 4.297091 47 H 13.190325 11.064079 4.696863 11.208983 2.451696 48 H 10.539310 10.243684 6.345035 9.119454 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760696 0.0622955 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2628065036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2508 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2842 216. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000512 -0.000003003 -0.000001972 2 9 0.000000281 -0.000002231 -0.000000726 3 9 -0.000000124 0.000001188 -0.000000239 4 8 -0.000000269 0.000001362 0.000000585 5 7 0.000000019 -0.000000989 0.000002611 6 7 0.000000071 -0.000000295 -0.000001245 7 7 -0.000000215 0.000000282 0.000003467 8 7 -0.000000248 -0.000001075 0.000004781 9 7 -0.000000197 0.000002489 -0.000000031 10 6 0.000000101 0.000000094 -0.000000007 11 6 0.000000162 -0.000000459 -0.000001486 12 6 0.000000062 -0.000001300 0.000001210 13 6 0.000000001 0.000000355 0.000000110 14 6 0.000000021 0.000001001 -0.000002627 15 6 0.000000146 -0.000000793 -0.000001574 16 6 0.000000109 -0.000000798 -0.000000393 17 6 -0.000000266 0.000001784 0.000000227 18 6 0.000000305 -0.000001050 -0.000001317 19 6 0.000000034 -0.000000553 -0.000000551 20 6 -0.000000259 0.000002087 0.000000240 21 6 -0.000000006 -0.000001762 0.000003567 22 6 0.000000322 -0.000002499 -0.000001709 23 6 -0.000000045 0.000000904 -0.000000107 24 6 0.000000090 -0.000000357 -0.000001043 25 6 -0.000000210 0.000000057 0.000004843 26 6 0.000000200 -0.000001146 -0.000001221 27 6 -0.000000186 0.000001201 -0.000000565 28 6 0.000000039 -0.000000509 -0.000000815 29 6 -0.000000131 0.000002026 -0.000000448 30 6 -0.000000030 0.000001151 -0.000000550 31 6 -0.000000320 0.000001812 -0.000000163 32 1 0.000000240 -0.000001307 -0.000001997 33 1 0.000000085 -0.000001416 0.000001311 34 1 0.000000214 -0.000002378 0.000000807 35 1 -0.000000088 0.000001936 -0.000002263 36 1 -0.000000008 0.000001435 -0.000002706 37 1 0.000000147 0.000000680 -0.000003819 38 1 -0.000000261 0.000001411 0.000001670 39 1 -0.000000323 0.000002694 0.000000585 40 1 0.000000235 -0.000001456 -0.000000792 41 1 -0.000000384 0.000003218 0.000000503 42 1 0.000000140 -0.000002932 0.000003182 43 1 0.000000481 -0.000003479 -0.000001855 44 1 -0.000000438 0.000001014 0.000005651 45 1 0.000000347 -0.000002376 -0.000001448 46 1 -0.000000179 0.000001908 -0.000000598 47 1 0.000000173 -0.000001111 -0.000000974 48 1 -0.000000350 0.000003185 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000042 Search for a local minimum. Step number 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= 2.59D-11 DEPred=-1.60D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.17940222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30691 0.69309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 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3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.280059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699198 2.560504 2 9 0 -3.564199 -1.141145 1.726114 3 9 0 -6.997828 -1.095853 -1.446825 4 8 0 -0.865138 0.299109 -1.248621 5 7 0 -2.138685 2.031010 0.744909 6 7 0 1.551831 -1.018684 0.226072 7 7 0 -1.836909 2.740397 -0.362818 8 7 0 -3.519356 3.728117 0.763318 9 7 0 8.662040 0.908770 -1.677659 10 6 0 -1.555352 -0.206454 -0.134781 11 6 0 -0.883254 -1.559373 0.254222 12 6 0 -1.436222 0.798075 1.034081 13 6 0 -3.029949 -0.451154 -0.476844 14 6 0 -0.800259 -2.502903 -0.946783 15 6 0 0.480489 -1.380398 0.864374 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507680 -0.230937 -1.770222 18 6 0 2.651606 -0.963625 1.052153 19 6 0 -5.296487 -1.126417 0.164181 20 6 0 -4.838473 -0.441982 -2.116404 21 6 0 -3.143247 2.630360 1.400136 22 6 0 2.402604 -1.301817 2.359309 23 6 0 -5.711753 -0.886715 -1.136789 24 6 0 3.948692 -0.565169 0.487648 25 6 0 -2.694764 3.745801 -0.308704 26 6 0 5.109995 -0.509773 1.272896 27 6 0 4.036733 -0.229583 -0.871140 28 6 0 6.322513 -0.131755 0.722089 29 6 0 5.244378 0.149921 -1.433831 30 6 0 6.396700 0.200972 -0.638267 31 6 0 7.645471 0.591177 -1.211229 32 1 0 -1.524012 -2.012520 1.016864 33 1 0 -0.379407 1.029940 1.189495 34 1 0 -1.852703 0.390273 1.955065 35 1 0 -0.145845 -2.084448 -1.712901 36 1 0 -1.791228 -2.664022 -1.378813 37 1 0 -0.399242 -3.470721 -0.635005 38 1 0 -1.068412 1.252709 -1.303733 39 1 0 -2.801790 0.108832 -2.519677 40 1 0 -5.983362 -1.475475 0.925897 41 1 0 -5.196852 -0.267887 -3.124660 42 1 0 -3.555722 2.243183 2.321526 43 1 0 3.085089 -1.341514 3.196197 44 1 0 -2.716516 4.514517 -1.069091 45 1 0 5.073534 -0.764554 2.326809 46 1 0 3.139926 -0.270909 -1.478774 47 1 0 7.214231 -0.092723 1.338440 48 1 0 5.301358 0.407531 -2.486097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055908 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332812 8.712130 3.122985 4.815572 7 N 5.912196 4.734293 6.521271 2.772881 1.349577 8 N 7.136047 4.963738 6.344697 4.780258 2.187867 9 N 9.345860 12.855688 15.789340 9.556300 11.125822 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369500 4.135282 2.417631 2.906574 14 C 3.918417 4.078986 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968649 4.388114 5.657661 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937857 3.808899 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124282 5.859807 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128796 5.189852 6.622876 25 C 7.053719 5.364572 6.576723 4.013809 2.088021 26 C 4.698071 8.708942 12.423355 6.535637 7.699202 27 C 4.973003 8.083987 11.083473 4.944730 6.771830 28 C 6.072587 9.988694 13.530157 7.465365 8.733267 29 C 6.289890 9.446858 12.305434 6.114143 7.924331 30 C 6.761257 10.325264 13.481427 7.288103 8.838269 31 C 8.185532 11.716895 14.742041 8.515701 10.081136 32 H 2.767224 2.329097 6.072289 3.303053 4.099014 33 H 3.256702 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939817 6.928043 2.532643 5.191266 36 H 4.786750 3.886277 5.438057 3.107207 5.164712 37 H 3.830543 4.584622 7.059772 3.847753 5.932864 38 H 5.192016 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843711 3.436315 6.098993 4.874896 2.130430 43 H 2.445228 6.812806 11.103297 6.168658 6.683603 44 H 7.988065 6.365395 7.067431 4.607548 3.129264 45 H 4.428414 8.666780 12.651792 7.013052 7.895169 46 H 4.905288 7.481571 10.171313 4.051967 6.173114 47 H 6.770904 10.836237 14.517114 8.492504 9.609348 48 H 7.114109 9.936761 12.434236 6.290372 8.272202 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608832 10.738323 12.739446 0.000000 10 C 3.231798 2.969041 4.488289 10.393232 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589144 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409156 4.386778 11.831904 1.533403 14 C 3.018414 5.376602 7.010245 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296378 4.661411 12.931007 2.574526 17 C 5.495852 3.687965 4.700326 12.223321 2.546930 18 C 1.376571 5.989048 7.757361 6.861708 4.436284 19 C 6.849445 5.215233 5.204196 14.225850 3.864169 20 C 6.830503 4.712960 5.236659 13.575009 3.842030 21 C 6.061164 2.196960 1.323656 12.320774 3.595121 22 C 2.314019 6.459330 7.932026 7.769449 4.804760 23 C 7.391512 5.363710 5.451026 14.495593 4.329254 24 C 2.453373 6.717383 8.618587 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785575 4.116895 26 C 3.743710 7.842107 9.627309 4.830638 6.819121 27 C 2.828655 6.601428 8.685006 4.831126 5.640406 28 C 4.877713 8.717939 10.571788 3.509255 7.924681 29 C 4.213765 7.615921 9.717715 3.509375 6.931872 30 C 5.070246 8.620723 10.617596 2.590961 7.978384 31 C 6.464513 9.759840 11.764039 1.162684 9.297854 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975689 2.731236 4.161859 9.485937 2.159913 34 H 4.070065 3.300896 3.916529 11.136666 2.193617 35 H 2.788830 5.287868 7.162272 9.302657 2.829140 36 H 4.056948 5.499279 6.959496 11.051015 2.764578 37 H 3.249712 6.381141 7.969547 10.117998 3.498893 38 H 3.790146 1.920709 4.050614 9.743706 1.932024 39 H 5.269197 3.536690 4.938844 11.522512 2.709380 40 H 7.581395 6.052060 5.759785 15.064890 4.726809 41 H 7.572042 5.288361 5.822234 13.983820 4.712078 42 H 6.412317 3.226026 2.152757 12.924699 4.004453 43 H 3.358086 7.318104 8.674028 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951707 4.950637 45 H 4.108536 8.202012 9.821729 5.631443 7.093168 46 H 2.446980 5.923024 8.084876 5.650215 4.884272 47 H 5.844446 9.635558 11.407869 3.492276 8.893194 48 H 4.842406 7.804193 9.969453 3.492706 7.274623 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486718 17 C 3.570816 3.635095 1.396262 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581606 7.045898 5.325875 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679855 8.326087 6.620472 4.728341 27 C 5.219297 5.885507 7.081142 5.345110 4.121075 28 C 7.360712 7.820480 9.434406 7.690342 5.975668 29 C 6.581723 7.151301 8.351144 6.619088 5.506202 30 C 7.542750 8.031684 9.450558 7.694306 6.305570 31 C 8.916926 9.357424 10.751297 8.998534 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084998 3.426304 5.605987 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086774 2.870214 3.920046 6.387468 5.616460 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818349 8.580509 6.945481 4.859429 46 H 4.566114 5.329006 6.253297 4.559592 3.714016 47 H 8.300353 8.701523 10.409946 8.675441 6.872128 48 H 7.044678 7.611778 8.613079 6.933242 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286141 6.827748 4.503044 4.967810 22 C 6.654629 7.289120 1.372965 8.007831 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797895 1.469648 9.267846 9.165726 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117092 9.143448 2.509658 10.483528 10.510184 27 C 8.136416 7.597797 2.481219 9.433197 8.964658 28 C 10.316842 10.141703 3.778426 11.674835 11.520456 29 C 9.457608 8.766796 3.760660 10.737435 10.123247 30 C 10.474947 9.978206 4.270776 11.795613 11.350215 31 C 11.821735 11.197371 5.699034 13.127687 12.559284 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487296 3.630455 5.466153 5.742717 34 H 2.891524 4.123422 4.789269 4.167405 5.117063 35 H 4.547007 3.839365 4.089927 5.565103 4.988113 36 H 3.345347 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015138 2.892895 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678402 4.781838 7.101117 4.363325 5.343293 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957792 6.324346 5.492400 45 H 9.227904 9.524056 2.744105 10.599304 10.867110 46 H 7.388465 6.654112 2.669064 8.637376 8.005667 47 H 11.240166 11.164330 4.653813 12.608151 12.542951 48 H 9.807964 8.861110 4.628225 11.031377 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831962 2.536957 9.801346 0.000000 25 C 2.089372 7.653751 5.590004 7.959532 0.000000 26 C 8.831343 3.022845 11.093191 1.402964 9.029155 27 C 8.055438 3.775694 9.774219 1.402382 7.837925 28 C 9.883807 4.406270 12.200366 2.424425 9.869614 29 C 9.194356 4.956927 11.009071 2.425332 8.787846 30 C 10.053238 5.215039 12.167424 2.801321 9.763664 31 C 11.286006 6.619654 13.438941 4.229598 10.848349 32 H 4.932054 4.210175 4.841779 5.685542 6.023790 33 H 3.200707 3.813809 6.125282 4.665769 3.870579 34 H 2.644133 4.597197 5.107105 6.059898 4.134403 35 H 6.395689 4.867238 5.722394 4.890385 6.516177 36 H 6.130334 5.780777 4.311370 6.390269 6.561047 37 H 6.992464 4.639009 5.928882 5.348562 7.579847 38 H 3.676108 5.656097 5.115234 5.628949 3.138568 39 H 4.673289 7.271874 3.372147 7.420734 4.257629 40 H 5.014882 8.509363 2.162193 9.983307 6.292919 41 H 5.752470 9.428397 2.144692 9.837588 5.504520 42 H 1.081204 6.933261 5.138547 8.219865 3.149161 43 H 7.602223 1.080621 9.816620 2.946991 8.460013 44 H 3.135160 8.472842 6.176515 8.523593 1.081474 45 H 8.938660 2.724623 11.328453 2.165072 9.361394 46 H 7.495582 4.041942 8.879662 2.146511 7.179599 47 H 10.709638 5.065159 13.184773 3.407462 10.753397 48 H 9.557987 5.899373 11.170690 3.408667 8.934375 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701860 5.033379 6.817898 6.267633 7.067073 34 H 7.053694 6.561792 8.284136 7.868351 8.649500 35 H 6.246474 4.652209 7.182050 5.841642 7.013050 36 H 7.700599 6.336351 8.755510 7.577667 8.706248 37 H 6.539036 5.498965 7.627083 6.752601 7.724388 38 H 6.922288 5.333558 7.787585 6.409710 7.568150 39 H 8.795603 7.042556 9.686064 8.119210 9.389377 40 H 11.140716 10.255920 12.380698 11.587595 12.590592 41 H 11.208395 9.504679 12.145443 10.585497 11.866441 42 H 9.152762 8.599597 10.284847 9.794193 10.582141 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590760 8.255425 10.319894 9.086174 10.091728 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387768 3.255224 0.000000 34 H 10.014045 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263551 4.742529 0.000000 36 H 9.983771 2.497023 4.715379 4.521862 1.776177 37 H 9.030418 2.473889 4.856454 4.871169 1.774211 38 H 8.739448 4.031682 2.596255 3.461022 3.486426 39 H 10.539922 4.317402 4.524858 4.582934 3.537712 40 H 13.949317 4.492493 6.144177 4.647854 6.435115 41 H 13.012474 5.803940 6.595762 6.117198 5.550282 42 H 11.860701 4.892954 3.583634 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377852 5.923692 44 H 11.080775 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852201 7.031684 6.730772 46 H 4.595074 5.568998 4.604082 6.095471 3.760323 47 H 2.674790 8.952426 7.677623 9.100704 8.212696 48 H 2.674674 8.044442 6.794737 8.420500 6.039852 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929332 6.131868 6.047393 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394263 7.166111 4.506690 5.344260 4.655065 43 H 6.816025 5.599303 6.650634 8.332470 9.349279 44 H 7.244550 8.325997 3.662062 4.639131 7.108605 45 H 8.028983 6.785791 7.414424 9.288270 11.167941 46 H 5.482085 4.845251 4.479081 6.044144 9.511457 47 H 9.751581 8.559809 8.797355 10.735286 13.276244 48 H 7.808027 7.138923 6.533474 8.108721 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473608 7.597071 0.000000 44 H 5.766179 4.166474 9.281401 0.000000 45 H 11.638128 9.138412 2.245581 10.004279 0.000000 46 H 8.497696 8.099052 4.796307 7.574038 4.297090 47 H 13.190335 11.064123 4.696867 11.209041 2.451696 48 H 10.539278 10.243570 6.345035 9.119295 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634164714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3407 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000436 -0.000002905 -0.000001920 2 9 0.000000310 -0.000002233 -0.000000704 3 9 -0.000000087 0.000001191 -0.000000219 4 8 -0.000000167 0.000001337 0.000000561 5 7 -0.000000088 -0.000001000 0.000002771 6 7 0.000000149 -0.000000176 -0.000001278 7 7 -0.000000181 0.000000342 0.000003378 8 7 -0.000000124 -0.000001207 0.000004909 9 7 -0.000000273 0.000002448 0.000000010 10 6 0.000000007 0.000000046 0.000000072 11 6 0.000000136 -0.000000375 -0.000001604 12 6 0.000000106 -0.000001357 0.000001203 13 6 0.000000019 0.000000346 -0.000000007 14 6 0.000000038 0.000001026 -0.000002664 15 6 0.000000184 -0.000000989 -0.000001504 16 6 0.000000051 -0.000000821 -0.000000369 17 6 -0.000000264 0.000001792 0.000000235 18 6 0.000000204 -0.000001052 -0.000001356 19 6 0.000000066 -0.000000549 -0.000000520 20 6 -0.000000268 0.000002083 0.000000263 21 6 -0.000000077 -0.000001754 0.000003547 22 6 0.000000391 -0.000002558 -0.000001717 23 6 -0.000000096 0.000000912 -0.000000159 24 6 0.000000110 -0.000000320 -0.000001041 25 6 -0.000000260 0.000000130 0.000004748 26 6 0.000000150 -0.000001146 -0.000001148 27 6 -0.000000108 0.000001219 -0.000000660 28 6 0.000000075 -0.000000441 -0.000000824 29 6 -0.000000232 0.000001939 -0.000000431 30 6 -0.000000082 0.000001126 -0.000000527 31 6 -0.000000190 0.000001872 -0.000000224 32 1 0.000000245 -0.000001287 -0.000001980 33 1 0.000000104 -0.000001406 0.000001338 34 1 0.000000220 -0.000002385 0.000000809 35 1 -0.000000100 0.000001929 -0.000002252 36 1 -0.000000018 0.000001445 -0.000002707 37 1 0.000000135 0.000000681 -0.000003810 38 1 -0.000000266 0.000001415 0.000001698 39 1 -0.000000337 0.000002689 0.000000605 40 1 0.000000221 -0.000001467 -0.000000800 41 1 -0.000000391 0.000003225 0.000000491 42 1 0.000000170 -0.000002908 0.000003121 43 1 0.000000498 -0.000003484 -0.000001835 44 1 -0.000000431 0.000001033 0.000005631 45 1 0.000000353 -0.000002356 -0.000001449 46 1 -0.000000176 0.000001872 -0.000000618 47 1 0.000000191 -0.000001089 -0.000000939 48 1 -0.000000354 0.000003164 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001527 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 0.000000019 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.32D-11 DEPred=-4.28D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.16988961D-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: 0.76321 0.23679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 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1.98261 0.00000 0.00000 -0.00000 -0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 0.00000 -0.00000 0.00000 -0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 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A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D5 -2.81114 0.00000 -0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 -0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00000 -0.00000 -2.08401 D15 -0.02478 -0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 -0.00000 0.00000 0.00000 0.04302 D20 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 0.00000 0.00516 D23 -3.13787 -0.00000 -0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 -0.00000 -0.00000 -0.00000 -0.92488 D31 1.24384 -0.00000 -0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 -0.00000 -0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 -0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 -0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 -0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 0.00000 -0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 -0.00000 -0.00000 -0.00000 -0.89455 D39 1.16641 0.00000 -0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 -0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 -0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 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0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D89 -3.12426 -0.00000 -0.00002 0.00000 -0.00001 -3.12427 D90 0.01751 -0.00000 -0.00002 0.00000 -0.00001 0.01750 D91 0.01571 -0.00000 -0.00002 0.00000 -0.00001 0.01570 D92 -3.12570 -0.00000 -0.00002 0.00000 -0.00001 -3.12571 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 0.00000 -0.00000 0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.257413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699179 2.560506 2 9 0 -3.564200 -1.141156 1.726109 3 9 0 -6.997824 -1.095859 -1.446836 4 8 0 -0.865138 0.299121 -1.248614 5 7 0 -2.138696 2.031010 0.744920 6 7 0 1.551834 -1.018682 0.226070 7 7 0 -1.836918 2.740403 -0.362802 8 7 0 -3.519374 3.728111 0.763331 9 7 0 8.662050 0.908738 -1.677668 10 6 0 -1.555353 -0.206449 -0.134778 11 6 0 -0.883252 -1.559368 0.254221 12 6 0 -1.436230 0.798076 1.034089 13 6 0 -3.029949 -0.451152 -0.476845 14 6 0 -0.800254 -2.502893 -0.946787 15 6 0 0.480490 -1.380390 0.864373 16 6 0 -3.962136 -0.902177 0.458133 17 6 0 -3.507678 -0.230930 -1.770223 18 6 0 2.651608 -0.963618 1.052152 19 6 0 -5.296486 -1.126426 0.164172 20 6 0 -4.838470 -0.441978 -2.116408 21 6 0 -3.143262 2.630353 1.400145 22 6 0 2.402605 -1.301800 2.359310 23 6 0 -5.711750 -0.886719 -1.136797 24 6 0 3.948695 -0.565168 0.487646 25 6 0 -2.694778 3.745803 -0.308687 26 6 0 5.109994 -0.509753 1.272898 27 6 0 4.036742 -0.229608 -0.871149 28 6 0 6.322514 -0.131744 0.722090 29 6 0 5.244389 0.149888 -1.433841 30 6 0 6.396707 0.200957 -0.638273 31 6 0 7.645480 0.591152 -1.211237 32 1 0 -1.524008 -2.012518 1.016861 33 1 0 -0.379415 1.029944 1.189506 34 1 0 -1.852711 0.390268 1.955070 35 1 0 -0.145842 -2.084434 -1.712904 36 1 0 -1.791223 -2.664013 -1.378817 37 1 0 -0.399235 -3.470711 -0.635012 38 1 0 -1.068415 1.252721 -1.303722 39 1 0 -2.801788 0.108845 -2.519674 40 1 0 -5.983360 -1.475491 0.925885 41 1 0 -5.196848 -0.267878 -3.124664 42 1 0 -3.555740 2.243169 2.321532 43 1 0 3.085089 -1.341494 3.196199 44 1 0 -2.716529 4.514523 -1.069070 45 1 0 5.073529 -0.764513 2.326816 46 1 0 3.139939 -0.270948 -1.478786 47 1 0 7.214229 -0.092697 1.338444 48 1 0 5.301374 0.407477 -2.486112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055897 3.613507 6.179986 2.931819 0.000000 6 N 2.560021 5.332816 8.712130 3.122987 4.815582 7 N 5.912184 4.734295 6.521272 2.772882 1.349577 8 N 7.136036 4.963739 6.344694 4.780257 2.187867 9 N 9.345860 12.855698 15.789343 9.556309 11.125850 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653906 2.961042 6.377563 2.405375 1.448173 13 C 5.008000 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078982 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465655 17 C 6.248912 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657667 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646681 21 C 5.937847 3.808900 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143826 5.124276 5.859803 23 C 7.489973 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636043 11.128797 5.189854 6.622889 25 C 7.053707 5.364574 6.576723 4.013808 2.088021 26 C 4.698070 8.708945 12.423354 6.535634 7.699204 27 C 4.973003 8.083996 11.083477 4.944741 6.771861 28 C 6.072587 9.988698 13.530157 7.465364 8.733275 29 C 6.289890 9.446868 12.305438 6.114156 7.924365 30 C 6.761257 10.325271 13.481430 7.288110 8.838292 31 C 8.185532 11.716903 14.742044 8.515709 10.081162 32 H 2.767226 2.329095 6.072291 3.303053 4.099013 33 H 3.256688 3.891590 7.434559 2.591227 2.072404 34 H 3.393027 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939814 6.928039 2.532645 5.191266 36 H 4.786755 3.886271 5.438053 3.107209 5.164711 37 H 3.830553 4.584618 7.059770 3.847754 5.932864 38 H 5.192006 4.597767 6.379201 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837285 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441586 42 H 5.843702 3.436315 6.098987 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168652 6.683597 44 H 7.988053 6.365397 7.067431 4.607548 3.129264 45 H 4.428413 8.666779 12.651790 7.013043 7.895158 46 H 4.905289 7.481583 10.171319 4.051987 6.173156 47 H 6.770903 10.836240 14.517113 8.492501 9.609350 48 H 7.114109 9.936773 12.434242 6.290390 8.272246 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966910 2.252643 0.000000 9 N 7.608833 10.738352 12.739483 0.000000 10 C 3.231802 2.969042 4.488289 10.393242 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589154 2.425797 3.605261 10.456631 1.545803 13 C 4.670002 3.409157 4.386776 11.831911 1.533403 14 C 3.018410 5.376603 7.010244 10.085070 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520081 4.296379 4.661410 12.931015 2.574526 17 C 5.495853 3.687965 4.700322 12.223326 2.546930 18 C 1.376571 5.989051 7.757368 6.861708 4.436286 19 C 6.849447 5.215235 5.204195 14.225856 3.864169 20 C 6.830503 4.712960 5.236654 13.575013 3.842030 21 C 6.061175 2.196960 1.323656 12.320808 3.595120 22 C 2.314019 6.459323 7.932023 7.769448 4.804758 23 C 7.391513 5.363711 5.451022 14.495597 4.329254 24 C 2.453373 6.717394 8.618602 5.392281 5.550733 25 C 6.404685 1.322755 1.352588 11.785610 4.116895 26 C 3.743710 7.842106 9.627313 4.830638 6.819120 27 C 2.828656 6.601460 8.685042 4.831126 5.640417 28 C 4.877713 8.717944 10.571799 3.509255 7.924683 29 C 4.213765 7.615957 9.717756 3.509376 6.931885 30 C 5.070246 8.620745 10.617625 2.590961 7.978392 31 C 6.464514 9.759867 11.764072 1.162684 9.297863 32 H 3.327742 4.958996 6.082810 10.933893 2.142228 33 H 2.975702 2.731235 4.161859 9.485962 2.159913 34 H 4.070075 3.300896 3.916529 11.136688 2.193617 35 H 2.788826 5.287870 7.162272 9.302649 2.829140 36 H 4.056945 5.499281 6.959494 11.051008 2.764578 37 H 3.249705 6.381142 7.969546 10.117984 3.498893 38 H 3.790150 1.920710 4.050613 9.743721 1.932024 39 H 5.269198 3.536689 4.938839 11.522517 2.709380 40 H 7.581397 6.052063 5.759785 15.064896 4.726809 41 H 7.572043 5.288361 5.822229 13.983822 4.712078 42 H 6.412328 3.226026 2.152757 12.924733 4.004452 43 H 3.358086 7.318095 8.674022 7.740841 5.823867 44 H 7.107226 2.102387 2.149581 11.951743 4.950637 45 H 4.108536 8.201997 9.821717 5.631443 7.093162 46 H 2.446981 5.923070 8.084924 5.650215 4.884289 47 H 5.844446 9.635557 11.407873 3.492276 8.893194 48 H 4.842407 7.804242 9.969507 3.492706 7.274639 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812294 4.486719 17 C 3.570816 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451327 5.905976 4.275568 2.218719 19 C 4.435333 4.400231 2.450324 4.831665 5.824794 20 C 4.744702 4.799854 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571908 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581617 7.045901 5.325871 3.582591 25 C 5.634122 3.475066 4.213674 6.560686 6.142984 26 C 6.169149 6.679858 8.326086 6.620472 4.728341 27 C 5.219297 5.885532 7.081150 5.345099 4.121075 28 C 7.360712 7.820487 9.434407 7.690340 5.975668 29 C 6.581724 7.151328 8.351153 6.619077 5.506202 30 C 7.542751 8.031702 9.450563 7.694299 6.305570 31 C 8.916926 9.357444 10.751303 8.998527 7.715712 32 H 1.094319 2.812017 2.633796 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762740 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616463 43 H 4.944737 5.449293 7.188716 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818341 8.580505 6.945486 4.859428 46 H 4.566115 5.329040 6.253309 4.559575 3.714017 47 H 8.300353 8.701526 10.409945 8.675441 6.872127 48 H 7.044679 7.611812 8.613091 6.933227 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286137 6.827756 4.503042 4.967805 22 C 6.654630 7.289118 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797896 1.469648 9.267849 9.165727 25 C 4.878312 4.314081 7.253576 5.543563 5.039918 26 C 9.117093 9.143446 2.509658 10.483529 10.510183 27 C 8.136424 7.597803 2.481219 9.433203 8.964662 28 C 10.316844 10.141703 3.778426 11.674837 11.520455 29 C 9.457616 8.766803 3.760660 10.737442 10.123253 30 C 10.474953 9.978210 4.270776 11.795618 11.350218 31 C 11.821742 11.197376 5.699034 13.127692 12.559288 32 H 2.736695 3.857050 4.305486 3.967848 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167404 5.117062 35 H 4.547003 3.839363 4.089925 5.565099 4.988110 36 H 3.345343 3.003217 5.342256 4.126967 3.842811 37 H 4.526213 4.631124 4.294145 5.487935 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678399 4.781833 7.101126 4.363321 5.343287 43 H 7.573201 8.328461 2.219827 8.915729 9.582051 44 H 5.764072 4.861775 7.957796 6.324347 5.492399 45 H 9.227901 9.524051 2.744105 10.599302 10.867106 46 H 7.388476 6.654122 2.669064 8.637384 8.005674 47 H 11.240167 11.164328 4.653813 12.608152 12.542949 48 H 9.807976 8.861120 4.628225 11.031386 10.182077 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831978 2.536957 9.801347 0.000000 25 C 2.089372 7.653745 5.590004 7.959545 0.000000 26 C 8.831348 3.022844 11.093191 1.402964 9.029155 27 C 8.055471 3.775694 9.774224 1.402382 7.837960 28 C 9.883818 4.406270 12.200367 2.424425 9.869621 29 C 9.194394 4.956927 11.009076 2.425332 8.787886 30 C 10.053264 5.215039 12.167427 2.801321 9.763691 31 C 11.286037 6.619654 13.438945 4.229598 10.848380 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813805 6.125282 4.665783 3.870578 34 H 2.644133 4.597197 5.107104 6.059910 4.134403 35 H 6.395688 4.867240 5.722391 4.890381 6.516177 36 H 6.130331 5.780779 4.311366 6.390266 6.561047 37 H 6.992463 4.639013 5.928880 5.348555 7.579847 38 H 3.676107 5.656090 5.115235 5.628953 3.138568 39 H 4.673285 7.271871 3.372147 7.420734 4.257626 40 H 5.014881 8.509365 2.162193 9.983310 6.292921 41 H 5.752465 9.428396 2.144692 9.837587 5.504517 42 H 1.081204 6.933261 5.138542 8.219882 3.149161 43 H 7.602219 1.080621 9.816620 2.946991 8.460004 44 H 3.135160 8.472835 6.176516 8.523605 1.081474 45 H 8.938651 2.724622 11.328450 2.165072 9.361379 46 H 7.495626 4.041943 8.879669 2.146511 7.179647 47 H 10.709642 5.065158 13.184772 3.407462 10.753397 48 H 9.558036 5.899373 11.170697 3.408667 8.934430 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701863 5.033410 6.817907 6.267664 7.067094 34 H 7.053699 6.561816 8.284145 7.868375 8.649518 35 H 6.246475 4.652197 7.182049 5.841631 7.013044 36 H 7.700599 6.336342 8.755508 7.577657 8.706242 37 H 6.539037 5.498946 7.627079 6.752581 7.724375 38 H 6.922285 5.333577 7.787585 6.409732 7.568161 39 H 8.795600 7.042562 9.686063 8.119217 9.389380 40 H 11.140718 10.255926 12.380700 11.587602 12.590597 41 H 11.208392 9.504682 12.145441 10.585501 11.866442 42 H 9.152769 8.599630 10.284860 9.794229 10.582168 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590758 8.255461 10.319901 9.086216 10.091754 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387792 3.255223 0.000000 34 H 10.014065 2.600320 1.779291 0.000000 35 H 8.253189 3.058780 4.263554 4.742530 0.000000 36 H 9.983764 2.497023 4.715380 4.521860 1.776177 37 H 9.030405 2.473889 4.856455 4.871169 1.774211 38 H 8.739462 4.031682 2.596254 3.461022 3.486427 39 H 10.539926 4.317405 4.524857 4.582934 3.537711 40 H 13.949323 4.492493 6.144177 4.647854 6.435110 41 H 13.012476 5.803942 6.595761 6.117197 5.550280 42 H 11.860732 4.892952 3.583635 2.543196 6.828780 43 H 6.630066 5.142330 4.653313 5.377850 5.923695 44 H 11.080807 6.955248 4.765035 5.186625 7.111202 45 H 4.579365 6.841125 5.852191 7.031679 6.730777 46 H 4.595074 5.568997 4.604124 6.095501 3.760305 47 H 2.674790 8.952426 7.677626 9.100709 8.212697 48 H 2.674674 8.044441 6.794777 8.420530 6.039836 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164102 4.705044 2.406569 0.000000 40 H 4.929326 6.131865 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344255 4.655062 43 H 6.816028 5.599308 6.650626 8.332467 9.349281 44 H 7.244551 8.325997 3.662062 4.639129 7.108608 45 H 8.028987 6.785800 7.414412 9.288263 11.167940 46 H 5.482072 4.845223 4.479113 6.044155 9.511464 47 H 9.751581 8.559810 8.797351 10.735283 13.276246 48 H 7.808014 7.138897 6.533505 8.108732 11.938698 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473606 7.597069 0.000000 44 H 5.766178 4.166474 9.281391 0.000000 45 H 11.638123 9.138406 2.245579 10.004262 0.000000 46 H 8.497702 8.099094 4.796307 7.574088 4.297090 47 H 13.190332 11.064130 4.696866 11.209039 2.451696 48 H 10.539284 10.243616 6.345035 9.119353 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631312352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1667 1509. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000448 -0.000002911 -0.000001951 2 9 0.000000291 -0.000002219 -0.000000740 3 9 -0.000000128 0.000001188 -0.000000230 4 8 -0.000000214 0.000001357 0.000000568 5 7 0.000000041 -0.000001032 0.000002636 6 7 0.000000086 -0.000000145 -0.000001249 7 7 -0.000000310 0.000000269 0.000003582 8 7 -0.000000174 -0.000001034 0.000004804 9 7 -0.000000320 0.000002456 0.000000030 10 6 0.000000009 0.000000035 0.000000082 11 6 0.000000126 -0.000000361 -0.000001554 12 6 0.000000058 -0.000001268 0.000001233 13 6 -0.000000045 0.000000316 -0.000000001 14 6 0.000000034 0.000001003 -0.000002650 15 6 0.000000186 -0.000000996 -0.000001541 16 6 0.000000127 -0.000000801 -0.000000410 17 6 -0.000000220 0.000001777 0.000000309 18 6 0.000000219 -0.000001076 -0.000001335 19 6 0.000000098 -0.000000543 -0.000000486 20 6 -0.000000249 0.000002092 0.000000233 21 6 0.000000058 -0.000001871 0.000003545 22 6 0.000000391 -0.000002569 -0.000001709 23 6 -0.000000101 0.000000914 -0.000000156 24 6 0.000000112 -0.000000334 -0.000001039 25 6 -0.000000244 0.000000127 0.000004720 26 6 0.000000170 -0.000001165 -0.000001175 27 6 -0.000000143 0.000001224 -0.000000632 28 6 0.000000074 -0.000000494 -0.000000744 29 6 -0.000000308 0.000001972 -0.000000486 30 6 -0.000000161 0.000001104 -0.000000441 31 6 0.000000014 0.000001914 -0.000000320 32 1 0.000000261 -0.000001282 -0.000001999 33 1 0.000000072 -0.000001409 0.000001336 34 1 0.000000231 -0.000002380 0.000000797 35 1 -0.000000092 0.000001933 -0.000002264 36 1 -0.000000013 0.000001442 -0.000002709 37 1 0.000000138 0.000000678 -0.000003817 38 1 -0.000000247 0.000001395 0.000001671 39 1 -0.000000336 0.000002681 0.000000598 40 1 0.000000211 -0.000001463 -0.000000792 41 1 -0.000000395 0.000003222 0.000000480 42 1 0.000000143 -0.000002919 0.000003179 43 1 0.000000498 -0.000003482 -0.000001843 44 1 -0.000000444 0.000001034 0.000005637 45 1 0.000000361 -0.000002373 -0.000001453 46 1 -0.000000173 0.000001897 -0.000000618 47 1 0.000000202 -0.000001099 -0.000000959 48 1 -0.000000343 0.000003198 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001528 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 0.000000033 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.77D-11 DEPred=-4.26D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.51550813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29689 0.70311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 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-0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.170919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560505 2 9 0 -3.564199 -1.141149 1.726112 3 9 0 -6.997826 -1.095857 -1.446829 4 8 0 -0.865138 0.299114 -1.248618 5 7 0 -2.138690 2.031010 0.744914 6 7 0 1.551833 -1.018683 0.226071 7 7 0 -1.836913 2.740400 -0.362812 8 7 0 -3.519365 3.728114 0.763323 9 7 0 8.662045 0.908755 -1.677663 10 6 0 -1.555352 -0.206451 -0.134779 11 6 0 -0.883253 -1.559371 0.254222 12 6 0 -1.436226 0.798076 1.034084 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800257 -2.502899 -0.946784 15 6 0 0.480489 -1.380394 0.864374 16 6 0 -3.962136 -0.902174 0.458136 17 6 0 -3.507679 -0.230934 -1.770222 18 6 0 2.651607 -0.963622 1.052153 19 6 0 -5.296486 -1.126421 0.164177 20 6 0 -4.838472 -0.441981 -2.116406 21 6 0 -3.143254 2.630357 1.400139 22 6 0 2.402605 -1.301808 2.359310 23 6 0 -5.711751 -0.886717 -1.136792 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694771 3.745802 -0.308697 26 6 0 5.109996 -0.509767 1.272897 27 6 0 4.036737 -0.229591 -0.871143 28 6 0 6.322514 -0.131753 0.722089 29 6 0 5.244382 0.149909 -1.433835 30 6 0 6.396703 0.200965 -0.638270 31 6 0 7.645475 0.591165 -1.211233 32 1 0 -1.524010 -2.012519 1.016863 33 1 0 -0.379410 1.029942 1.189500 34 1 0 -1.852707 0.390271 1.955067 35 1 0 -0.145843 -2.084442 -1.712902 36 1 0 -1.791225 -2.664018 -1.378814 37 1 0 -0.399239 -3.470717 -0.635008 38 1 0 -1.068413 1.252714 -1.303728 39 1 0 -2.801789 0.108837 -2.519676 40 1 0 -5.983361 -1.475482 0.925892 41 1 0 -5.196850 -0.267884 -3.124661 42 1 0 -3.555731 2.243177 2.321528 43 1 0 3.085089 -1.341504 3.196198 44 1 0 -2.716522 4.514520 -1.069083 45 1 0 5.073533 -0.764541 2.326811 46 1 0 3.139931 -0.270921 -1.478778 47 1 0 7.214232 -0.092717 1.338441 48 1 0 5.301364 0.407512 -2.486102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055903 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122986 4.815577 7 N 5.912190 4.734294 6.521271 2.772882 1.349577 8 N 7.136042 4.963738 6.344695 4.780257 2.187867 9 N 9.345860 12.855692 15.789341 9.556304 11.125835 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653911 2.961041 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906574 14 C 3.918419 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222127 1.350269 3.589125 3.734635 3.465655 17 C 6.248913 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968649 4.388114 5.657664 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808899 6.070224 4.200050 1.340778 22 C 1.710429 6.002458 10.143826 5.124279 5.859805 23 C 7.489973 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636040 11.128797 5.189853 6.622882 25 C 7.053714 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708944 12.423355 6.535637 7.699205 27 C 4.973003 8.083990 11.083474 4.944734 6.771842 28 C 6.072587 9.988696 13.530158 7.465365 8.733272 29 C 6.289890 9.446862 12.305436 6.114148 7.924344 30 C 6.761257 10.325267 13.481428 7.288106 8.838280 31 C 8.185532 11.716899 14.742043 8.515705 10.081148 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393032 2.308002 6.344583 3.353684 2.058709 35 H 4.383503 4.939816 6.928042 2.532644 5.191266 36 H 4.786752 3.886275 5.438055 3.107208 5.164711 37 H 3.830548 4.584621 7.059771 3.847753 5.932864 38 H 5.192011 4.597767 6.379200 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351581 5.192123 2.596954 4.754446 5.441587 42 H 5.843707 3.436314 6.098990 4.874896 2.130430 43 H 2.445228 6.812806 11.103297 6.168655 6.683600 44 H 7.988059 6.365395 7.067431 4.607548 3.129264 45 H 4.428414 8.666781 12.651792 7.013050 7.895167 46 H 4.905288 7.481576 10.171315 4.051974 6.173129 47 H 6.770903 10.836239 14.517114 8.492504 9.609351 48 H 7.114109 9.936766 12.434238 6.290379 8.272219 6 7 8 9 10 6 N 0.000000 7 N 5.095202 0.000000 8 N 6.966905 2.252643 0.000000 9 N 7.608833 10.738337 12.739463 0.000000 10 C 3.231800 2.969042 4.488289 10.393237 0.000000 11 C 2.494550 4.447271 5.930073 10.046718 1.559945 12 C 3.589149 2.425797 3.605261 10.456619 1.545803 13 C 4.670001 3.409156 4.386777 11.831908 1.533403 14 C 3.018412 5.376603 7.010245 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296378 4.661410 12.931011 2.574527 17 C 5.495852 3.687965 4.700324 12.223323 2.546930 18 C 1.376571 5.989050 7.757364 6.861708 4.436285 19 C 6.849446 5.215234 5.204195 14.225853 3.864169 20 C 6.830503 4.712960 5.236656 13.575011 3.842030 21 C 6.061169 2.196960 1.323656 12.320790 3.595120 22 C 2.314019 6.459327 7.932024 7.769449 4.804759 23 C 7.391513 5.363711 5.451024 14.495595 4.329254 24 C 2.453373 6.717388 8.618594 5.392281 5.550731 25 C 6.404680 1.322755 1.352588 11.785591 4.116895 26 C 3.743710 7.842109 9.627313 4.830638 6.819121 27 C 2.828655 6.601440 8.685020 4.831126 5.640410 28 C 4.877713 8.717943 10.571795 3.509255 7.924682 29 C 4.213765 7.615936 9.717732 3.509376 6.931877 30 C 5.070246 8.620733 10.617610 2.590961 7.978388 31 C 6.464514 9.759852 11.764054 1.162684 9.297859 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975695 2.731236 4.161859 9.485948 2.159913 34 H 4.070070 3.300896 3.916529 11.136676 2.193617 35 H 2.788828 5.287869 7.162272 9.302653 2.829140 36 H 4.056947 5.499280 6.959495 11.051012 2.764578 37 H 3.249708 6.381141 7.969547 10.117992 3.498893 38 H 3.790148 1.920709 4.050613 9.743713 1.932024 39 H 5.269198 3.536689 4.938842 11.522514 2.709380 40 H 7.581396 6.052061 5.759785 15.064893 4.726809 41 H 7.572043 5.288361 5.822231 13.983821 4.712078 42 H 6.412322 3.226026 2.152757 12.924715 4.004452 43 H 3.358086 7.318100 8.674025 7.740841 5.823869 44 H 7.107222 2.102387 2.149581 11.951723 4.950637 45 H 4.108536 8.202009 9.821728 5.631443 7.093166 46 H 2.446980 5.923040 8.084894 5.650215 4.884278 47 H 5.844445 9.635561 11.407874 3.492276 8.893195 48 H 4.842407 7.804212 9.969474 3.492706 7.274629 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581611 7.045900 5.325873 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679858 8.326087 6.620471 4.728341 27 C 5.219297 5.885517 7.081145 5.345106 4.121075 28 C 7.360712 7.820484 9.434407 7.690341 5.975668 29 C 6.581723 7.151312 8.351147 6.619083 5.506202 30 C 7.542750 8.031692 9.450560 7.694302 6.305570 31 C 8.916926 9.357433 10.751300 8.998531 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762739 3.868982 2.130448 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920044 6.387467 5.616461 43 H 4.944737 5.449295 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818348 8.580508 6.945482 4.859428 46 H 4.566114 5.329018 6.253301 4.559586 3.714016 47 H 8.300353 8.701526 10.409946 8.675440 6.872128 48 H 7.044678 7.611791 8.613083 6.933236 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286139 6.827752 4.503043 4.967808 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918060 7.797896 1.469648 9.267847 9.165727 25 C 4.878311 4.314082 7.253574 5.543563 5.039919 26 C 9.117093 9.143448 2.509658 10.483529 10.510184 27 C 8.136419 7.597799 2.481219 9.433199 8.964659 28 C 10.316843 10.141704 3.778426 11.674836 11.520456 29 C 9.457611 8.766799 3.760660 10.737437 10.123249 30 C 10.474949 9.978208 4.270776 11.795616 11.350217 31 C 11.821738 11.197373 5.699034 13.127689 12.559286 32 H 2.736695 3.857049 4.305486 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839364 4.089926 5.565102 4.988111 36 H 3.345345 3.003216 5.342257 4.126970 3.842812 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781836 7.101121 4.363322 5.343290 43 H 7.573201 8.328462 2.219827 8.915728 9.582052 44 H 5.764071 4.861775 7.957794 6.324346 5.492400 45 H 9.227903 9.524054 2.744105 10.599304 10.867109 46 H 7.388469 6.654115 2.669064 8.637379 8.005669 47 H 11.240167 11.164330 4.653813 12.608152 12.542951 48 H 9.807969 8.861113 4.628225 11.031381 10.182072 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040140 8.845213 0.000000 24 C 7.831969 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590004 7.959538 0.000000 26 C 8.831348 3.022845 11.093191 1.402964 9.029157 27 C 8.055451 3.775694 9.774221 1.402382 7.837939 28 C 9.883814 4.406270 12.200367 2.424425 9.869619 29 C 9.194372 4.956927 11.009073 2.425332 8.787862 30 C 10.053250 5.215039 12.167425 2.801321 9.763676 31 C 11.286020 6.619654 13.438943 4.229598 10.848364 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200707 3.813807 6.125282 4.665775 3.870579 34 H 2.644133 4.597197 5.107104 6.059904 4.134403 35 H 6.395688 4.867239 5.722393 4.890383 6.516177 36 H 6.130332 5.780778 4.311368 6.390267 6.561046 37 H 6.992463 4.639011 5.928881 5.348559 7.579847 38 H 3.676107 5.656094 5.115234 5.628951 3.138568 39 H 4.673287 7.271873 3.372147 7.420734 4.257627 40 H 5.014881 8.509364 2.162193 9.983308 6.292920 41 H 5.752467 9.428396 2.144692 9.837588 5.504519 42 H 1.081204 6.933261 5.138544 8.219873 3.149161 43 H 7.602221 1.080621 9.816620 2.946991 8.460008 44 H 3.135160 8.472839 6.176515 8.523599 1.081474 45 H 8.938660 2.724623 11.328452 2.165072 9.361391 46 H 7.495598 4.041942 8.879664 2.146511 7.179616 47 H 10.709643 5.065159 13.184773 3.407462 10.753400 48 H 9.558006 5.899373 11.170692 3.408667 8.934396 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701863 5.033391 6.817903 6.267646 7.067082 34 H 7.053698 6.561801 8.284141 7.868360 8.649508 35 H 6.246474 4.652204 7.182049 5.841638 7.013047 36 H 7.700598 6.336348 8.755508 7.577663 8.706245 37 H 6.539035 5.498957 7.627080 6.752593 7.724382 38 H 6.922288 5.333565 7.787586 6.409718 7.568155 39 H 8.795602 7.042558 9.686064 8.119212 9.389379 40 H 11.140717 10.255922 12.380699 11.587598 12.590594 41 H 11.208394 9.504680 12.145443 10.585499 11.866442 42 H 9.152767 8.599610 10.284854 9.794208 10.582153 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590761 8.255439 10.319900 9.086191 10.091740 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387779 3.255224 0.000000 34 H 10.014054 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263552 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030412 2.473889 4.856455 4.871169 1.774211 38 H 8.739454 4.031682 2.596255 3.461022 3.486426 39 H 10.539924 4.317403 4.524858 4.582934 3.537712 40 H 13.949319 4.492493 6.144177 4.647854 6.435113 41 H 13.012475 5.803941 6.595761 6.117198 5.550281 42 H 11.860715 4.892953 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653316 5.377850 5.923694 44 H 11.080790 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852199 7.031684 6.730773 46 H 4.595074 5.568997 4.604097 6.095482 3.760317 47 H 2.674790 8.952426 7.677626 9.100708 8.212695 48 H 2.674674 8.044442 6.794753 8.420511 6.039846 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394261 7.166110 4.506689 5.344257 4.655063 43 H 6.816027 5.599305 6.650630 8.332469 9.349279 44 H 7.244550 8.325997 3.662062 4.639130 7.108606 45 H 8.028983 6.785793 7.414421 9.288268 11.167941 46 H 5.482080 4.845241 4.479092 6.044148 9.511459 47 H 9.751580 8.559808 8.797355 10.735286 13.276245 48 H 7.808022 7.138913 6.533486 8.108725 11.938693 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473607 7.597070 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638127 9.138413 2.245580 10.004276 0.000000 46 H 8.497697 8.099068 4.796307 7.574056 4.297090 47 H 13.190334 11.064129 4.696866 11.209044 2.451696 48 H 10.539280 10.243588 6.345035 9.119317 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632981602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2610 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2906 1146. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.97D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000002903 -0.000001936 2 9 0.000000295 -0.000002227 -0.000000737 3 9 -0.000000123 0.000001186 -0.000000229 4 8 -0.000000188 0.000001350 0.000000563 5 7 -0.000000014 -0.000001065 0.000002743 6 7 0.000000090 -0.000000184 -0.000001251 7 7 -0.000000225 0.000000296 0.000003478 8 7 -0.000000116 -0.000001128 0.000004800 9 7 -0.000000279 0.000002460 0.000000010 10 6 0.000000001 0.000000029 0.000000072 11 6 0.000000128 -0.000000375 -0.000001550 12 6 0.000000085 -0.000001300 0.000001206 13 6 -0.000000040 0.000000331 0.000000002 14 6 0.000000032 0.000001008 -0.000002648 15 6 0.000000200 -0.000000975 -0.000001547 16 6 0.000000109 -0.000000803 -0.000000402 17 6 -0.000000229 0.000001781 0.000000297 18 6 0.000000189 -0.000001057 -0.000001352 19 6 0.000000100 -0.000000547 -0.000000488 20 6 -0.000000258 0.000002091 0.000000241 21 6 -0.000000004 -0.000001789 0.000003517 22 6 0.000000395 -0.000002567 -0.000001701 23 6 -0.000000094 0.000000915 -0.000000160 24 6 0.000000098 -0.000000329 -0.000001060 25 6 -0.000000327 0.000000183 0.000004784 26 6 0.000000192 -0.000001153 -0.000001159 27 6 -0.000000104 0.000001237 -0.000000672 28 6 0.000000105 -0.000000452 -0.000000867 29 6 -0.000000209 0.000001962 -0.000000411 30 6 -0.000000103 0.000001118 -0.000000495 31 6 -0.000000201 0.000001855 -0.000000216 32 1 0.000000260 -0.000001283 -0.000002000 33 1 0.000000087 -0.000001405 0.000001338 34 1 0.000000224 -0.000002381 0.000000802 35 1 -0.000000091 0.000001934 -0.000002265 36 1 -0.000000015 0.000001443 -0.000002709 37 1 0.000000136 0.000000681 -0.000003817 38 1 -0.000000257 0.000001407 0.000001682 39 1 -0.000000336 0.000002688 0.000000601 40 1 0.000000214 -0.000001467 -0.000000795 41 1 -0.000000395 0.000003225 0.000000484 42 1 0.000000157 -0.000002919 0.000003151 43 1 0.000000502 -0.000003484 -0.000001832 44 1 -0.000000430 0.000001016 0.000005645 45 1 0.000000353 -0.000002360 -0.000001431 46 1 -0.000000177 0.000001878 -0.000000614 47 1 0.000000178 -0.000001090 -0.000000950 48 1 -0.000000353 0.000003169 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001527 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 0.000000006 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -5.14D-11 DEPred=-7.17D-12 R= 7.17D+00 Trust test= 7.17D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.40640076D-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= 6.91406014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.044286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699188 2.560509 2 9 0 -3.564200 -1.141145 1.726114 3 9 0 -6.997825 -1.095859 -1.446829 4 8 0 -0.865137 0.299111 -1.248618 5 7 0 -2.138689 2.031012 0.744909 6 7 0 1.551832 -1.018683 0.226074 7 7 0 -1.836910 2.740399 -0.362817 8 7 0 -3.519364 3.728114 0.763312 9 7 0 8.662041 0.908762 -1.677665 10 6 0 -1.555352 -0.206452 -0.134779 11 6 0 -0.883253 -1.559371 0.254226 12 6 0 -1.436225 0.798077 1.034083 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800257 -2.502902 -0.946778 15 6 0 0.480489 -1.380393 0.864377 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507678 -0.230938 -1.770222 18 6 0 2.651608 -0.963622 1.052155 19 6 0 -5.296486 -1.126420 0.164178 20 6 0 -4.838470 -0.441985 -2.116406 21 6 0 -3.143254 2.630359 1.400132 22 6 0 2.402605 -1.301808 2.359312 23 6 0 -5.711750 -0.886719 -1.136792 24 6 0 3.948693 -0.565168 0.487649 25 6 0 -2.694769 3.745801 -0.308706 26 6 0 5.110000 -0.509789 1.272892 27 6 0 4.036730 -0.229569 -0.871136 28 6 0 6.322518 -0.131773 0.722084 29 6 0 5.244375 0.149933 -1.433829 30 6 0 6.396701 0.200968 -0.638270 31 6 0 7.645472 0.591171 -1.211234 32 1 0 -1.524011 -2.012517 1.016868 33 1 0 -0.379410 1.029944 1.189498 34 1 0 -1.852707 0.390275 1.955067 35 1 0 -0.145844 -2.084447 -1.712897 36 1 0 -1.791226 -2.664022 -1.378808 37 1 0 -0.399239 -3.470719 -0.634999 38 1 0 -1.068411 1.252711 -1.303731 39 1 0 -2.801787 0.108831 -2.519676 40 1 0 -5.983361 -1.475479 0.925893 41 1 0 -5.196848 -0.267890 -3.124662 42 1 0 -3.555733 2.243181 2.321520 43 1 0 3.085090 -1.341502 3.196201 44 1 0 -2.716519 4.514517 -1.069093 45 1 0 5.073543 -0.764583 2.326802 46 1 0 3.139921 -0.270882 -1.478767 47 1 0 7.214240 -0.092754 1.338430 48 1 0 5.301352 0.407555 -2.486092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055906 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122985 4.815576 7 N 5.912193 4.734294 6.521272 2.772882 1.349577 8 N 7.136046 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855691 15.789338 9.556300 11.125829 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653914 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254758 9.968649 4.388114 5.657665 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937857 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124280 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128796 5.189852 6.622881 25 C 7.053717 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708948 12.423357 6.535641 7.699216 27 C 4.973003 8.083986 11.083469 4.944724 6.771826 28 C 6.072587 9.988699 13.530158 7.465368 8.733280 29 C 6.289889 9.446857 12.305430 6.114139 7.924328 30 C 6.761257 10.325266 13.481426 7.288103 8.838275 31 C 8.185532 11.716897 14.742039 8.515701 10.081143 32 H 2.767225 2.329097 6.072290 3.303053 4.099014 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393035 2.308003 6.344583 3.353684 2.058709 35 H 4.383502 4.939815 6.928040 2.532644 5.191266 36 H 4.786751 3.886275 5.438055 3.107209 5.164711 37 H 3.830545 4.584621 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324308 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843711 3.436312 6.098987 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168656 6.683602 44 H 7.988062 6.365395 7.067431 4.607547 3.129264 45 H 4.428414 8.666788 12.651796 7.013058 7.895189 46 H 4.905288 7.481567 10.171307 4.051956 6.173100 47 H 6.770904 10.836244 14.517117 8.492509 9.609366 48 H 7.114108 9.936758 12.434230 6.290365 8.272194 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608832 10.738328 12.739456 0.000000 10 C 3.231799 2.969042 4.488288 10.393234 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589148 2.425797 3.605261 10.456615 1.545803 13 C 4.670000 3.409157 4.386775 11.831904 1.533403 14 C 3.018412 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296379 4.661409 12.931008 2.574527 17 C 5.495851 3.687966 4.700322 12.223319 2.546930 18 C 1.376571 5.989049 7.757365 6.861708 4.436285 19 C 6.849446 5.215235 5.204193 14.225851 3.864169 20 C 6.830502 4.712961 5.236654 13.575007 3.842030 21 C 6.061168 2.196960 1.323656 12.320784 3.595119 22 C 2.314019 6.459328 7.932028 7.769449 4.804760 23 C 7.391512 5.363712 5.451022 14.495591 4.329254 24 C 2.453373 6.717386 8.618594 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785582 4.116895 26 C 3.743710 7.842119 9.627328 4.830638 6.819125 27 C 2.828655 6.601420 8.685001 4.831126 5.640402 28 C 4.877712 8.717950 10.571806 3.509255 7.924684 29 C 4.213764 7.615916 9.717712 3.509376 6.931870 30 C 5.070245 8.620727 10.617605 2.590961 7.978385 31 C 6.464513 9.759845 11.764048 1.162684 9.297856 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975694 2.731235 4.161859 9.485944 2.159913 34 H 4.070069 3.300896 3.916529 11.136672 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056947 5.499281 6.959493 11.051013 2.764578 37 H 3.249709 6.381142 7.969546 10.117994 3.498893 38 H 3.790146 1.920710 4.050612 9.743707 1.932024 39 H 5.269197 3.536690 4.938840 11.522510 2.709380 40 H 7.581395 6.052062 5.759783 15.064890 4.726809 41 H 7.572042 5.288362 5.822229 13.983816 4.712078 42 H 6.412322 3.226026 2.152757 12.924711 4.004451 43 H 3.358086 7.318101 8.674029 7.740842 5.823869 44 H 7.107220 2.102387 2.149581 11.951713 4.950637 45 H 4.108536 8.202031 9.821755 5.631443 7.093175 46 H 2.446980 5.923006 8.084860 5.650215 4.884264 47 H 5.844445 9.635576 11.407894 3.492276 8.893200 48 H 4.842406 7.804182 9.969443 3.492706 7.274618 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581610 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679866 8.326090 6.620467 4.728341 27 C 5.219296 5.885504 7.081138 5.345111 4.121075 28 C 7.360711 7.820490 9.434409 7.690337 5.975667 29 C 6.581723 7.151300 8.351141 6.619088 5.506201 30 C 7.542750 8.031689 9.450558 7.694303 6.305570 31 C 8.916926 9.357429 10.751297 8.998532 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387466 5.616462 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818365 8.580515 6.945474 4.859429 46 H 4.566114 5.328996 6.253290 4.559597 3.714016 47 H 8.300353 8.701537 10.409950 8.675434 6.872128 48 H 7.044678 7.611773 8.613073 6.933245 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286137 6.827753 4.503041 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797895 1.469647 9.267847 9.165725 25 C 4.878311 4.314082 7.253574 5.543562 5.039919 26 C 9.117097 9.143450 2.509658 10.483532 10.510186 27 C 8.136414 7.597792 2.481219 9.433194 8.964653 28 C 10.316845 10.141705 3.778426 11.674838 11.520457 29 C 9.457606 8.766792 3.760660 10.737432 10.123243 30 C 10.474948 9.978205 4.270776 11.795614 11.350213 31 C 11.821736 11.197369 5.699034 13.127687 12.559282 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167405 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988110 36 H 3.345345 3.003217 5.342257 4.126969 3.842811 37 H 4.526215 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781833 7.101123 4.363319 5.343287 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764071 4.861775 7.957794 6.324346 5.492400 45 H 9.227910 9.524060 2.744105 10.599310 10.867114 46 H 7.388459 6.654104 2.669064 8.637371 8.005659 47 H 11.240171 11.164333 4.653813 12.608156 12.542953 48 H 9.807960 8.861103 4.628225 11.031373 10.182062 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831969 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590004 7.959536 0.000000 26 C 8.831361 3.022845 11.093193 1.402964 9.029170 27 C 8.055435 3.775694 9.774216 1.402382 7.837919 28 C 9.883824 4.406270 12.200368 2.424425 9.869629 29 C 9.194355 4.956927 11.009067 2.425332 8.787842 30 C 10.053246 5.215039 12.167423 2.801321 9.763670 31 C 11.286015 6.619654 13.438940 4.229598 10.848356 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665774 3.870579 34 H 2.644134 4.597199 5.107105 6.059903 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311368 6.390267 6.561046 37 H 6.992463 4.639009 5.928881 5.348559 7.579847 38 H 3.676107 5.656095 5.115234 5.628949 3.138568 39 H 4.673285 7.271873 3.372147 7.420732 4.257627 40 H 5.014879 8.509365 2.162193 9.983308 6.292920 41 H 5.752465 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933265 5.138541 8.219874 3.149161 43 H 7.602224 1.080621 9.816621 2.946991 8.460011 44 H 3.135160 8.472841 6.176515 8.523597 1.081474 45 H 8.938686 2.724624 11.328457 2.165072 9.361416 46 H 7.495568 4.041942 8.879655 2.146511 7.179581 47 H 10.709661 5.065159 13.184776 3.407462 10.753418 48 H 9.557980 5.899373 11.170684 3.408667 8.934363 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701873 5.033377 6.817910 6.267632 7.067079 34 H 7.053706 6.561791 8.284146 7.868350 8.649506 35 H 6.246469 4.652210 7.182045 5.841643 7.013047 36 H 7.700594 6.336353 8.755505 7.577668 8.706245 37 H 6.539027 5.498967 7.627074 6.752602 7.724383 38 H 6.922294 5.333551 7.787590 6.409705 7.568150 39 H 8.795604 7.042551 9.686065 8.119204 9.389375 40 H 11.140720 10.255918 12.380701 11.587593 12.590593 41 H 11.208395 9.504674 12.145443 10.585492 11.866438 42 H 9.152781 8.599596 10.284865 9.794193 10.582151 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590774 8.255417 10.319909 9.086168 10.091733 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387775 3.255224 0.000000 34 H 10.014051 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030414 2.473890 4.856455 4.871169 1.774211 38 H 8.739448 4.031682 2.596254 3.461022 3.486426 39 H 10.539920 4.317403 4.524857 4.582934 3.537711 40 H 13.949318 4.492493 6.144177 4.647854 6.435112 41 H 13.012471 5.803941 6.595761 6.117198 5.550280 42 H 11.860712 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653318 5.377852 5.923693 44 H 11.080781 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852220 7.031701 6.730765 46 H 4.595074 5.568998 4.604071 6.095463 3.760330 47 H 2.674790 8.952425 7.677639 9.100718 8.212690 48 H 2.674674 8.044442 6.794732 8.420495 6.039854 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506689 5.344255 4.655060 43 H 6.816026 5.599304 6.650631 8.332469 9.349281 44 H 7.244551 8.325997 3.662061 4.639130 7.108606 45 H 8.028976 6.785778 7.414434 9.288273 11.167947 46 H 5.482090 4.845261 4.479066 6.044135 9.511452 47 H 9.751575 8.559798 8.797363 10.735289 13.276249 48 H 7.808029 7.138928 6.533464 8.108713 11.938686 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597074 0.000000 44 H 5.766179 4.166474 9.281398 0.000000 45 H 11.638131 9.138439 2.245582 10.004302 0.000000 46 H 8.497688 8.099041 4.796306 7.574019 4.297090 47 H 13.190336 11.064148 4.696867 11.209062 2.451696 48 H 10.539270 10.243564 6.345035 9.119281 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634238676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002894 -0.000001904 2 9 0.000000305 -0.000002231 -0.000000722 3 9 -0.000000109 0.000001188 -0.000000223 4 8 -0.000000160 0.000001335 0.000000557 5 7 -0.000000052 -0.000001087 0.000002809 6 7 0.000000120 -0.000000159 -0.000001243 7 7 -0.000000173 0.000000293 0.000003401 8 7 -0.000000030 -0.000001187 0.000004791 9 7 -0.000000299 0.000002454 0.000000021 10 6 -0.000000015 0.000000008 0.000000074 11 6 0.000000110 -0.000000351 -0.000001569 12 6 0.000000096 -0.000001313 0.000001198 13 6 -0.000000032 0.000000331 -0.000000003 14 6 0.000000033 0.000001007 -0.000002651 15 6 0.000000229 -0.000001007 -0.000001553 16 6 0.000000086 -0.000000806 -0.000000409 17 6 -0.000000233 0.000001783 0.000000289 18 6 0.000000154 -0.000001052 -0.000001368 19 6 0.000000105 -0.000000545 -0.000000487 20 6 -0.000000262 0.000002090 0.000000244 21 6 -0.000000049 -0.000001741 0.000003517 22 6 0.000000409 -0.000002582 -0.000001712 23 6 -0.000000103 0.000000915 -0.000000161 24 6 0.000000089 -0.000000321 -0.000001065 25 6 -0.000000421 0.000000241 0.000004833 26 6 0.000000178 -0.000001152 -0.000001138 27 6 -0.000000091 0.000001234 -0.000000687 28 6 0.000000117 -0.000000432 -0.000000855 29 6 -0.000000249 0.000001939 -0.000000419 30 6 -0.000000124 0.000001109 -0.000000482 31 6 -0.000000139 0.000001875 -0.000000247 32 1 0.000000262 -0.000001279 -0.000001999 33 1 0.000000095 -0.000001402 0.000001343 34 1 0.000000223 -0.000002382 0.000000806 35 1 -0.000000092 0.000001935 -0.000002264 36 1 -0.000000018 0.000001444 -0.000002711 37 1 0.000000134 0.000000683 -0.000003815 38 1 -0.000000264 0.000001418 0.000001690 39 1 -0.000000339 0.000002687 0.000000601 40 1 0.000000212 -0.000001468 -0.000000799 41 1 -0.000000395 0.000003227 0.000000482 42 1 0.000000171 -0.000002916 0.000003138 43 1 0.000000502 -0.000003485 -0.000001831 44 1 -0.000000417 0.000001004 0.000005641 45 1 0.000000353 -0.000002343 -0.000001427 46 1 -0.000000170 0.000001855 -0.000000618 47 1 0.000000179 -0.000001072 -0.000000938 48 1 -0.000000348 0.000003151 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.52777383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11780 0.88220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 -0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 0.00000 -0.00000 2.09462 A83 2.09580 0.00000 0.00000 -0.00000 0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 0.00000 3.14165 D1 0.00710 0.00000 -0.00000 -0.00000 -0.00000 0.00710 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 -0.00000 0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 0.00000 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0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 0.00000 -3.14124 D26 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D27 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 -0.00000 0.00000 -0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00000 -0.00000 -0.92488 D31 1.24384 0.00000 0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 -0.00000 0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82667 0.00000 0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 -0.00000 0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 0.00000 0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00000 -0.00000 -0.89455 D39 1.16641 0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 -0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.975873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699184 2.560507 2 9 0 -3.564200 -1.141151 1.726111 3 9 0 -6.997824 -1.095859 -1.446833 4 8 0 -0.865138 0.299116 -1.248616 5 7 0 -2.138692 2.031011 0.744915 6 7 0 1.551833 -1.018682 0.226071 7 7 0 -1.836914 2.740401 -0.362809 8 7 0 -3.519369 3.728113 0.763322 9 7 0 8.662046 0.908750 -1.677666 10 6 0 -1.555352 -0.206451 -0.134778 11 6 0 -0.883253 -1.559369 0.254223 12 6 0 -1.436227 0.798076 1.034086 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800256 -2.502897 -0.946783 15 6 0 0.480490 -1.380392 0.864375 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507678 -0.230934 -1.770222 18 6 0 2.651608 -0.963620 1.052153 19 6 0 -5.296486 -1.126423 0.164175 20 6 0 -4.838470 -0.441981 -2.116407 21 6 0 -3.143258 2.630356 1.400139 22 6 0 2.402605 -1.301804 2.359311 23 6 0 -5.711750 -0.886718 -1.136794 24 6 0 3.948694 -0.565168 0.487647 25 6 0 -2.694773 3.745802 -0.308696 26 6 0 5.109997 -0.509770 1.272895 27 6 0 4.036737 -0.229590 -0.871143 28 6 0 6.322516 -0.131757 0.722087 29 6 0 5.244382 0.149909 -1.433835 30 6 0 6.396704 0.200963 -0.638271 31 6 0 7.645476 0.591161 -1.211235 32 1 0 -1.524010 -2.012518 1.016864 33 1 0 -0.379412 1.029944 1.189502 34 1 0 -1.852709 0.390271 1.955068 35 1 0 -0.145843 -2.084440 -1.712901 36 1 0 -1.791224 -2.664017 -1.378813 37 1 0 -0.399237 -3.470715 -0.635006 38 1 0 -1.068413 1.252716 -1.303726 39 1 0 -2.801788 0.108839 -2.519675 40 1 0 -5.983361 -1.475485 0.925889 41 1 0 -5.196848 -0.267883 -3.124663 42 1 0 -3.555736 2.243175 2.321526 43 1 0 3.085089 -1.341498 3.196199 44 1 0 -2.716524 4.514520 -1.069081 45 1 0 5.073535 -0.764545 2.326810 46 1 0 3.139930 -0.270918 -1.478777 47 1 0 7.214234 -0.092722 1.338438 48 1 0 5.301364 0.407513 -2.486103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055901 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122986 4.815579 7 N 5.912188 4.734295 6.521272 2.772882 1.349577 8 N 7.136041 4.963738 6.344693 4.780257 2.187867 9 N 9.345860 12.855694 15.789340 9.556305 11.125839 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653910 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254759 9.968649 4.388113 5.657666 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937851 3.808899 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124278 5.859804 23 C 7.489974 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636042 11.128797 5.189853 6.622885 25 C 7.053711 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423355 6.535637 7.699209 27 C 4.973003 8.083991 11.083473 4.944733 6.771845 28 C 6.072587 9.988698 13.530158 7.465366 8.733277 29 C 6.289889 9.446863 12.305435 6.114148 7.924347 30 C 6.761257 10.325269 13.481428 7.288106 8.838284 31 C 8.185532 11.716900 14.742042 8.515705 10.081153 32 H 2.767225 2.329096 6.072291 3.303053 4.099013 33 H 3.256693 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939814 6.928040 2.532644 5.191266 36 H 4.786753 3.886273 5.438054 3.107209 5.164711 37 H 3.830549 4.584620 7.059771 3.847754 5.932864 38 H 5.192009 4.597767 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843706 3.436314 6.098987 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168654 6.683599 44 H 7.988057 6.365396 7.067431 4.607548 3.129264 45 H 4.428414 8.666783 12.651793 7.013050 7.895172 46 H 4.905288 7.481576 10.171313 4.051973 6.173130 47 H 6.770903 10.836241 14.517115 8.492504 9.609357 48 H 7.114109 9.936766 12.434236 6.290379 8.272222 6 7 8 9 10 6 N 0.000000 7 N 5.095203 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608833 10.738340 12.739470 0.000000 10 C 3.231801 2.969042 4.488288 10.393238 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589151 2.425797 3.605261 10.456623 1.545803 13 C 4.670001 3.409157 4.386776 11.831908 1.533403 14 C 3.018411 5.376603 7.010244 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296379 4.661410 12.931012 2.574527 17 C 5.495852 3.687966 4.700322 12.223323 2.546930 18 C 1.376571 5.989050 7.757366 6.861708 4.436285 19 C 6.849446 5.215235 5.204194 14.225854 3.864169 20 C 6.830503 4.712961 5.236654 13.575010 3.842030 21 C 6.061171 2.196960 1.323656 12.320796 3.595120 22 C 2.314019 6.459325 7.932025 7.769449 4.804759 23 C 7.391513 5.363711 5.451022 14.495594 4.329254 24 C 2.453373 6.717390 8.618598 5.392281 5.550732 25 C 6.404682 1.322755 1.352588 11.785596 4.116895 26 C 3.743710 7.842112 9.627319 4.830638 6.819122 27 C 2.828655 6.601441 8.685023 4.831126 5.640410 28 C 4.877713 8.717946 10.571802 3.509255 7.924683 29 C 4.213765 7.615938 9.717735 3.509376 6.931878 30 C 5.070246 8.620736 10.617615 2.590961 7.978389 31 C 6.464514 9.759856 11.764060 1.162684 9.297860 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731235 4.161859 9.485953 2.159913 34 H 4.070072 3.300896 3.916529 11.136680 2.193617 35 H 2.788827 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959494 11.051010 2.764578 37 H 3.249707 6.381142 7.969546 10.117989 3.498893 38 H 3.790148 1.920710 4.050613 9.743714 1.932024 39 H 5.269198 3.536689 4.938840 11.522513 2.709380 40 H 7.581396 6.052062 5.759784 15.064893 4.726809 41 H 7.572042 5.288361 5.822229 13.983819 4.712078 42 H 6.412325 3.226026 2.152757 12.924722 4.004452 43 H 3.358086 7.318098 8.674025 7.740841 5.823868 44 H 7.107223 2.102387 2.149581 11.951728 4.950637 45 H 4.108536 8.202012 9.821734 5.631443 7.093168 46 H 2.446980 5.923040 8.084895 5.650215 4.884278 47 H 5.844445 9.635565 11.407882 3.492276 8.893196 48 H 4.842407 7.804214 9.969477 3.492706 7.274629 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400231 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581614 7.045900 5.325872 3.582591 25 C 5.634122 3.475067 4.213673 6.560685 6.142984 26 C 6.169149 6.679861 8.326088 6.620470 4.728341 27 C 5.219297 5.885519 7.081145 5.345105 4.121075 28 C 7.360712 7.820488 9.434408 7.690339 5.975668 29 C 6.581723 7.151315 8.351147 6.619082 5.506202 30 C 7.542750 8.031696 9.450561 7.694301 6.305570 31 C 8.916926 9.357437 10.751300 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185682 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818352 8.580509 6.945480 4.859428 46 H 4.566114 5.329020 6.253300 4.559585 3.714016 47 H 8.300353 8.701530 10.409947 8.675438 6.872128 48 H 7.044678 7.611794 8.613083 6.933235 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286137 6.827754 4.503041 4.967805 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797895 1.469648 9.267848 9.165726 25 C 4.878312 4.314081 7.253575 5.543563 5.039919 26 C 9.117095 9.143448 2.509658 10.483530 10.510184 27 C 8.136419 7.597798 2.481219 9.433199 8.964658 28 C 10.316845 10.141704 3.778426 11.674837 11.520456 29 C 9.457611 8.766798 3.760660 10.737437 10.123248 30 C 10.474950 9.978207 4.270776 11.795616 11.350216 31 C 11.821739 11.197373 5.699034 13.127690 12.559285 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630461 5.466153 5.742717 34 H 2.891524 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342256 4.126968 3.842812 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101124 4.363320 5.343287 43 H 7.573202 8.328462 2.219827 8.915729 9.582051 44 H 5.764072 4.861775 7.957794 6.324347 5.492399 45 H 9.227905 9.524055 2.744105 10.599305 10.867109 46 H 7.388468 6.654114 2.669064 8.637378 8.005667 47 H 11.240169 11.164330 4.653813 12.608154 12.542951 48 H 9.807969 8.861112 4.628225 11.031380 10.182070 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831973 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590004 7.959540 0.000000 26 C 8.831353 3.022845 11.093192 1.402964 9.029161 27 C 8.055454 3.775694 9.774220 1.402382 7.837941 28 C 9.883820 4.406270 12.200367 2.424425 9.869624 29 C 9.194375 4.956927 11.009072 2.425332 8.787865 30 C 10.053255 5.215039 12.167425 2.801321 9.763680 31 C 11.286026 6.619654 13.438942 4.229598 10.848368 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665779 3.870579 34 H 2.644134 4.597198 5.107104 6.059907 4.134403 35 H 6.395688 4.867239 5.722391 4.890382 6.516177 36 H 6.130331 5.780778 4.311367 6.390267 6.561046 37 H 6.992463 4.639012 5.928881 5.348557 7.579847 38 H 3.676107 5.656092 5.115234 5.628951 3.138568 39 H 4.673285 7.271872 3.372147 7.420733 4.257626 40 H 5.014880 8.509365 2.162193 9.983309 6.292920 41 H 5.752465 9.428396 2.144692 9.837587 5.504518 42 H 1.081204 6.933263 5.138541 8.219877 3.149161 43 H 7.602221 1.080621 9.816620 2.946991 8.460007 44 H 3.135160 8.472838 6.176516 8.523601 1.081474 45 H 8.938666 2.724623 11.328453 2.165072 9.361395 46 H 7.495599 4.041942 8.879663 2.146511 7.179616 47 H 10.709650 5.065159 13.184774 3.407462 10.753406 48 H 9.558009 5.899373 11.170691 3.408667 8.934398 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074164 7.516192 8.389080 33 H 5.701867 5.033394 6.817908 6.267649 7.067087 34 H 7.053702 6.561804 8.284145 7.868364 8.649512 35 H 6.246473 4.652203 7.182047 5.841636 7.013045 36 H 7.700597 6.336347 8.755507 7.577662 8.706243 37 H 6.539033 5.498956 7.627077 6.752591 7.724379 38 H 6.922289 5.333565 7.787587 6.409719 7.568156 39 H 8.795601 7.042557 9.686063 8.119211 9.389378 40 H 11.140719 10.255922 12.380701 11.587598 12.590595 41 H 11.208394 9.504678 12.145442 10.585497 11.866440 42 H 9.152774 8.599614 10.284862 9.794212 10.582160 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590765 8.255440 10.319904 9.086193 10.091744 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387783 3.255223 0.000000 34 H 10.014058 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263553 4.742530 0.000000 36 H 9.983766 2.497023 4.715379 4.521861 1.776177 37 H 9.030409 2.473889 4.856455 4.871169 1.774211 38 H 8.739455 4.031682 2.596255 3.461022 3.486426 39 H 10.539923 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435111 41 H 13.012473 5.803942 6.595761 6.117197 5.550280 42 H 11.860722 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653315 5.377851 5.923694 44 H 11.080794 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852204 7.031689 6.730772 46 H 4.595074 5.568997 4.604099 6.095483 3.760317 47 H 2.674790 8.952426 7.677631 9.100713 8.212694 48 H 2.674674 8.044442 6.794756 8.420514 6.039845 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929327 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344255 4.655061 43 H 6.816027 5.599306 6.650628 8.332468 9.349281 44 H 7.244551 8.325997 3.662062 4.639129 7.108607 45 H 8.028982 6.785790 7.414422 9.288268 11.167943 46 H 5.482080 4.845241 4.479091 6.044146 9.511459 47 H 9.751579 8.559805 8.797356 10.735285 13.276247 48 H 7.808021 7.138911 6.533486 8.108723 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597072 0.000000 44 H 5.766178 4.166474 9.281394 0.000000 45 H 11.638127 9.138420 2.245580 10.004280 0.000000 46 H 8.497695 8.099069 4.796307 7.574056 4.297090 47 H 13.190334 11.064138 4.696866 11.209049 2.451696 48 H 10.539277 10.243592 6.345035 9.119319 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632738360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2841 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3263 2875. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002906 -0.000001950 2 9 0.000000295 -0.000002224 -0.000000733 3 9 -0.000000130 0.000001186 -0.000000230 4 8 -0.000000199 0.000001362 0.000000569 5 7 -0.000000031 -0.000000968 0.000002665 6 7 0.000000072 -0.000000178 -0.000001269 7 7 -0.000000256 0.000000256 0.000003537 8 7 -0.000000185 -0.000001081 0.000004850 9 7 -0.000000265 0.000002467 0.000000004 10 6 -0.000000011 0.000000030 0.000000080 11 6 0.000000130 -0.000000360 -0.000001561 12 6 0.000000069 -0.000001274 0.000001221 13 6 -0.000000049 0.000000323 -0.000000012 14 6 0.000000032 0.000001010 -0.000002652 15 6 0.000000188 -0.000000987 -0.000001532 16 6 0.000000132 -0.000000793 -0.000000423 17 6 -0.000000208 0.000001778 0.000000324 18 6 0.000000207 -0.000001060 -0.000001327 19 6 0.000000092 -0.000000549 -0.000000480 20 6 -0.000000247 0.000002094 0.000000230 21 6 0.000000052 -0.000001889 0.000003557 22 6 0.000000380 -0.000002579 -0.000001690 23 6 -0.000000099 0.000000913 -0.000000155 24 6 0.000000099 -0.000000326 -0.000001057 25 6 -0.000000232 0.000000125 0.000004721 26 6 0.000000220 -0.000001156 -0.000001147 27 6 -0.000000100 0.000001247 -0.000000699 28 6 0.000000108 -0.000000441 -0.000000916 29 6 -0.000000163 0.000001977 -0.000000391 30 6 -0.000000076 0.000001132 -0.000000505 31 6 -0.000000282 0.000001827 -0.000000181 32 1 0.000000263 -0.000001284 -0.000002000 33 1 0.000000075 -0.000001411 0.000001338 34 1 0.000000233 -0.000002378 0.000000794 35 1 -0.000000096 0.000001930 -0.000002260 36 1 -0.000000011 0.000001442 -0.000002709 37 1 0.000000138 0.000000678 -0.000003816 38 1 -0.000000248 0.000001398 0.000001675 39 1 -0.000000345 0.000002680 0.000000600 40 1 0.000000210 -0.000001465 -0.000000795 41 1 -0.000000397 0.000003223 0.000000481 42 1 0.000000150 -0.000002907 0.000003154 43 1 0.000000502 -0.000003483 -0.000001836 44 1 -0.000000440 0.000001039 0.000005630 45 1 0.000000353 -0.000002382 -0.000001435 46 1 -0.000000188 0.000001891 -0.000000610 47 1 0.000000171 -0.000001112 -0.000000951 48 1 -0.000000365 0.000003185 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001528 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 0.000000025 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= 3.68D-11 DEPred=-6.98D-12 R=-5.28D+00 Trust test=-5.28D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.71922142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48276 0.51724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 0.00000 1.89111 A36 1.98261 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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 0.000008 0.000004 NO Predicted change in Energy=-4.463403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699192 2.560506 2 9 0 -3.564199 -1.141145 1.726114 3 9 0 -6.997826 -1.095856 -1.446827 4 8 0 -0.865138 0.299111 -1.248619 5 7 0 -2.138687 2.031011 0.744910 6 7 0 1.551832 -1.018684 0.226072 7 7 0 -1.836910 2.740398 -0.362817 8 7 0 -3.519361 3.728115 0.763316 9 7 0 8.662041 0.908764 -1.677662 10 6 0 -1.555352 -0.206453 -0.134780 11 6 0 -0.883254 -1.559372 0.254223 12 6 0 -1.436224 0.798076 1.034082 13 6 0 -3.029949 -0.451154 -0.476844 14 6 0 -0.800258 -2.502902 -0.946781 15 6 0 0.480489 -1.380395 0.864375 16 6 0 -3.962136 -0.902172 0.458138 17 6 0 -3.507679 -0.230937 -1.770222 18 6 0 2.651607 -0.963623 1.052154 19 6 0 -5.296486 -1.126419 0.164180 20 6 0 -4.838472 -0.441983 -2.116405 21 6 0 -3.143251 2.630359 1.400134 22 6 0 2.402605 -1.301812 2.359311 23 6 0 -5.711752 -0.886717 -1.136790 24 6 0 3.948693 -0.565169 0.487649 25 6 0 -2.694767 3.745801 -0.308704 26 6 0 5.109998 -0.509780 1.272894 27 6 0 4.036732 -0.229578 -0.871139 28 6 0 6.322516 -0.131763 0.722087 29 6 0 5.244377 0.149925 -1.433830 30 6 0 6.396701 0.200970 -0.638268 31 6 0 7.645472 0.591173 -1.211231 32 1 0 -1.524011 -2.012518 1.016865 33 1 0 -0.379408 1.029942 1.189497 34 1 0 -1.852705 0.390274 1.955066 35 1 0 -0.145844 -2.084446 -1.712900 36 1 0 -1.791226 -2.664021 -1.378811 37 1 0 -0.399240 -3.470720 -0.635003 38 1 0 -1.068412 1.252710 -1.303732 39 1 0 -2.801789 0.108832 -2.519676 40 1 0 -5.983361 -1.475478 0.925895 41 1 0 -5.196851 -0.267888 -3.124661 42 1 0 -3.555728 2.243181 2.321524 43 1 0 3.085089 -1.341507 3.196199 44 1 0 -2.716518 4.514517 -1.069091 45 1 0 5.073538 -0.764566 2.326806 46 1 0 3.139924 -0.270898 -1.478771 47 1 0 7.214235 -0.092736 1.338436 48 1 0 5.301356 0.407540 -2.486095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055906 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122986 4.815575 7 N 5.912194 4.734294 6.521271 2.772882 1.349577 8 N 7.136046 4.963737 6.344695 4.780257 2.187867 9 N 9.345860 12.855690 15.789339 9.556301 11.125826 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653914 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078985 6.374926 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968649 4.388114 5.657663 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937856 3.808898 6.070224 4.200050 1.340778 22 C 1.710429 6.002458 10.143826 5.124281 5.859806 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128796 5.189853 6.622879 25 C 7.053717 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708945 12.423356 6.535639 7.699209 27 C 4.973003 8.083986 11.083472 4.944728 6.771830 28 C 6.072587 9.988696 13.530158 7.465366 8.733273 29 C 6.289889 9.446858 12.305433 6.114142 7.924331 30 C 6.761257 10.325265 13.481427 7.288104 8.838273 31 C 8.185532 11.716896 14.742041 8.515702 10.081141 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308002 6.344583 3.353684 2.058709 35 H 4.383502 4.939816 6.928042 2.532644 5.191266 36 H 4.786751 3.886276 5.438056 3.107208 5.164711 37 H 3.830545 4.584621 7.059771 3.847753 5.932864 38 H 5.192014 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843710 3.436314 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103297 6.168657 6.683602 44 H 7.988063 6.365395 7.067431 4.607548 3.129264 45 H 4.428414 8.666784 12.651794 7.013055 7.895178 46 H 4.905288 7.481570 10.171311 4.051963 6.173109 47 H 6.770904 10.836240 14.517115 8.492506 9.609356 48 H 7.114109 9.936760 12.434234 6.290370 8.272200 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738327 12.739453 0.000000 10 C 3.231799 2.969042 4.488289 10.393234 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589146 2.425797 3.605261 10.456613 1.545803 13 C 4.670000 3.409156 4.386777 11.831905 1.533403 14 C 3.018413 5.376603 7.010245 10.085076 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296378 4.661410 12.931008 2.574527 17 C 5.495852 3.687966 4.700324 12.223321 2.546930 18 C 1.376571 5.989049 7.757363 6.861708 4.436284 19 C 6.849445 5.215234 5.204195 14.225851 3.864169 20 C 6.830503 4.712960 5.236656 13.575009 3.842030 21 C 6.061166 2.196960 1.323656 12.320780 3.595120 22 C 2.314019 6.459329 7.932026 7.769449 4.804760 23 C 7.391512 5.363711 5.451024 14.495593 4.329254 24 C 2.453373 6.717385 8.618591 5.392281 5.550730 25 C 6.404678 1.322755 1.352588 11.785581 4.116895 26 C 3.743710 7.842113 9.627318 4.830638 6.819123 27 C 2.828655 6.601426 8.685005 4.831126 5.640405 28 C 4.877713 8.717945 10.571797 3.509255 7.924683 29 C 4.213765 7.615921 9.717716 3.509376 6.931872 30 C 5.070246 8.620726 10.617602 2.590961 7.978385 31 C 6.464513 9.759844 11.764045 1.162684 9.297856 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731236 4.161859 9.485941 2.159913 34 H 4.070068 3.300896 3.916529 11.136670 2.193617 35 H 2.788829 5.287869 7.162272 9.302655 2.829140 36 H 4.056948 5.499280 6.959495 11.051014 2.764578 37 H 3.249710 6.381141 7.969547 10.117996 3.498893 38 H 3.790146 1.920709 4.050613 9.743708 1.932024 39 H 5.269197 3.536690 4.938842 11.522512 2.709380 40 H 7.581395 6.052061 5.759784 15.064890 4.726809 41 H 7.572042 5.288362 5.822232 13.983819 4.712078 42 H 6.412320 3.226026 2.152757 12.924706 4.004452 43 H 3.358086 7.318102 8.674027 7.740842 5.823870 44 H 7.107220 2.102387 2.149581 11.951712 4.950637 45 H 4.108536 8.202020 9.821741 5.631443 7.093171 46 H 2.446980 5.923018 8.084871 5.650215 4.884269 47 H 5.844445 9.635567 11.407881 3.492276 8.893197 48 H 4.842406 7.804190 9.969451 3.492706 7.274621 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571910 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581608 7.045899 5.325874 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679860 8.326089 6.620470 4.728341 27 C 5.219297 5.885507 7.081141 5.345110 4.121075 28 C 7.360712 7.820485 9.434407 7.690340 5.975668 29 C 6.581723 7.151302 8.351143 6.619088 5.506202 30 C 7.542750 8.031687 9.450558 7.694304 6.305570 31 C 8.916926 9.357427 10.751297 8.998533 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944737 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818356 8.580511 6.945478 4.859429 46 H 4.566114 5.329003 6.253294 4.559593 3.714016 47 H 8.300353 8.701530 10.409948 8.675438 6.872128 48 H 7.044678 7.611777 8.613077 6.933243 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286139 6.827751 4.503042 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797895 1.469648 9.267846 9.165726 25 C 4.878311 4.314082 7.253573 5.543562 5.039920 26 C 9.117094 9.143449 2.509658 10.483530 10.510185 27 C 8.136415 7.597795 2.481219 9.433196 8.964656 28 C 10.316844 10.141704 3.778426 11.674837 11.520457 29 C 9.457607 8.766795 3.760660 10.737434 10.123246 30 C 10.474948 9.978206 4.270776 11.795614 11.350215 31 C 11.821736 11.197371 5.699034 13.127687 12.559284 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487296 3.630457 5.466153 5.742717 34 H 2.891524 4.123422 4.789271 4.167404 5.117063 35 H 4.547006 3.839364 4.089926 5.565102 4.988112 36 H 3.345346 3.003216 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781836 7.101120 4.363322 5.343290 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861775 7.957793 6.324346 5.492400 45 H 9.227907 9.524058 2.744105 10.599306 10.867112 46 H 7.388463 6.654109 2.669064 8.637374 8.005664 47 H 11.240168 11.164331 4.653813 12.608153 12.542952 48 H 9.807963 8.861108 4.628225 11.031376 10.182067 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040140 8.845213 0.000000 24 C 7.831966 2.536957 9.801346 0.000000 25 C 2.089372 7.653750 5.590004 7.959535 0.000000 26 C 8.831352 3.022845 11.093192 1.402964 9.029162 27 C 8.055438 3.775694 9.774218 1.402382 7.837924 28 C 9.883815 4.406270 12.200367 2.424425 9.869621 29 C 9.194357 4.956927 11.009070 2.425332 8.787846 30 C 10.053243 5.215039 12.167424 2.801321 9.763669 31 C 11.286012 6.619654 13.438941 4.229598 10.848354 32 H 4.932053 4.210176 4.841779 5.685541 6.023790 33 H 3.200708 3.813809 6.125282 4.665772 3.870579 34 H 2.644134 4.597198 5.107105 6.059901 4.134403 35 H 6.395688 4.867238 5.722393 4.890384 6.516177 36 H 6.130332 5.780777 4.311369 6.390268 6.561047 37 H 6.992463 4.639010 5.928881 5.348560 7.579847 38 H 3.676107 5.656096 5.115234 5.628949 3.138568 39 H 4.673287 7.271873 3.372147 7.420733 4.257628 40 H 5.014881 8.509364 2.162193 9.983307 6.292919 41 H 5.752468 9.428397 2.144692 9.837587 5.504519 42 H 1.081204 6.933262 5.138544 8.219869 3.149161 43 H 7.602222 1.080621 9.816620 2.946991 8.460011 44 H 3.135160 8.472841 6.176515 8.523596 1.081474 45 H 8.938672 2.724623 11.328455 2.165072 9.361404 46 H 7.495578 4.041942 8.879659 2.146511 7.179593 47 H 10.709649 5.065159 13.184775 3.407462 10.753407 48 H 9.557986 5.899373 11.170688 3.408667 8.934372 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389081 33 H 5.701866 5.033379 6.817904 6.267634 7.067077 34 H 7.053700 6.561792 8.284141 7.868351 8.649503 35 H 6.246472 4.652209 7.182048 5.841642 7.013049 36 H 7.700597 6.336352 8.755508 7.577667 8.706246 37 H 6.539032 5.498965 7.627079 6.752600 7.724385 38 H 6.922291 5.333556 7.787588 6.409709 7.568151 39 H 8.795603 7.042554 9.686065 8.119208 9.389377 40 H 11.140718 10.255919 12.380699 11.587594 12.590592 41 H 11.208395 9.504677 12.145444 10.585495 11.866440 42 H 9.152771 8.599598 10.284855 9.794195 10.582147 43 H 2.913953 4.322643 4.250370 5.322036 5.296144 44 H 9.590767 8.255423 10.319902 9.086174 10.091732 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387772 3.255224 0.000000 34 H 10.014049 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030416 2.473889 4.856455 4.871169 1.774211 38 H 8.739449 4.031682 2.596255 3.461022 3.486426 39 H 10.539922 4.317403 4.524858 4.582934 3.537711 40 H 13.949318 4.492493 6.144177 4.647854 6.435114 41 H 13.012473 5.803940 6.595762 6.117198 5.550281 42 H 11.860707 4.892953 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377851 5.923693 44 H 11.080780 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852209 7.031691 6.730769 46 H 4.595074 5.568998 4.604079 6.095468 3.760326 47 H 2.674790 8.952425 7.677631 9.100711 8.212693 48 H 2.674674 8.044442 6.794737 8.420499 6.039852 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929330 6.131868 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394261 7.166110 4.506689 5.344258 4.655063 43 H 6.816026 5.599304 6.650632 8.332469 9.349279 44 H 7.244550 8.325997 3.662062 4.639131 7.108606 45 H 8.028980 6.785785 7.414429 9.288271 11.167944 46 H 5.482087 4.845254 4.479076 6.044141 9.511455 47 H 9.751578 8.559804 8.797359 10.735288 13.276246 48 H 7.808028 7.138924 6.533471 8.108719 11.938689 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473607 7.597071 0.000000 44 H 5.766179 4.166474 9.281399 0.000000 45 H 11.638129 9.138424 2.245581 10.004289 0.000000 46 H 8.497693 8.099049 4.796306 7.574032 4.297090 47 H 13.190336 11.064135 4.696867 11.209051 2.451696 48 H 10.539275 10.243570 6.345035 9.119292 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634066839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2464 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3537 3023. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000002890 -0.000001969 2 9 0.000000287 -0.000002229 -0.000000755 3 9 -0.000000156 0.000001179 -0.000000238 4 8 -0.000000192 0.000001385 0.000000576 5 7 -0.000000023 -0.000000923 0.000002609 6 7 0.000000038 -0.000000201 -0.000001297 7 7 -0.000000300 0.000000223 0.000003648 8 7 -0.000000253 -0.000001009 0.000004851 9 7 -0.000000213 0.000002473 -0.000000020 10 6 -0.000000047 0.000000044 0.000000088 11 6 0.000000143 -0.000000367 -0.000001550 12 6 0.000000056 -0.000001232 0.000001216 13 6 -0.000000075 0.000000314 -0.000000036 14 6 0.000000030 0.000001011 -0.000002653 15 6 0.000000178 -0.000000988 -0.000001521 16 6 0.000000168 -0.000000786 -0.000000426 17 6 -0.000000180 0.000001780 0.000000368 18 6 0.000000206 -0.000001057 -0.000001301 19 6 0.000000103 -0.000000559 -0.000000458 20 6 -0.000000245 0.000002100 0.000000220 21 6 0.000000134 -0.000002016 0.000003550 22 6 0.000000376 -0.000002577 -0.000001664 23 6 -0.000000086 0.000000916 -0.000000163 24 6 0.000000087 -0.000000323 -0.000001071 25 6 -0.000000168 0.000000111 0.000004663 26 6 0.000000285 -0.000001131 -0.000001115 27 6 -0.000000061 0.000001260 -0.000000769 28 6 0.000000131 -0.000000378 -0.000001088 29 6 -0.000000012 0.000001962 -0.000000299 30 6 0.000000020 0.000001152 -0.000000559 31 6 -0.000000576 0.000001747 -0.000000046 32 1 0.000000269 -0.000001284 -0.000002005 33 1 0.000000072 -0.000001420 0.000001341 34 1 0.000000239 -0.000002381 0.000000791 35 1 -0.000000094 0.000001930 -0.000002264 36 1 -0.000000008 0.000001443 -0.000002708 37 1 0.000000137 0.000000679 -0.000003818 38 1 -0.000000240 0.000001380 0.000001676 39 1 -0.000000355 0.000002686 0.000000604 40 1 0.000000206 -0.000001472 -0.000000796 41 1 -0.000000402 0.000003226 0.000000483 42 1 0.000000133 -0.000002900 0.000003157 43 1 0.000000511 -0.000003483 -0.000001828 44 1 -0.000000448 0.000001056 0.000005634 45 1 0.000000334 -0.000002360 -0.000001412 46 1 -0.000000205 0.000001863 -0.000000617 47 1 0.000000132 -0.000001096 -0.000000938 48 1 -0.000000385 0.000003144 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000037 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 2.23D-11 DEPred=-4.46D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.29354865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65262 0.34738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.467647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699177 2.560511 2 9 0 -3.564202 -1.141153 1.726110 3 9 0 -6.997822 -1.095863 -1.446839 4 8 0 -0.865137 0.299118 -1.248612 5 7 0 -2.138695 2.031011 0.744916 6 7 0 1.551834 -1.018681 0.226073 7 7 0 -1.836915 2.740402 -0.362807 8 7 0 -3.519374 3.728112 0.763320 9 7 0 8.662046 0.908743 -1.677671 10 6 0 -1.555352 -0.206449 -0.134776 11 6 0 -0.883252 -1.559367 0.254226 12 6 0 -1.436230 0.798078 1.034089 13 6 0 -3.029948 -0.451153 -0.476844 14 6 0 -0.800255 -2.502896 -0.946779 15 6 0 0.480490 -1.380389 0.864378 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507676 -0.230933 -1.770223 18 6 0 2.651609 -0.963618 1.052154 19 6 0 -5.296485 -1.126426 0.164172 20 6 0 -4.838468 -0.441982 -2.116409 21 6 0 -3.143264 2.630355 1.400138 22 6 0 2.402606 -1.301798 2.359313 23 6 0 -5.711748 -0.886721 -1.136798 24 6 0 3.948695 -0.565168 0.487647 25 6 0 -2.694775 3.745802 -0.308696 26 6 0 5.110000 -0.509777 1.272893 27 6 0 4.036736 -0.229584 -0.871142 28 6 0 6.322519 -0.131766 0.722083 29 6 0 5.244381 0.149913 -1.433835 30 6 0 6.396704 0.200959 -0.638274 31 6 0 7.645477 0.591156 -1.211239 32 1 0 -1.524009 -2.012516 1.016867 33 1 0 -0.379416 1.029946 1.189507 34 1 0 -1.852713 0.390272 1.955070 35 1 0 -0.145842 -2.084438 -1.712898 36 1 0 -1.791223 -2.664017 -1.378809 37 1 0 -0.399235 -3.470713 -0.635002 38 1 0 -1.068412 1.252718 -1.303723 39 1 0 -2.801785 0.108840 -2.519674 40 1 0 -5.983361 -1.475490 0.925884 41 1 0 -5.196844 -0.267884 -3.124666 42 1 0 -3.555745 2.243173 2.321524 43 1 0 3.085090 -1.341490 3.196202 44 1 0 -2.716525 4.514521 -1.069080 45 1 0 5.073540 -0.764557 2.326806 46 1 0 3.139927 -0.270906 -1.478774 47 1 0 7.214239 -0.092738 1.338432 48 1 0 5.301360 0.407521 -2.486102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595118 4.267119 6.292463 0.000000 5 N 5.055899 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332816 8.712129 3.122985 4.815582 7 N 5.912185 4.734297 6.521274 2.772882 1.349577 8 N 7.136040 4.963740 6.344693 4.780256 2.187867 9 N 9.345860 12.855696 15.789338 9.556304 11.125845 10 C 3.848758 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835067 12 C 3.653908 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369500 4.135282 2.417632 2.906573 14 C 3.918421 4.078981 6.374923 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015988 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254761 9.968649 4.388112 5.657668 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646681 21 C 5.937851 3.808900 6.070221 4.200048 1.340778 22 C 1.710429 6.002462 10.143828 5.124276 5.859805 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636044 11.128796 5.189852 6.622889 25 C 7.053709 5.364575 6.576724 4.013808 2.088021 26 C 4.698071 8.708950 12.423356 6.535637 7.699217 27 C 4.973003 8.083992 11.083470 4.944731 6.771845 28 C 6.072587 9.988702 13.530158 7.465366 8.733285 29 C 6.289889 9.446864 12.305432 6.114145 7.924349 30 C 6.761257 10.325271 13.481426 7.288106 8.838289 31 C 8.185532 11.716903 14.742039 8.515704 10.081158 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256690 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939812 6.928037 2.532645 5.191266 36 H 4.786754 3.886269 5.438052 3.107211 5.164711 37 H 3.830551 4.584618 7.059769 3.847754 5.932864 38 H 5.192006 4.597768 6.379201 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846034 40 H 6.933700 2.569917 2.608268 5.837284 5.206703 41 H 8.351582 5.192123 2.596954 4.754446 5.441586 42 H 5.843707 3.436314 6.098984 4.874894 2.130430 43 H 2.445228 6.812810 11.103300 6.168651 6.683599 44 H 7.988054 6.365398 7.067433 4.607547 3.129264 45 H 4.428414 8.666789 12.651795 7.013052 7.895183 46 H 4.905288 7.481575 10.171309 4.051967 6.173126 47 H 6.770904 10.836247 14.517116 8.492506 9.609367 48 H 7.114109 9.936766 12.434231 6.290375 8.272220 6 7 8 9 10 6 N 0.000000 7 N 5.095205 0.000000 8 N 6.966910 2.252643 0.000000 9 N 7.608832 10.738344 12.739477 0.000000 10 C 3.231801 2.969042 4.488288 10.393239 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589154 2.425797 3.605261 10.456628 1.545803 13 C 4.670001 3.409158 4.386775 11.831908 1.533403 14 C 3.018410 5.376604 7.010243 10.085069 2.550135 15 C 1.298477 4.884390 6.488906 8.867919 2.553644 16 C 5.520081 4.296381 4.661410 12.931012 2.574526 17 C 5.495851 3.687966 4.700320 12.223320 2.546930 18 C 1.376571 5.989051 7.757370 6.861708 4.436286 19 C 6.849446 5.215237 5.204194 14.225853 3.864169 20 C 6.830502 4.712962 5.236652 13.575007 3.842030 21 C 6.061175 2.196960 1.323656 12.320804 3.595119 22 C 2.314019 6.459324 7.932026 7.769448 4.804759 23 C 7.391512 5.363713 5.451021 14.495592 4.329254 24 C 2.453373 6.717392 8.618602 5.392281 5.550732 25 C 6.404684 1.322755 1.352588 11.785601 4.116895 26 C 3.743710 7.842118 9.627329 4.830637 6.819125 27 C 2.828655 6.601439 8.685023 4.831126 5.640409 28 C 4.877713 8.717953 10.571813 3.509254 7.924686 29 C 4.213765 7.615937 9.717737 3.509375 6.931877 30 C 5.070246 8.620739 10.617622 2.590961 7.978390 31 C 6.464513 9.759859 11.764067 1.162684 9.297860 32 H 3.327742 4.958996 6.082810 10.933892 2.142228 33 H 2.975702 2.731235 4.161859 9.485960 2.159913 34 H 4.070076 3.300896 3.916529 11.136686 2.193617 35 H 2.788826 5.287870 7.162270 9.302648 2.829140 36 H 4.056945 5.499282 6.959492 11.051007 2.764578 37 H 3.249705 6.381142 7.969546 10.117984 3.498893 38 H 3.790147 1.920710 4.050612 9.743714 1.932024 39 H 5.269196 3.536689 4.938837 11.522510 2.709380 40 H 7.581396 6.052064 5.759785 15.064894 4.726809 41 H 7.572041 5.288362 5.822226 13.983815 4.712078 42 H 6.412329 3.226026 2.152757 12.924731 4.004451 43 H 3.358086 7.318096 8.674026 7.740841 5.823868 44 H 7.107224 2.102387 2.149581 11.951732 4.950637 45 H 4.108536 8.202021 9.821748 5.631443 7.093171 46 H 2.446980 5.923034 8.084889 5.650215 4.884275 47 H 5.844445 9.635574 11.407896 3.492276 8.893200 48 H 4.842406 7.804210 9.969475 3.492705 7.274628 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570816 3.635094 1.396263 3.629050 4.916079 18 C 3.672445 4.451328 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831663 5.824795 20 C 4.744701 4.799854 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938688 5.581618 7.045900 5.325870 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679869 8.326090 6.620467 4.728341 27 C 5.219296 5.885520 7.081143 5.345105 4.121075 28 C 7.360711 7.820495 9.434409 7.690336 5.975668 29 C 6.581723 7.151317 8.351146 6.619081 5.506202 30 C 7.542750 8.031701 9.450560 7.694299 6.305570 31 C 8.916925 9.357442 10.751300 8.998526 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744144 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130447 3.647093 4.943980 40 H 5.144830 5.084999 3.426304 5.605981 6.464844 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387464 5.616464 43 H 4.944738 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356940 6.818361 8.580512 6.945476 4.859429 46 H 4.566114 5.329017 6.253297 4.559587 3.714016 47 H 8.300353 8.701539 10.409950 8.675434 6.872127 48 H 7.044678 7.611794 8.613080 6.933235 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286135 6.827758 4.503041 4.967803 22 C 6.654632 7.289119 1.372965 8.007834 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797894 1.469648 9.267848 9.165725 25 C 4.878313 4.314081 7.253577 5.543564 5.039919 26 C 9.117098 9.143448 2.509658 10.483533 10.510184 27 C 8.136418 7.597795 2.481219 9.433197 8.964655 28 C 10.316847 10.141703 3.778426 11.674839 11.520455 29 C 9.457611 8.766795 3.760660 10.737436 10.123244 30 C 10.474951 9.978205 4.270776 11.795616 11.350213 31 C 11.821740 11.197370 5.699034 13.127689 12.559282 32 H 2.736696 3.857051 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630464 5.466153 5.742717 34 H 2.891524 4.123422 4.789279 4.167404 5.117062 35 H 4.547002 3.839361 4.089925 5.565097 4.988108 36 H 3.345341 3.003217 5.342256 4.126965 3.842811 37 H 4.526212 4.631123 4.294144 5.487934 5.574457 38 H 4.015140 2.892896 4.929590 5.068693 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678397 4.781831 7.101130 4.363318 5.343284 43 H 7.573204 8.328461 2.219827 8.915731 9.582052 44 H 5.764073 4.861775 7.957795 6.324349 5.492400 45 H 9.227910 9.524057 2.744105 10.599309 10.867111 46 H 7.388466 6.654109 2.669064 8.637375 8.005662 47 H 11.240172 11.164330 4.653813 12.608157 12.542951 48 H 9.807966 8.861107 4.628225 11.031377 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831979 2.536957 9.801346 0.000000 25 C 2.089372 7.653747 5.590004 7.959543 0.000000 26 C 8.831364 3.022845 11.093193 1.402964 9.029169 27 C 8.055455 3.775694 9.774218 1.402382 7.837939 28 C 9.883831 4.406270 12.200368 2.424425 9.869632 29 C 9.194378 4.956927 11.009069 2.425332 8.787865 30 C 10.053263 5.215039 12.167424 2.801321 9.763685 31 C 11.286034 6.619654 13.438940 4.229597 10.848373 32 H 4.932052 4.210176 4.841782 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665784 3.870578 34 H 2.644134 4.597201 5.107104 6.059912 4.134403 35 H 6.395687 4.867239 5.722388 4.890380 6.516176 36 H 6.130329 5.780778 4.311365 6.390265 6.561047 37 H 6.992462 4.639012 5.928879 5.348554 7.579847 38 H 3.676106 5.656090 5.115235 5.628950 3.138568 39 H 4.673282 7.271871 3.372147 7.420731 4.257625 40 H 5.014881 8.509367 2.162193 9.983310 6.292922 41 H 5.752462 9.428396 2.144692 9.837585 5.504517 42 H 1.081204 6.933267 5.138539 8.219884 3.149161 43 H 7.602223 1.080621 9.816622 2.946991 8.460005 44 H 3.135160 8.472836 6.176517 8.523602 1.081474 45 H 8.938681 2.724623 11.328456 2.165072 9.361407 46 H 7.495595 4.041942 8.879658 2.146511 7.179609 47 H 10.709664 5.065159 13.184775 3.407462 10.753417 48 H 9.558009 5.899373 11.170687 3.408667 8.934395 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451429 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701876 5.033397 6.817917 6.267653 7.067093 34 H 7.053710 6.561806 8.284154 7.868367 8.649518 35 H 6.246470 4.652203 7.182044 5.841635 7.013043 36 H 7.700594 6.336347 8.755504 7.577661 8.706241 37 H 6.539027 5.498955 7.627072 6.752589 7.724376 38 H 6.922291 5.333561 7.787589 6.409716 7.568156 39 H 8.795601 7.042553 9.686062 8.119207 9.389375 40 H 11.140722 10.255921 12.380703 11.587597 12.590596 41 H 11.208393 9.504674 12.145441 10.585492 11.866437 42 H 9.152786 8.599616 10.284874 9.794216 10.582168 43 H 2.913954 4.322644 4.250370 5.322036 5.296144 44 H 9.590772 8.255437 10.319911 9.086191 10.091747 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387790 3.255222 0.000000 34 H 10.014064 2.600320 1.779291 0.000000 35 H 8.253188 3.058780 4.263555 4.742530 0.000000 36 H 9.983763 2.497023 4.715380 4.521860 1.776177 37 H 9.030405 2.473890 4.856456 4.871169 1.774211 38 H 8.739455 4.031682 2.596254 3.461022 3.486427 39 H 10.539920 4.317405 4.524857 4.582933 3.537710 40 H 13.949321 4.492494 6.144177 4.647854 6.435108 41 H 13.012469 5.803943 6.595761 6.117197 5.550278 42 H 11.860731 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653314 5.377853 5.923694 44 H 11.080798 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852215 7.031700 6.730768 46 H 4.595074 5.568997 4.604098 6.095482 3.760318 47 H 2.674790 8.952425 7.677642 9.100723 8.212690 48 H 2.674673 8.044441 6.794758 8.420515 6.039845 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817238 0.000000 39 H 3.164103 4.705044 2.406569 0.000000 40 H 4.929323 6.131864 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394256 7.166108 4.506688 5.344252 4.655060 43 H 6.816027 5.599307 6.650625 8.332466 9.349284 44 H 7.244551 8.325997 3.662061 4.639128 7.108610 45 H 8.028979 6.785783 7.414426 9.288269 11.167948 46 H 5.482081 4.845243 4.479084 6.044140 9.511456 47 H 9.751575 8.559798 8.797359 10.735285 13.276251 48 H 7.808021 7.138912 6.533481 8.108718 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473606 7.597075 0.000000 44 H 5.766178 4.166474 9.281392 0.000000 45 H 11.638128 9.138436 2.245581 10.004290 0.000000 46 H 8.497690 8.099067 4.796307 7.574048 4.297090 47 H 13.190333 11.064153 4.696867 11.209059 2.451696 48 H 10.539271 10.243593 6.345035 9.119314 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632466594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3234 559. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002917 -0.000001926 2 9 0.000000303 -0.000002225 -0.000000717 3 9 -0.000000084 0.000001194 -0.000000217 4 8 -0.000000198 0.000001326 0.000000563 5 7 0.000000008 -0.000001066 0.000002700 6 7 0.000000134 -0.000000153 -0.000001240 7 7 -0.000000194 0.000000315 0.000003406 8 7 -0.000000082 -0.000001166 0.000004826 9 7 -0.000000304 0.000002459 0.000000023 10 6 0.000000056 0.000000032 0.000000039 11 6 0.000000125 -0.000000370 -0.000001566 12 6 0.000000088 -0.000001338 0.000001217 13 6 0.000000004 0.000000345 0.000000016 14 6 0.000000036 0.000000998 -0.000002659 15 6 0.000000210 -0.000000987 -0.000001530 16 6 0.000000064 -0.000000822 -0.000000351 17 6 -0.000000269 0.000001786 0.000000226 18 6 0.000000211 -0.000001055 -0.000001364 19 6 0.000000078 -0.000000543 -0.000000511 20 6 -0.000000262 0.000002085 0.000000252 21 6 -0.000000097 -0.000001687 0.000003554 22 6 0.000000390 -0.000002572 -0.000001729 23 6 -0.000000111 0.000000915 -0.000000168 24 6 0.000000115 -0.000000335 -0.000001025 25 6 -0.000000349 0.000000152 0.000004827 26 6 0.000000143 -0.000001162 -0.000001168 27 6 -0.000000158 0.000001212 -0.000000632 28 6 0.000000049 -0.000000500 -0.000000694 29 6 -0.000000334 0.000001958 -0.000000499 30 6 -0.000000137 0.000001115 -0.000000475 31 6 0.000000026 0.000001919 -0.000000324 32 1 0.000000248 -0.000001282 -0.000001991 33 1 0.000000097 -0.000001403 0.000001335 34 1 0.000000215 -0.000002389 0.000000815 35 1 -0.000000094 0.000001936 -0.000002257 36 1 -0.000000018 0.000001442 -0.000002708 37 1 0.000000135 0.000000686 -0.000003813 38 1 -0.000000272 0.000001414 0.000001700 39 1 -0.000000327 0.000002686 0.000000597 40 1 0.000000220 -0.000001462 -0.000000796 41 1 -0.000000390 0.000003223 0.000000489 42 1 0.000000167 -0.000002919 0.000003151 43 1 0.000000494 -0.000003482 -0.000001847 44 1 -0.000000428 0.000001011 0.000005641 45 1 0.000000360 -0.000002357 -0.000001464 46 1 -0.000000163 0.000001883 -0.000000612 47 1 0.000000209 -0.000001087 -0.000000946 48 1 -0.000000342 0.000003185 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001528 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 0.000000028 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= -4.09D-11 DEPred=-2.47D-12 R= 1.66D+01 Trust test= 1.66D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.48490855D-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= 6.91406012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00710 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 -0.00001 -0.00001 3.14121 D5 -2.81114 -0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 0.00000 0.00001 0.00001 -0.92488 D31 1.24384 0.00000 0.00000 0.00001 0.00001 1.24385 D32 -2.99117 0.00000 0.00000 0.00001 0.00001 -2.99116 D33 -2.99539 0.00000 0.00000 0.00001 0.00001 -2.99539 D34 -0.82667 0.00000 0.00000 0.00001 0.00001 -0.82666 D35 1.22151 0.00000 0.00000 0.00001 0.00001 1.22151 D36 1.17174 0.00000 0.00000 0.00001 0.00001 1.17174 D37 -2.94272 0.00000 0.00000 0.00001 0.00001 -2.94271 D38 -0.89455 0.00000 0.00000 0.00001 0.00001 -0.89454 D39 1.16641 -0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04931 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91644 0.00000 0.00000 0.00002 0.00002 1.91646 D64 -1.25247 0.00000 0.00000 0.00002 0.00002 -1.25245 D65 -2.18635 0.00000 0.00000 0.00002 0.00002 -2.18633 D66 0.92792 0.00000 0.00000 0.00002 0.00002 0.92795 D67 -0.12143 0.00000 0.00000 0.00002 0.00002 -0.12140 D68 2.99285 0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12425 0.00000 0.00000 0.00004 0.00004 -3.12421 D90 0.01752 0.00000 0.00000 0.00004 0.00004 0.01756 D91 0.01572 0.00000 0.00000 0.00005 0.00005 0.01577 D92 -3.12569 0.00000 0.00000 0.00005 0.00005 -3.12564 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00001 0.00001 0.00124 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14053 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.944603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699215 2.560509 2 9 0 -3.564198 -1.141123 1.726124 3 9 0 -6.997831 -1.095852 -1.446810 4 8 0 -0.865137 0.299091 -1.248630 5 7 0 -2.138672 2.031014 0.744889 6 7 0 1.551828 -1.018687 0.226079 7 7 0 -1.836896 2.740390 -0.362845 8 7 0 -3.519339 3.728124 0.763285 9 7 0 8.662023 0.908812 -1.677651 10 6 0 -1.555349 -0.206460 -0.134784 11 6 0 -0.883257 -1.559379 0.254229 12 6 0 -1.436214 0.798078 1.034069 13 6 0 -3.029949 -0.451157 -0.476841 14 6 0 -0.800264 -2.502918 -0.946768 15 6 0 0.480486 -1.380404 0.864381 16 6 0 -3.962136 -0.902161 0.458146 17 6 0 -3.507680 -0.230952 -1.770222 18 6 0 2.651605 -0.963633 1.052158 19 6 0 -5.296488 -1.126405 0.164193 20 6 0 -4.838475 -0.441996 -2.116399 21 6 0 -3.143231 2.630372 1.400112 22 6 0 2.402605 -1.301832 2.359313 23 6 0 -5.711754 -0.886716 -1.136778 24 6 0 3.948688 -0.565170 0.487654 25 6 0 -2.694749 3.745796 -0.308738 26 6 0 5.110005 -0.509837 1.272885 27 6 0 4.036712 -0.229513 -0.871118 28 6 0 6.322520 -0.131808 0.722079 29 6 0 5.244353 0.150003 -1.433808 30 6 0 6.396689 0.200993 -0.638260 31 6 0 7.645458 0.591209 -1.211222 32 1 0 -1.524017 -2.012517 1.016874 33 1 0 -0.379396 1.029941 1.189478 34 1 0 -1.852693 0.390285 1.955058 35 1 0 -0.145849 -2.084470 -1.712890 36 1 0 -1.791233 -2.664037 -1.378797 37 1 0 -0.399250 -3.470735 -0.634983 38 1 0 -1.068408 1.252691 -1.303750 39 1 0 -2.801790 0.108806 -2.519681 40 1 0 -5.983363 -1.475453 0.925914 41 1 0 -5.196855 -0.267910 -3.124657 42 1 0 -3.555707 2.243203 2.321506 43 1 0 3.085090 -1.341530 3.196201 44 1 0 -2.716499 4.514506 -1.069132 45 1 0 5.073559 -0.764680 2.326784 46 1 0 3.139895 -0.270791 -1.478739 47 1 0 7.214250 -0.092825 1.338417 48 1 0 5.301320 0.407670 -2.486061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595135 4.267119 6.292462 0.000000 5 N 5.055924 3.613502 6.179988 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122983 4.815561 7 N 5.912213 4.734291 6.521272 2.772882 1.349577 8 N 7.136065 4.963732 6.344696 4.780257 2.187867 9 N 9.345861 12.855676 15.789332 9.556286 11.125783 10 C 3.848770 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078991 6.374928 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254753 9.968648 4.388117 5.657657 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937874 3.808894 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143825 5.124289 5.859814 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128794 5.189850 6.622862 25 C 7.053737 5.364568 6.576723 4.013808 2.088021 26 C 4.698072 8.708946 12.423359 6.535651 7.699223 27 C 4.973002 8.083968 11.083461 4.944700 6.771767 28 C 6.072588 9.988694 13.530160 7.465372 8.733275 29 C 6.289889 9.446838 12.305422 6.114114 7.924266 30 C 6.761257 10.325253 13.481422 7.288092 8.838239 31 C 8.185532 11.716883 14.742034 8.515688 10.081101 32 H 2.767223 2.329099 6.072286 3.303053 4.099014 33 H 3.256721 3.891589 7.434561 2.591227 2.072404 34 H 3.393049 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939821 6.928046 2.532642 5.191265 36 H 4.786744 3.886284 5.438060 3.107206 5.164713 37 H 3.830530 4.584628 7.059774 3.847753 5.932864 38 H 5.192029 4.597766 6.379199 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324307 3.846040 40 H 6.933697 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754445 5.441591 42 H 5.843726 3.436309 6.098993 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168666 6.683612 44 H 7.988083 6.365390 7.067430 4.607547 3.129264 45 H 4.428416 8.666795 12.651804 7.013080 7.895224 46 H 4.905286 7.481542 10.171294 4.051912 6.173013 47 H 6.770905 10.836243 14.517120 8.492520 9.609376 48 H 7.114108 9.936734 12.434217 6.290328 8.272108 6 7 8 9 10 6 N 0.000000 7 N 5.095188 0.000000 8 N 6.966889 2.252643 0.000000 9 N 7.608831 10.738282 12.739398 0.000000 10 C 3.231793 2.969041 4.488289 10.393218 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589133 2.425797 3.605261 10.456580 1.545803 13 C 4.669996 3.409156 4.386776 11.831892 1.533403 14 C 3.018419 5.376602 7.010245 10.085087 2.550136 15 C 1.298477 4.884392 6.488904 8.867918 2.553645 16 C 5.520076 4.296377 4.661407 12.930996 2.574527 17 C 5.495850 3.687968 4.700327 12.223310 2.546930 18 C 1.376571 5.989045 7.757357 6.861708 4.436283 19 C 6.849443 5.215233 5.204193 14.225840 3.864169 20 C 6.830501 4.712962 5.236659 13.575000 3.842029 21 C 6.061152 2.196960 1.323656 12.320732 3.595120 22 C 2.314018 6.459340 7.932035 7.769450 4.804764 23 C 7.391511 5.363711 5.451024 14.495584 4.329254 24 C 2.453373 6.717370 8.618572 5.392281 5.550724 25 C 6.404666 1.322755 1.352588 11.785528 4.116895 26 C 3.743709 7.842132 9.627336 4.830638 6.819129 27 C 2.828654 6.601359 8.684934 4.831126 5.640379 28 C 4.877712 8.717950 10.571801 3.509255 7.924684 29 C 4.213763 7.615849 9.717637 3.509376 6.931846 30 C 5.070245 8.620691 10.617561 2.590961 7.978372 31 C 6.464512 9.759803 11.763996 1.162684 9.297841 32 H 3.327744 4.958996 6.082810 10.933894 2.142228 33 H 2.975675 2.731236 4.161860 9.485904 2.159913 34 H 4.070054 3.300896 3.916529 11.136638 2.193617 35 H 2.788835 5.287867 7.162271 9.302666 2.829140 36 H 4.056953 5.499280 6.959496 11.051024 2.764579 37 H 3.249719 6.381141 7.969547 10.118017 3.498893 38 H 3.790141 1.920709 4.050613 9.743682 1.932024 39 H 5.269196 3.536693 4.938846 11.522501 2.709380 40 H 7.581392 6.052059 5.759781 15.064880 4.726809 41 H 7.572042 5.288364 5.822236 13.983812 4.712078 42 H 6.412305 3.226026 2.152757 12.924658 4.004453 43 H 3.358086 7.318116 8.674039 7.740843 5.823875 44 H 7.107208 2.102387 2.149581 11.951657 4.950636 45 H 4.108536 8.202073 9.821798 5.631443 7.093190 46 H 2.446979 5.922911 8.084763 5.650215 4.884227 47 H 5.844445 9.635592 11.407908 3.492276 8.893205 48 H 4.842405 7.804086 9.969338 3.492706 7.274585 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486718 17 C 3.570814 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111302 5.431819 22 C 3.910830 4.571916 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581593 7.045894 5.325879 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679870 8.326094 6.620462 4.728341 27 C 5.219296 5.885456 7.081121 5.345132 4.121073 28 C 7.360711 7.820484 9.434409 7.690336 5.975667 29 C 6.581722 7.151251 8.351123 6.619109 5.506200 30 C 7.542749 8.031660 9.450548 7.694313 6.305569 31 C 8.916925 9.357397 10.751286 8.998543 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125483 35 H 2.165421 4.185679 3.537451 1.091009 2.744144 36 H 2.170591 4.234880 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718733 38 H 3.220142 2.409845 2.726632 3.782055 3.746071 39 H 3.762737 3.868984 2.130448 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920044 6.387468 5.616458 43 H 4.944737 5.449304 7.188720 5.797326 3.496120 44 H 6.481060 4.458074 5.010676 7.275382 6.979194 45 H 6.356940 6.818391 8.580527 6.945460 4.859429 46 H 4.566113 5.328926 6.253263 4.559631 3.714014 47 H 8.300353 8.701543 10.409955 8.675428 6.872128 48 H 7.044677 7.611708 8.613048 6.933274 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286142 6.827743 4.503042 4.967811 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797893 1.469647 9.267842 9.165724 25 C 4.878308 4.314084 7.253569 5.543560 5.039921 26 C 9.117098 9.143456 2.509658 10.483533 10.510191 27 C 8.136398 7.597779 2.481219 9.433181 8.964643 28 C 10.316843 10.141707 3.778426 11.674837 11.520460 29 C 9.457589 8.766778 3.760659 10.737419 10.123232 30 C 10.474938 9.978199 4.270776 11.795606 11.350209 31 C 11.821725 11.197362 5.699034 13.127678 12.559277 32 H 2.736694 3.857045 4.305487 3.967846 4.823854 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891524 4.123424 4.789261 4.167405 5.117064 35 H 4.547010 3.839365 4.089928 5.565107 4.988114 36 H 3.345353 3.003216 5.342258 4.126977 3.842812 37 H 4.526219 4.631123 4.294149 5.487942 5.574457 38 H 4.015138 2.892896 4.929593 5.068690 4.212573 39 H 3.352001 1.084161 6.606639 3.866839 2.148046 40 H 2.152400 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678398 4.781839 7.101110 4.363322 5.343294 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764068 4.861777 7.957790 6.324343 5.492401 45 H 9.227919 9.524074 2.744105 10.599317 10.867125 46 H 7.388436 6.654081 2.669063 8.637352 8.005642 47 H 11.240173 11.164340 4.653813 12.608158 12.542960 48 H 9.807938 8.861081 4.628224 11.031354 10.182045 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831947 2.536957 9.801343 0.000000 25 C 2.089372 7.653761 5.590004 7.959518 0.000000 26 C 8.831366 3.022846 11.093196 1.402964 9.029183 27 C 8.055372 3.775693 9.774206 1.402382 7.837852 28 C 9.883816 4.406272 12.200369 2.424425 9.869627 29 C 9.194287 4.956927 11.009056 2.425332 8.787767 30 C 10.053205 5.215040 12.167417 2.801321 9.763629 31 C 11.285967 6.619655 13.438933 4.229598 10.848307 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200708 3.813818 6.125282 4.665753 3.870579 34 H 2.644134 4.597200 5.107106 6.059884 4.134403 35 H 6.395688 4.867235 5.722397 4.890389 6.516176 36 H 6.130334 5.780774 4.311373 6.390272 6.561047 37 H 6.992464 4.639002 5.928883 5.348569 7.579847 38 H 3.676107 5.656107 5.115233 5.628943 3.138568 39 H 4.673291 7.271878 3.372147 7.420732 4.257631 40 H 5.014879 8.509361 2.162193 9.983302 6.292916 41 H 5.752472 9.428399 2.144692 9.837587 5.504523 42 H 1.081204 6.933267 5.138546 8.219849 3.149161 43 H 7.602232 1.080621 9.816620 2.946992 8.460025 44 H 3.135160 8.472854 6.176514 8.523580 1.081474 45 H 8.938721 2.724626 11.328466 2.165072 9.361462 46 H 7.495479 4.041941 8.879639 2.146510 7.179481 47 H 10.709670 5.065161 13.184780 3.407462 10.753436 48 H 9.557887 5.899373 11.170668 3.408667 8.934257 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701877 5.033318 6.817903 6.267574 7.067045 34 H 7.053705 6.561746 8.284138 7.868305 8.649477 35 H 6.246465 4.652232 7.182044 5.841664 7.013057 36 H 7.700590 6.336371 8.755504 7.577686 8.706254 37 H 6.539019 5.499004 7.627073 6.752638 7.724402 38 H 6.922307 5.333512 7.787595 6.409664 7.568132 39 H 8.795612 7.042538 9.686069 8.119190 9.389370 40 H 11.140719 10.255905 12.380698 11.587580 12.590584 41 H 11.208402 9.504666 12.145448 10.585483 11.866436 42 H 9.152782 8.599535 10.284854 9.794127 10.582109 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590790 8.255349 10.319910 9.086091 10.091692 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387737 3.255226 0.000000 34 H 10.014019 2.600322 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742528 0.000000 36 H 9.983779 2.497023 4.715379 4.521864 1.776177 37 H 9.030435 2.473890 4.856453 4.871169 1.774211 38 H 8.739426 4.031682 2.596255 3.461022 3.486425 39 H 10.539913 4.317399 4.524858 4.582936 3.537711 40 H 13.949308 4.492492 6.144177 4.647854 6.435119 41 H 13.012467 5.803936 6.595762 6.117200 5.550283 42 H 11.860663 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142329 4.653329 5.377855 5.923689 44 H 11.080731 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841123 5.852251 7.031720 6.730752 46 H 4.595074 5.569000 4.603987 6.095401 3.760368 47 H 2.674790 8.952425 7.677646 9.100720 8.212683 48 H 2.674674 8.044444 6.794656 8.420437 6.039885 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705039 2.406570 0.000000 40 H 4.929338 6.131873 6.047392 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394265 7.166110 4.506689 5.344261 4.655061 43 H 6.816022 5.599295 6.650645 8.332474 9.349276 44 H 7.244550 8.325996 3.662061 4.639134 7.108602 45 H 8.028964 6.785752 7.414466 9.288289 11.167952 46 H 5.482119 4.845318 4.478998 6.044111 9.511435 47 H 9.751569 8.559787 8.797378 10.735298 13.276249 48 H 7.808056 7.138979 6.533403 8.108690 11.938668 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473610 7.597078 0.000000 44 H 5.766182 4.166474 9.281414 0.000000 45 H 11.638143 9.138469 2.245585 10.004352 0.000000 46 H 8.497673 8.098957 4.796305 7.573916 4.297090 47 H 13.190345 11.064152 4.696870 11.209084 2.451697 48 H 10.539255 10.243477 6.345035 9.119168 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639185840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000002835 -0.000001977 2 9 0.000000293 -0.000002231 -0.000000752 3 9 -0.000000222 0.000001168 -0.000000251 4 8 -0.000000118 0.000001405 0.000000569 5 7 -0.000000242 -0.000000855 0.000002840 6 7 -0.000000049 -0.000000196 -0.000001309 7 7 -0.000000267 0.000000132 0.000003700 8 7 -0.000000256 -0.000001091 0.000005001 9 7 -0.000000383 0.000002405 0.000000058 10 6 -0.000000226 -0.000000010 0.000000221 11 6 0.000000145 -0.000000313 -0.000001576 12 6 0.000000088 -0.000001231 0.000001198 13 6 -0.000000176 0.000000281 -0.000000154 14 6 0.000000035 0.000001052 -0.000002668 15 6 0.000000219 -0.000001063 -0.000001528 16 6 0.000000240 -0.000000737 -0.000000589 17 6 -0.000000046 0.000001767 0.000000574 18 6 0.000000160 -0.000001041 -0.000001352 19 6 0.000000154 -0.000000567 -0.000000376 20 6 -0.000000220 0.000002118 0.000000177 21 6 0.000000305 -0.000002201 0.000003458 22 6 0.000000420 -0.000002609 -0.000001601 23 6 -0.000000106 0.000000906 -0.000000131 24 6 0.000000086 -0.000000289 -0.000001132 25 6 -0.000000177 0.000000272 0.000004482 26 6 0.000000249 -0.000001144 -0.000001056 27 6 -0.000000006 0.000001283 -0.000000814 28 6 0.000000175 -0.000000361 -0.000001019 29 6 -0.000000181 0.000001908 -0.000000315 30 6 -0.000000189 0.000001079 -0.000000479 31 6 -0.000000125 0.000001906 -0.000000250 32 1 0.000000304 -0.000001271 -0.000002020 33 1 0.000000056 -0.000001416 0.000001360 34 1 0.000000276 -0.000002346 0.000000737 35 1 -0.000000108 0.000001909 -0.000002258 36 1 0.000000004 0.000001449 -0.000002707 37 1 0.000000130 0.000000673 -0.000003822 38 1 -0.000000214 0.000001379 0.000001656 39 1 -0.000000394 0.000002677 0.000000613 40 1 0.000000184 -0.000001481 -0.000000806 41 1 -0.000000429 0.000003231 0.000000451 42 1 0.000000159 -0.000002848 0.000003069 43 1 0.000000546 -0.000003493 -0.000001788 44 1 -0.000000450 0.000001089 0.000005611 45 1 0.000000339 -0.000002358 -0.000001390 46 1 -0.000000199 0.000001843 -0.000000622 47 1 0.000000167 -0.000001082 -0.000000924 48 1 -0.000000365 0.000003139 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001529 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 0.000000057 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.18D-11 DEPred=-5.94D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.88009772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20003 0.79997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98260 0.00000 -0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 -0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A54 1.92677 0.00000 -0.00000 0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 -0.00000 0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 0.00000 -0.00000 1.92231 A58 2.10615 0.00000 -0.00000 0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06894 0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 0.00000 2.08571 A65 2.07247 -0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 -0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.758324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699194 2.560507 2 9 0 -3.564199 -1.141143 1.726115 3 9 0 -6.997827 -1.095856 -1.446826 4 8 0 -0.865137 0.299108 -1.248620 5 7 0 -2.138686 2.031011 0.744907 6 7 0 1.551831 -1.018684 0.226073 7 7 0 -1.836908 2.740397 -0.362820 8 7 0 -3.519358 3.728117 0.763312 9 7 0 8.662039 0.908770 -1.677661 10 6 0 -1.555351 -0.206454 -0.134780 11 6 0 -0.883254 -1.559373 0.254225 12 6 0 -1.436223 0.798076 1.034081 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800259 -2.502904 -0.946779 15 6 0 0.480489 -1.380396 0.864376 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507679 -0.230939 -1.770222 18 6 0 2.651607 -0.963624 1.052154 19 6 0 -5.296487 -1.126418 0.164181 20 6 0 -4.838472 -0.441985 -2.116404 21 6 0 -3.143249 2.630361 1.400132 22 6 0 2.402605 -1.301814 2.359311 23 6 0 -5.711752 -0.886717 -1.136789 24 6 0 3.948692 -0.565169 0.487649 25 6 0 -2.694765 3.745800 -0.308708 26 6 0 5.109999 -0.509788 1.272893 27 6 0 4.036730 -0.229569 -0.871136 28 6 0 6.322516 -0.131770 0.722085 29 6 0 5.244374 0.149935 -1.433827 30 6 0 6.396699 0.200972 -0.638268 31 6 0 7.645470 0.591177 -1.211231 32 1 0 -1.524012 -2.012518 1.016866 33 1 0 -0.379407 1.029942 1.189495 34 1 0 -1.852704 0.390275 1.955065 35 1 0 -0.145845 -2.084449 -1.712898 36 1 0 -1.791227 -2.664023 -1.378809 37 1 0 -0.399241 -3.470721 -0.635000 38 1 0 -1.068411 1.252708 -1.303733 39 1 0 -2.801789 0.108829 -2.519677 40 1 0 -5.983362 -1.475475 0.925897 41 1 0 -5.196851 -0.267891 -3.124661 42 1 0 -3.555726 2.243184 2.321521 43 1 0 3.085089 -1.341509 3.196199 44 1 0 -2.716516 4.514516 -1.069096 45 1 0 5.073541 -0.764582 2.326803 46 1 0 3.139920 -0.270883 -1.478767 47 1 0 7.214238 -0.092749 1.338433 48 1 0 5.301351 0.407557 -2.486091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055908 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122985 4.815573 7 N 5.912196 4.734294 6.521272 2.772882 1.349577 8 N 7.136048 4.963737 6.344696 4.780257 2.187867 9 N 9.345860 12.855688 15.789338 9.556299 11.125821 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417631 2.906574 14 C 3.918417 4.078985 6.374926 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968648 4.388114 5.657662 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937858 3.808898 6.070225 4.200050 1.340778 22 C 1.710429 6.002458 10.143826 5.124281 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128796 5.189852 6.622877 25 C 7.053719 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708945 12.423356 6.535640 7.699211 27 C 4.973003 8.083984 11.083470 4.944724 6.771822 28 C 6.072587 9.988696 13.530158 7.465367 8.733275 29 C 6.289889 9.446855 12.305431 6.114138 7.924323 30 C 6.761257 10.325264 13.481426 7.288102 8.838269 31 C 8.185532 11.716895 14.742040 8.515700 10.081136 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256702 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939816 6.928042 2.532644 5.191266 36 H 4.786750 3.886276 5.438056 3.107208 5.164712 37 H 3.830543 4.584622 7.059771 3.847753 5.932864 38 H 5.192015 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843712 3.436314 6.098991 4.874896 2.130430 43 H 2.445228 6.812806 11.103298 6.168657 6.683603 44 H 7.988065 6.365395 7.067431 4.607548 3.129264 45 H 4.428414 8.666786 12.651795 7.013058 7.895185 46 H 4.905288 7.481566 10.171308 4.051956 6.173097 47 H 6.770904 10.836241 14.517116 8.492508 9.609360 48 H 7.114109 9.936757 12.434231 6.290364 8.272188 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738322 12.739446 0.000000 10 C 3.231798 2.969042 4.488289 10.393232 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589145 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409156 4.386777 11.831903 1.533403 14 C 3.018414 5.376603 7.010245 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296378 4.661410 12.931007 2.574527 17 C 5.495851 3.687966 4.700325 12.223319 2.546930 18 C 1.376571 5.989048 7.757363 6.861708 4.436284 19 C 6.849445 5.215234 5.204195 14.225849 3.864169 20 C 6.830502 4.712961 5.236657 13.575007 3.842030 21 C 6.061165 2.196960 1.323656 12.320775 3.595120 22 C 2.314019 6.459330 7.932027 7.769449 4.804760 23 C 7.391512 5.363711 5.451024 14.495591 4.329254 24 C 2.453373 6.717384 8.618589 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785574 4.116895 26 C 3.743710 7.842116 9.627321 4.830638 6.819124 27 C 2.828655 6.601417 8.684996 4.831126 5.640401 28 C 4.877713 8.717946 10.571799 3.509255 7.924683 29 C 4.213764 7.615911 9.717706 3.509376 6.931868 30 C 5.070246 8.620722 10.617597 2.590961 7.978384 31 C 6.464513 9.759839 11.764039 1.162684 9.297854 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975690 2.731236 4.161859 9.485937 2.159913 34 H 4.070066 3.300896 3.916529 11.136667 2.193617 35 H 2.788830 5.287869 7.162272 9.302656 2.829140 36 H 4.056948 5.499280 6.959495 11.051015 2.764578 37 H 3.249711 6.381141 7.969547 10.117998 3.498893 38 H 3.790145 1.920709 4.050613 9.743704 1.932024 39 H 5.269197 3.536690 4.938843 11.522510 2.709380 40 H 7.581395 6.052061 5.759784 15.064889 4.726809 41 H 7.572042 5.288362 5.822232 13.983817 4.712078 42 H 6.412318 3.226026 2.152757 12.924701 4.004453 43 H 3.358086 7.318104 8.674028 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951705 4.950637 45 H 4.108536 8.202028 9.821749 5.631443 7.093174 46 H 2.446980 5.923003 8.084857 5.650215 4.884263 47 H 5.844445 9.635571 11.407886 3.492276 8.893198 48 H 4.842406 7.804177 9.969436 3.492706 7.274616 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581607 7.045898 5.325874 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620468 4.728341 27 C 5.219296 5.885500 7.081138 5.345113 4.121075 28 C 7.360711 7.820486 9.434408 7.690339 5.975668 29 C 6.581723 7.151296 8.351140 6.619090 5.506202 30 C 7.542750 8.031684 9.450557 7.694305 6.305570 31 C 8.916926 9.357424 10.751296 8.998534 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746068 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818362 8.580514 6.945475 4.859429 46 H 4.566114 5.328993 6.253290 4.559598 3.714016 47 H 8.300353 8.701533 10.409949 8.675436 6.872128 48 H 7.044678 7.611769 8.613073 6.933247 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286139 6.827750 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797895 1.469648 9.267846 9.165726 25 C 4.878311 4.314083 7.253573 5.543563 5.039920 26 C 9.117095 9.143450 2.509658 10.483531 10.510186 27 C 8.136413 7.597793 2.481219 9.433194 8.964654 28 C 10.316844 10.141704 3.778426 11.674837 11.520457 29 C 9.457605 8.766792 3.760660 10.737432 10.123244 30 C 10.474946 9.978205 4.270776 11.795613 11.350214 31 C 11.821735 11.197369 5.699034 13.127686 12.559283 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891524 4.123422 4.789270 4.167405 5.117063 35 H 4.547006 3.839364 4.089927 5.565102 4.988112 36 H 3.345347 3.003216 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781836 7.101119 4.363322 5.343291 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957793 6.324346 5.492400 45 H 9.227909 9.524060 2.744105 10.599308 10.867114 46 H 7.388459 6.654105 2.669064 8.637371 8.005661 47 H 11.240169 11.164332 4.653813 12.608154 12.542953 48 H 9.807960 8.861103 4.628225 11.031373 10.182063 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831964 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590004 7.959533 0.000000 26 C 8.831354 3.022845 11.093193 1.402964 9.029165 27 C 8.055429 3.775694 9.774216 1.402382 7.837914 28 C 9.883816 4.406270 12.200368 2.424425 9.869623 29 C 9.194348 4.956927 11.009067 2.425332 8.787836 30 C 10.053239 5.215039 12.167423 2.801321 9.763664 31 C 11.286007 6.619654 13.438939 4.229598 10.848348 32 H 4.932053 4.210175 4.841779 5.685542 6.023790 33 H 3.200707 3.813810 6.125282 4.665770 3.870579 34 H 2.644133 4.597198 5.107105 6.059900 4.134403 35 H 6.395688 4.867238 5.722393 4.890384 6.516176 36 H 6.130333 5.780777 4.311369 6.390269 6.561047 37 H 6.992463 4.639009 5.928881 5.348561 7.579847 38 H 3.676107 5.656097 5.115234 5.628948 3.138568 39 H 4.673288 7.271874 3.372147 7.420733 4.257628 40 H 5.014881 8.509364 2.162193 9.983307 6.292920 41 H 5.752468 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933263 5.138545 8.219868 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472843 6.176516 8.523594 1.081474 45 H 8.938679 2.724624 11.328456 2.165072 9.361412 46 H 7.495564 4.041942 8.879656 2.146511 7.179577 47 H 10.709653 5.065159 13.184775 3.407462 10.753412 48 H 9.557973 5.899373 11.170685 3.408667 8.934357 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389081 33 H 5.701868 5.033372 6.817905 6.267627 7.067073 34 H 7.053702 6.561787 8.284142 7.868346 8.649501 35 H 6.246471 4.652212 7.182047 5.841644 7.013049 36 H 7.700596 6.336354 8.755507 7.577669 8.706247 37 H 6.539030 5.498970 7.627077 6.752605 7.724387 38 H 6.922294 5.333549 7.787589 6.409703 7.568148 39 H 8.795604 7.042552 9.686065 8.119205 9.389375 40 H 11.140718 10.255917 12.380699 11.587592 12.590591 41 H 11.208396 9.504675 12.145444 10.585493 11.866439 42 H 9.152773 8.599590 10.284856 9.794186 10.582143 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590770 8.255413 10.319903 9.086163 10.091727 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387769 3.255224 0.000000 34 H 10.014046 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742529 0.000000 36 H 9.983770 2.497023 4.715379 4.521862 1.776177 37 H 9.030418 2.473889 4.856454 4.871169 1.774211 38 H 8.739446 4.031682 2.596255 3.461022 3.486426 39 H 10.539920 4.317402 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647854 6.435114 41 H 13.012472 5.803940 6.595762 6.117198 5.550281 42 H 11.860702 4.892953 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377852 5.923693 44 H 11.080774 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852216 7.031696 6.730767 46 H 4.595074 5.568998 4.604067 6.095460 3.760331 47 H 2.674790 8.952425 7.677634 9.100713 8.212691 48 H 2.674674 8.044442 6.794727 8.420491 6.039856 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655063 43 H 6.816026 5.599303 6.650633 8.332470 9.349279 44 H 7.244550 8.325997 3.662062 4.639131 7.108606 45 H 8.028977 6.785780 7.414434 9.288274 11.167945 46 H 5.482091 4.845263 4.479065 6.044136 9.511452 47 H 9.751577 8.559801 8.797362 10.735289 13.276247 48 H 7.808031 7.138931 6.533462 8.108714 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473608 7.597072 0.000000 44 H 5.766180 4.166474 9.281400 0.000000 45 H 11.638131 9.138431 2.245581 10.004298 0.000000 46 H 8.497689 8.099037 4.796306 7.574016 4.297090 47 H 13.190337 11.064138 4.696867 11.209056 2.451696 48 H 10.539271 10.243558 6.345035 9.119275 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634641922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2037 85. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000443 -0.000002904 -0.000001958 2 9 0.000000284 -0.000002219 -0.000000784 3 9 -0.000000132 0.000001185 -0.000000229 4 8 -0.000000182 0.000001380 0.000000561 5 7 0.000000088 -0.000001012 0.000002566 6 7 0.000000067 -0.000000191 -0.000001258 7 7 -0.000000318 0.000000267 0.000003589 8 7 -0.000000171 -0.000000998 0.000004754 9 7 -0.000000269 0.000002466 0.000000006 10 6 -0.000000001 0.000000056 0.000000068 11 6 0.000000163 -0.000000375 -0.000001535 12 6 0.000000057 -0.000001255 0.000001220 13 6 -0.000000045 0.000000323 -0.000000005 14 6 0.000000032 0.000001014 -0.000002652 15 6 0.000000174 -0.000000979 -0.000001535 16 6 0.000000135 -0.000000819 -0.000000321 17 6 -0.000000234 0.000001782 0.000000283 18 6 0.000000238 -0.000001049 -0.000001319 19 6 0.000000095 -0.000000546 -0.000000483 20 6 -0.000000263 0.000002089 0.000000237 21 6 0.000000027 -0.000001887 0.000003560 22 6 0.000000407 -0.000002560 -0.000001728 23 6 -0.000000087 0.000000923 -0.000000182 24 6 0.000000114 -0.000000333 -0.000001020 25 6 -0.000000242 0.000000087 0.000004778 26 6 0.000000173 -0.000001156 -0.000001193 27 6 -0.000000112 0.000001238 -0.000000650 28 6 0.000000076 -0.000000462 -0.000000855 29 6 -0.000000205 0.000001977 -0.000000428 30 6 -0.000000081 0.000001117 -0.000000478 31 6 -0.000000224 0.000001851 -0.000000214 32 1 0.000000254 -0.000001286 -0.000002000 33 1 0.000000081 -0.000001418 0.000001338 34 1 0.000000225 -0.000002388 0.000000807 35 1 -0.000000092 0.000001934 -0.000002266 36 1 -0.000000021 0.000001444 -0.000002712 37 1 0.000000135 0.000000679 -0.000003815 38 1 -0.000000248 0.000001382 0.000001684 39 1 -0.000000336 0.000002684 0.000000603 40 1 0.000000207 -0.000001466 -0.000000794 41 1 -0.000000394 0.000003222 0.000000491 42 1 0.000000126 -0.000002927 0.000003205 43 1 0.000000497 -0.000003489 -0.000001834 44 1 -0.000000441 0.000001028 0.000005648 45 1 0.000000358 -0.000002372 -0.000001443 46 1 -0.000000186 0.000001886 -0.000000623 47 1 0.000000179 -0.000001101 -0.000000959 48 1 -0.000000354 0.000003181 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000024 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= 1.09D-11 DEPred=-2.76D-11 R=-3.96D-01 Trust test=-3.96D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.00990123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65910 0.34090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 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3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.235810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699191 2.560511 2 9 0 -3.564200 -1.141142 1.726115 3 9 0 -6.997825 -1.095859 -1.446829 4 8 0 -0.865136 0.299106 -1.248618 5 7 0 -2.138686 2.031012 0.744905 6 7 0 1.551831 -1.018684 0.226076 7 7 0 -1.836906 2.740397 -0.362823 8 7 0 -3.519359 3.728117 0.763304 9 7 0 8.662035 0.908772 -1.677665 10 6 0 -1.555351 -0.206454 -0.134778 11 6 0 -0.883254 -1.559372 0.254229 12 6 0 -1.436224 0.798078 1.034081 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800259 -2.502906 -0.946773 15 6 0 0.480489 -1.380395 0.864380 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507677 -0.230941 -1.770222 18 6 0 2.651607 -0.963624 1.052157 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838470 -0.441988 -2.116406 21 6 0 -3.143251 2.630363 1.400126 22 6 0 2.402606 -1.301811 2.359314 23 6 0 -5.711750 -0.886719 -1.136791 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694763 3.745800 -0.308714 26 6 0 5.110003 -0.509805 1.272889 27 6 0 4.036724 -0.229552 -0.871131 28 6 0 6.322520 -0.131786 0.722080 29 6 0 5.244368 0.149953 -1.433824 30 6 0 6.396697 0.200974 -0.638269 31 6 0 7.645468 0.591179 -1.211234 32 1 0 -1.524012 -2.012516 1.016871 33 1 0 -0.379408 1.029943 1.189497 34 1 0 -1.852707 0.390278 1.955065 35 1 0 -0.145845 -2.084453 -1.712893 36 1 0 -1.791227 -2.664026 -1.378802 37 1 0 -0.399242 -3.470723 -0.634992 38 1 0 -1.068409 1.252706 -1.303733 39 1 0 -2.801786 0.108826 -2.519677 40 1 0 -5.983362 -1.475476 0.925895 41 1 0 -5.196847 -0.267895 -3.124663 42 1 0 -3.555730 2.243187 2.321515 43 1 0 3.085090 -1.341504 3.196202 44 1 0 -2.716512 4.514515 -1.069103 45 1 0 5.073549 -0.764614 2.326795 46 1 0 3.139912 -0.270853 -1.478758 47 1 0 7.214244 -0.092779 1.338423 48 1 0 5.301341 0.407589 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055909 3.613506 6.179988 2.931819 0.000000 6 N 2.560020 5.332813 8.712129 3.122983 4.815573 7 N 5.912195 4.734295 6.521274 2.772881 1.349577 8 N 7.136050 4.963739 6.344695 4.780256 2.187867 9 N 9.345860 12.855688 15.789334 9.556295 11.125819 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653917 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369500 4.135282 2.417632 2.906574 14 C 3.918417 4.078984 6.374924 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657663 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070224 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124280 5.859809 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128795 5.189850 6.622877 25 C 7.053720 5.364574 6.576725 4.013808 2.088021 26 C 4.698071 8.708950 12.423358 6.535642 7.699221 27 C 4.973003 8.083981 11.083465 4.944715 6.771810 28 C 6.072588 9.988700 13.530158 7.465368 8.733282 29 C 6.289889 9.446852 12.305426 6.114130 7.924312 30 C 6.761257 10.325264 13.481423 7.288098 8.838268 31 C 8.185532 11.716894 14.742036 8.515696 10.081134 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393039 2.308003 6.344583 3.353684 2.058709 35 H 4.383501 4.939815 6.928040 2.532644 5.191265 36 H 4.786750 3.886274 5.438054 3.107209 5.164711 37 H 3.830543 4.584620 7.059770 3.847753 5.932864 38 H 5.192014 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846036 40 H 6.933700 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436314 6.098988 4.874895 2.130430 43 H 2.445228 6.812809 11.103299 6.168656 6.683604 44 H 7.988065 6.365397 7.067434 4.607547 3.129264 45 H 4.428415 8.666794 12.651800 7.013064 7.895204 46 H 4.905287 7.481560 10.171301 4.051941 6.173075 47 H 6.770904 10.836247 14.517118 8.492511 9.609373 48 H 7.114108 9.936751 12.434223 6.290352 8.272170 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738316 12.739443 0.000000 10 C 3.231798 2.969042 4.488288 10.393229 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589146 2.425797 3.605261 10.456609 1.545803 13 C 4.669999 3.409158 4.386776 11.831900 1.533403 14 C 3.018413 5.376603 7.010244 10.085076 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520078 4.296380 4.661410 12.931005 2.574526 17 C 5.495850 3.687967 4.700323 12.223314 2.546930 18 C 1.376571 5.989047 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204195 14.225847 3.864169 20 C 6.830501 4.712962 5.236655 13.575002 3.842030 21 C 6.061165 2.196960 1.323656 12.320773 3.595119 22 C 2.314019 6.459329 7.932030 7.769449 4.804761 23 C 7.391511 5.363713 5.451024 14.495587 4.329254 24 C 2.453373 6.717382 8.618589 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785568 4.116895 26 C 3.743709 7.842124 9.627334 4.830638 6.819127 27 C 2.828655 6.601402 8.684982 4.831126 5.640395 28 C 4.877712 8.717952 10.571809 3.509255 7.924685 29 C 4.213764 7.615897 9.717692 3.509376 6.931863 30 C 5.070245 8.620717 10.617595 2.590961 7.978382 31 C 6.464513 9.759834 11.764036 1.162684 9.297852 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975691 2.731235 4.161859 9.485937 2.159913 34 H 4.070068 3.300896 3.916529 11.136667 2.193617 35 H 2.788829 5.287868 7.162271 9.302655 2.829140 36 H 4.056948 5.499281 6.959494 11.051014 2.764578 37 H 3.249711 6.381141 7.969546 10.117998 3.498893 38 H 3.790143 1.920709 4.050612 9.743698 1.932024 39 H 5.269196 3.536690 4.938840 11.522504 2.709380 40 H 7.581395 6.052064 5.759785 15.064887 4.726809 41 H 7.572041 5.288363 5.822230 13.983811 4.712078 42 H 6.412320 3.226026 2.152757 12.924701 4.004452 43 H 3.358086 7.318102 8.674031 7.740842 5.823870 44 H 7.107217 2.102387 2.149581 11.951697 4.950637 45 H 4.108536 8.202045 9.821772 5.631443 7.093180 46 H 2.446980 5.922977 8.084831 5.650215 4.884252 47 H 5.844445 9.635583 11.407903 3.492276 8.893203 48 H 4.842406 7.804153 9.969413 3.492706 7.274608 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396262 3.629050 4.916079 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581608 7.045897 5.325874 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679871 8.326092 6.620464 4.728341 27 C 5.219296 5.885492 7.081132 5.345116 4.121074 28 C 7.360711 7.820492 9.434409 7.690335 5.975667 29 C 6.581722 7.151288 8.351135 6.619093 5.506201 30 C 7.542749 8.031684 9.450554 7.694304 6.305570 31 C 8.916925 9.357423 10.751293 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818377 8.580520 6.945468 4.859429 46 H 4.566113 5.328977 6.253280 4.559606 3.714015 47 H 8.300353 8.701543 10.409952 8.675430 6.872128 48 H 7.044677 7.611756 8.613064 6.933252 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286137 6.827752 4.503042 4.967806 22 C 6.654632 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469648 9.267846 9.165724 25 C 4.878312 4.314082 7.253572 5.543564 5.039920 26 C 9.117098 9.143451 2.509658 10.483533 10.510187 27 C 8.136409 7.597786 2.481219 9.433189 8.964648 28 C 10.316846 10.141704 3.778426 11.674838 11.520456 29 C 9.457600 8.766786 3.760660 10.737427 10.123237 30 C 10.474945 9.978201 4.270776 11.795611 11.350210 31 C 11.821733 11.197365 5.699034 13.127684 12.559278 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630458 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003216 5.342257 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015140 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101123 4.363321 5.343288 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764073 4.861776 7.957792 6.324349 5.492401 45 H 9.227915 9.524064 2.744105 10.599314 10.867117 46 H 7.388451 6.654095 2.669063 8.637363 8.005651 47 H 11.240174 11.164334 4.653813 12.608158 12.542955 48 H 9.807953 8.861093 4.628225 11.031366 10.182053 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040139 8.845215 0.000000 24 C 7.831966 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590005 7.959531 0.000000 26 C 8.831367 3.022846 11.093194 1.402964 9.029175 27 C 8.055418 3.775693 9.774211 1.402382 7.837898 28 C 9.883827 4.406271 12.200368 2.424425 9.869630 29 C 9.194338 4.956927 11.009062 2.425332 8.787820 30 C 10.053238 5.215040 12.167420 2.801321 9.763660 31 C 11.286006 6.619655 13.438936 4.229598 10.848343 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813811 6.125282 4.665772 3.870579 34 H 2.644133 4.597202 5.107105 6.059902 4.134403 35 H 6.395687 4.867237 5.722391 4.890383 6.516176 36 H 6.130331 5.780777 4.311367 6.390268 6.561047 37 H 6.992463 4.639008 5.928880 5.348560 7.579847 38 H 3.676106 5.656095 5.115235 5.628945 3.138568 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014881 8.509366 2.162193 9.983307 6.292922 41 H 5.752466 9.428397 2.144692 9.837584 5.504520 42 H 1.081204 6.933268 5.138542 8.219871 3.149161 43 H 7.602227 1.080621 9.816622 2.946992 8.460012 44 H 3.135160 8.472842 6.176518 8.523591 1.081474 45 H 8.938702 2.724624 11.328461 2.165072 9.361432 46 H 7.495542 4.041941 8.879648 2.146511 7.179550 47 H 10.709669 5.065160 13.184778 3.407462 10.753426 48 H 9.557954 5.899373 11.170676 3.408667 8.934331 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701878 5.033363 6.817913 6.267619 7.067074 34 H 7.053711 6.561781 8.284150 7.868341 8.649502 35 H 6.246466 4.652215 7.182043 5.841647 7.013048 36 H 7.700592 6.336357 8.755503 7.577671 8.706246 37 H 6.539023 5.498977 7.627071 6.752611 7.724387 38 H 6.922297 5.333537 7.787590 6.409691 7.568143 39 H 8.795605 7.042544 9.686064 8.119197 9.389371 40 H 11.140721 10.255914 12.380702 11.587589 12.590590 41 H 11.208396 9.504669 12.145443 10.585486 11.866435 42 H 9.152787 8.599581 10.284868 9.794178 10.582144 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590779 8.255396 10.319910 9.086144 10.091721 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387768 3.255223 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030418 2.473889 4.856454 4.871169 1.774211 38 H 8.739441 4.031682 2.596255 3.461022 3.486426 39 H 10.539915 4.317403 4.524858 4.582934 3.537711 40 H 13.949315 4.492493 6.144177 4.647854 6.435112 41 H 13.012466 5.803941 6.595762 6.117198 5.550280 42 H 11.860703 4.892952 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653319 5.377855 5.923692 44 H 11.080767 6.955249 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852233 7.031712 6.730760 46 H 4.595074 5.568998 4.604049 6.095447 3.760340 47 H 2.674790 8.952425 7.677646 9.100725 8.212686 48 H 2.674674 8.044442 6.794714 8.420482 6.039862 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406570 0.000000 40 H 4.929328 6.131866 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344255 4.655062 43 H 6.816025 5.599303 6.650631 8.332469 9.349282 44 H 7.244551 8.325996 3.662061 4.639130 7.108609 45 H 8.028971 6.785768 7.414443 9.288277 11.167951 46 H 5.482098 4.845277 4.479043 6.044125 9.511445 47 H 9.751571 8.559792 8.797367 10.735290 13.276251 48 H 7.808035 7.138941 6.533444 8.108703 11.938679 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766180 4.166474 9.281399 0.000000 45 H 11.638134 9.138455 2.245583 10.004318 0.000000 46 H 8.497680 8.099018 4.796306 7.573986 4.297090 47 H 13.190337 11.064157 4.696868 11.209070 2.451697 48 H 10.539261 10.243542 6.345035 9.119246 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635562068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2458 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002892 -0.000002019 2 9 0.000000275 -0.000002216 -0.000000805 3 9 -0.000000131 0.000001185 -0.000000227 4 8 -0.000000238 0.000001410 0.000000557 5 7 0.000000258 -0.000000895 0.000002214 6 7 -0.000000013 -0.000000194 -0.000001266 7 7 -0.000000487 0.000000207 0.000003863 8 7 -0.000000347 -0.000000729 0.000004721 9 7 -0.000000206 0.000002483 -0.000000020 10 6 0.000000034 0.000000075 0.000000086 11 6 0.000000200 -0.000000367 -0.000001490 12 6 -0.000000008 -0.000001164 0.000001273 13 6 -0.000000059 0.000000314 -0.000000039 14 6 0.000000034 0.000000990 -0.000002652 15 6 0.000000134 -0.000001016 -0.000001518 16 6 0.000000182 -0.000000816 -0.000000289 17 6 -0.000000218 0.000001783 0.000000305 18 6 0.000000340 -0.000001042 -0.000001251 19 6 0.000000090 -0.000000557 -0.000000467 20 6 -0.000000248 0.000002097 0.000000223 21 6 0.000000151 -0.000002114 0.000003657 22 6 0.000000387 -0.000002574 -0.000001731 23 6 -0.000000106 0.000000926 -0.000000203 24 6 0.000000144 -0.000000336 -0.000000981 25 6 -0.000000039 -0.000000092 0.000004686 26 6 0.000000208 -0.000001120 -0.000001215 27 6 -0.000000145 0.000001210 -0.000000670 28 6 0.000000034 -0.000000447 -0.000000860 29 6 -0.000000143 0.000001964 -0.000000446 30 6 0.000000020 0.000001141 -0.000000470 31 6 -0.000000385 0.000001801 -0.000000150 32 1 0.000000261 -0.000001281 -0.000002019 33 1 0.000000042 -0.000001434 0.000001333 34 1 0.000000239 -0.000002395 0.000000800 35 1 -0.000000092 0.000001936 -0.000002268 36 1 -0.000000021 0.000001439 -0.000002715 37 1 0.000000135 0.000000680 -0.000003820 38 1 -0.000000238 0.000001347 0.000001683 39 1 -0.000000341 0.000002685 0.000000599 40 1 0.000000205 -0.000001470 -0.000000790 41 1 -0.000000397 0.000003224 0.000000492 42 1 0.000000074 -0.000002927 0.000003275 43 1 0.000000492 -0.000003484 -0.000001851 44 1 -0.000000472 0.000001059 0.000005651 45 1 0.000000347 -0.000002334 -0.000001450 46 1 -0.000000187 0.000001859 -0.000000634 47 1 0.000000153 -0.000001070 -0.000000960 48 1 -0.000000359 0.000003151 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000049 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= 1.77D-11 DEPred=-4.24D-12 R=-4.19D+00 Trust test=-4.19D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.48458808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42047 0.57953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79357 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 -0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 -0.00000 0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 -0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 0.00000 2.08571 A65 2.07247 -0.00000 -0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 -0.00000 0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 -0.00000 0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 0.00000 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0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D87 -3.13978 0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12423 -0.00000 -0.00001 -0.00000 -0.00001 -3.12424 D90 0.01754 -0.00000 -0.00001 -0.00000 -0.00001 0.01753 D91 0.01574 -0.00000 -0.00001 -0.00000 -0.00001 0.01573 D92 -3.12567 -0.00000 -0.00001 -0.00000 -0.00001 -3.12568 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 -0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.858158D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699203 2.560507 2 9 0 -3.564199 -1.141140 1.726117 3 9 0 -6.997828 -1.095854 -1.446822 4 8 0 -0.865137 0.299103 -1.248622 5 7 0 -2.138681 2.031012 0.744903 6 7 0 1.551830 -1.018685 0.226075 7 7 0 -1.836903 2.740395 -0.362826 8 7 0 -3.519350 3.728120 0.763305 9 7 0 8.662033 0.908784 -1.677658 10 6 0 -1.555351 -0.206456 -0.134781 11 6 0 -0.883255 -1.559375 0.254226 12 6 0 -1.436221 0.798076 1.034078 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800261 -2.502908 -0.946777 15 6 0 0.480488 -1.380400 0.864377 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507679 -0.230942 -1.770222 18 6 0 2.651606 -0.963628 1.052155 19 6 0 -5.296487 -1.126415 0.164184 20 6 0 -4.838473 -0.441986 -2.116403 21 6 0 -3.143242 2.630365 1.400127 22 6 0 2.402605 -1.301821 2.359311 23 6 0 -5.711753 -0.886716 -1.136786 24 6 0 3.948691 -0.565169 0.487650 25 6 0 -2.694757 3.745800 -0.308716 26 6 0 5.109999 -0.509796 1.272892 27 6 0 4.036725 -0.229559 -0.871132 28 6 0 6.322516 -0.131774 0.722085 29 6 0 5.244368 0.149949 -1.433823 30 6 0 6.396696 0.200979 -0.638266 31 6 0 7.645466 0.591188 -1.211228 32 1 0 -1.524014 -2.012519 1.016868 33 1 0 -0.379405 1.029940 1.189492 34 1 0 -1.852703 0.390277 1.955063 35 1 0 -0.145846 -2.084455 -1.712896 36 1 0 -1.791230 -2.664027 -1.378806 37 1 0 -0.399245 -3.470726 -0.634996 38 1 0 -1.068409 1.252703 -1.303737 39 1 0 -2.801790 0.108824 -2.519677 40 1 0 -5.983362 -1.475471 0.925900 41 1 0 -5.196852 -0.267893 -3.124659 42 1 0 -3.555719 2.243191 2.321518 43 1 0 3.085090 -1.341518 3.196199 44 1 0 -2.716506 4.514514 -1.069105 45 1 0 5.073543 -0.764598 2.326800 46 1 0 3.139915 -0.270868 -1.478762 47 1 0 7.214238 -0.092759 1.338431 48 1 0 5.301344 0.407580 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595127 4.267119 6.292463 0.000000 5 N 5.055913 3.613507 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712129 3.122984 4.815569 7 N 5.912201 4.734295 6.521273 2.772881 1.349577 8 N 7.136054 4.963740 6.344699 4.780257 2.187867 9 N 9.345860 12.855684 15.789335 9.556294 11.125808 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653921 2.961041 6.377563 2.405376 1.448172 13 C 5.008005 2.369500 4.135282 2.417632 2.906574 14 C 3.918415 4.078985 6.374926 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015991 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254755 9.968648 4.388114 5.657660 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937864 3.808901 6.070227 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124283 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636036 11.128795 5.189850 6.622871 25 C 7.053724 5.364574 6.576726 4.013807 2.088021 26 C 4.698071 8.708944 12.423356 6.535641 7.699210 27 C 4.973003 8.083980 11.083468 4.944718 6.771808 28 C 6.072587 9.988695 13.530158 7.465366 8.733270 29 C 6.289889 9.446851 12.305429 6.114132 7.924308 30 C 6.761257 10.325260 13.481424 7.288098 8.838259 31 C 8.185532 11.716891 14.742038 8.515696 10.081124 32 H 2.767224 2.329096 6.072289 3.303053 4.099014 33 H 3.256707 3.891589 7.434560 2.591228 2.072404 34 H 3.393042 2.308002 6.344582 3.353684 2.058709 35 H 4.383499 4.939817 6.928043 2.532643 5.191265 36 H 4.786748 3.886277 5.438057 3.107207 5.164712 37 H 3.830539 4.584622 7.059772 3.847753 5.932864 38 H 5.192019 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843718 3.436317 6.098993 4.874896 2.130430 43 H 2.445228 6.812806 11.103298 6.168660 6.683606 44 H 7.988070 6.365397 7.067434 4.607547 3.129264 45 H 4.428415 8.666786 12.651796 7.013061 7.895189 46 H 4.905287 7.481561 10.171305 4.051946 6.173078 47 H 6.770904 10.836240 14.517116 8.492508 9.609358 48 H 7.114108 9.936751 12.434227 6.290355 8.272169 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608832 10.738307 12.739429 0.000000 10 C 3.231796 2.969041 4.488289 10.393227 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589142 2.425797 3.605261 10.456601 1.545803 13 C 4.669998 3.409157 4.386779 11.831899 1.533403 14 C 3.018415 5.376602 7.010245 10.085080 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661413 12.931003 2.574527 17 C 5.495851 3.687966 4.700326 12.223316 2.546930 18 C 1.376571 5.989046 7.757360 6.861708 4.436284 19 C 6.849444 5.215235 5.204198 14.225846 3.864169 20 C 6.830502 4.712961 5.236659 13.575005 3.842030 21 C 6.061161 2.196959 1.323656 12.320760 3.595121 22 C 2.314019 6.459332 7.932029 7.769449 4.804762 23 C 7.391511 5.363712 5.451027 14.495588 4.329254 24 C 2.453373 6.717377 8.618582 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785556 4.116895 26 C 3.743709 7.842114 9.627319 4.830638 6.819124 27 C 2.828655 6.601402 8.684980 4.831126 5.640396 28 C 4.877712 8.717941 10.571792 3.509255 7.924682 29 C 4.213764 7.615894 9.717687 3.509376 6.931863 30 C 5.070245 8.620710 10.617583 2.590961 7.978380 31 C 6.464513 9.759825 11.764023 1.162684 9.297849 32 H 3.327743 4.958996 6.082812 10.933894 2.142228 33 H 2.975685 2.731236 4.161859 9.485928 2.159913 34 H 4.070064 3.300896 3.916529 11.136659 2.193617 35 H 2.788831 5.287867 7.162272 9.302659 2.829140 36 H 4.056950 5.499279 6.959496 11.051018 2.764578 37 H 3.249714 6.381141 7.969548 10.118004 3.498893 38 H 3.790143 1.920709 4.050613 9.743696 1.932024 39 H 5.269197 3.536690 4.938843 11.522507 2.709380 40 H 7.581394 6.052063 5.759788 15.064886 4.726809 41 H 7.572042 5.288362 5.822234 13.983815 4.712078 42 H 6.412315 3.226026 2.152757 12.924686 4.004453 43 H 3.358086 7.318107 8.674032 7.740842 5.823872 44 H 7.107213 2.102387 2.149581 11.951685 4.950637 45 H 4.108536 8.202032 9.821754 5.631443 7.093176 46 H 2.446980 5.922983 8.084836 5.650215 4.884256 47 H 5.844445 9.635569 11.407883 3.492276 8.893198 48 H 4.842406 7.804154 9.969411 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486718 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450323 4.831668 5.824793 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896382 2.530849 3.609933 6.111302 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581603 7.045897 5.325876 3.582591 25 C 5.634121 3.475066 4.213675 6.560685 6.142983 26 C 6.169149 6.679862 8.326089 6.620468 4.728341 27 C 5.219296 5.885491 7.081134 5.345117 4.121074 28 C 7.360711 7.820483 9.434407 7.690339 5.975668 29 C 6.581723 7.151285 8.351136 6.619095 5.506201 30 C 7.542750 8.031677 9.450554 7.694308 6.305570 31 C 8.916925 9.357416 10.751292 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829856 4.230701 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943982 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920046 6.387469 5.616461 43 H 4.944737 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356940 6.818365 8.580515 6.945473 4.859429 46 H 4.566113 5.328979 6.253284 4.559605 3.714015 47 H 8.300353 8.701532 10.409949 8.675436 6.872128 48 H 7.044677 7.611755 8.613067 6.933253 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746562 4.286140 6.827747 4.503045 4.967810 22 C 6.654630 7.289121 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797894 1.469647 9.267844 9.165725 25 C 4.878313 4.314083 7.253570 5.543565 5.039921 26 C 9.117095 9.143450 2.509658 10.483530 10.510186 27 C 8.136409 7.597790 2.481219 9.433191 8.964651 28 C 10.316842 10.141704 3.778426 11.674836 11.520456 29 C 9.457601 8.766789 3.760660 10.737428 10.123241 30 C 10.474943 9.978202 4.270776 11.795610 11.350212 31 C 11.821731 11.197366 5.699034 13.127683 12.559280 32 H 2.736694 3.857048 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630454 5.466153 5.742717 34 H 2.891523 4.123422 4.789269 4.167404 5.117062 35 H 4.547007 3.839365 4.089927 5.565103 4.988113 36 H 3.345347 3.003216 5.342258 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678402 4.781837 7.101117 4.363325 5.343292 43 H 7.573202 8.328464 2.219827 8.915728 9.582053 44 H 5.764073 4.861777 7.957790 6.324349 5.492402 45 H 9.227910 9.524062 2.744105 10.599309 10.867115 46 H 7.388454 6.654100 2.669064 8.637367 8.005657 47 H 11.240169 11.164333 4.653813 12.608154 12.542953 48 H 9.807954 8.861098 4.628225 11.031368 10.182059 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831958 2.536957 9.801344 0.000000 25 C 2.089372 7.653753 5.590006 7.959526 0.000000 26 C 8.831352 3.022845 11.093193 1.402964 9.029163 27 C 8.055415 3.775694 9.774214 1.402382 7.837898 28 C 9.883811 4.406271 12.200367 2.424425 9.869617 29 C 9.194332 4.956927 11.009064 2.425332 8.787816 30 C 10.053227 5.215040 12.167421 2.801321 9.763650 31 C 11.285993 6.619654 13.438937 4.229598 10.848332 32 H 4.932054 4.210175 4.841778 5.685542 6.023790 33 H 3.200707 3.813812 6.125282 4.665765 3.870579 34 H 2.644133 4.597201 5.107104 6.059896 4.134403 35 H 6.395688 4.867237 5.722394 4.890385 6.516176 36 H 6.130334 5.780776 4.311370 6.390270 6.561047 37 H 6.992464 4.639007 5.928882 5.348564 7.579847 38 H 3.676107 5.656099 5.115235 5.628945 3.138567 39 H 4.673288 7.271875 3.372147 7.420732 4.257628 40 H 5.014884 8.509363 2.162193 9.983305 6.292922 41 H 5.752469 9.428398 2.144692 9.837586 5.504521 42 H 1.081204 6.933265 5.138547 8.219862 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460015 44 H 3.135160 8.472844 6.176518 8.523586 1.081474 45 H 8.938683 2.724624 11.328457 2.165072 9.361416 46 H 7.495546 4.041942 8.879653 2.146511 7.179555 47 H 10.709650 5.065159 13.184775 3.407462 10.753409 48 H 9.557952 5.899373 11.170681 3.408667 8.934331 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701867 5.033360 6.817902 6.267614 7.067065 34 H 7.053701 6.561779 8.284140 7.868337 8.649495 35 H 6.246471 4.652216 7.182047 5.841649 7.013052 36 H 7.700595 6.336358 8.755507 7.577673 8.706249 37 H 6.539030 5.498978 7.627079 6.752613 7.724392 38 H 6.922293 5.333540 7.787586 6.409692 7.568141 39 H 8.795605 7.042548 9.686065 8.119201 9.389373 40 H 11.140718 10.255914 12.380698 11.587589 12.590589 41 H 11.208396 9.504673 12.145444 10.585490 11.866438 42 H 9.152771 8.599577 10.284852 9.794171 10.582132 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590768 8.255396 10.319897 9.086142 10.091712 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387759 3.255224 0.000000 34 H 10.014039 2.600322 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742530 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030424 2.473889 4.856454 4.871169 1.774211 38 H 8.739438 4.031682 2.596256 3.461022 3.486425 39 H 10.539917 4.317402 4.524858 4.582934 3.537712 40 H 13.949313 4.492492 6.144176 4.647853 6.435115 41 H 13.012470 5.803939 6.595762 6.117197 5.550282 42 H 11.860690 4.892955 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653322 5.377855 5.923691 44 H 11.080756 6.955249 4.765036 5.186625 7.111200 45 H 4.579365 6.841124 5.852220 7.031700 6.730765 46 H 4.595074 5.568998 4.604051 6.095448 3.760338 47 H 2.674790 8.952425 7.677633 9.100713 8.212691 48 H 2.674674 8.044443 6.794711 8.420480 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344258 4.655066 43 H 6.816024 5.599301 6.650636 8.332471 9.349279 44 H 7.244550 8.325996 3.662061 4.639131 7.108609 45 H 8.028976 6.785777 7.414437 9.288276 11.167946 46 H 5.482097 4.845274 4.479050 6.044131 9.511448 47 H 9.751576 8.559801 8.797361 10.735289 13.276246 48 H 7.808036 7.138942 6.533447 8.108708 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766181 4.166474 9.281403 0.000000 45 H 11.638133 9.138435 2.245582 10.004302 0.000000 46 H 8.497686 8.099020 4.796306 7.573993 4.297090 47 H 13.190337 11.064136 4.696868 11.209053 2.451696 48 H 10.539267 10.243539 6.345036 9.119247 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635803428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000437 -0.000002914 -0.000001867 2 9 0.000000309 -0.000002237 -0.000000687 3 9 -0.000000100 0.000001188 -0.000000222 4 8 -0.000000159 0.000001305 0.000000571 5 7 -0.000000178 -0.000001060 0.000002951 6 7 0.000000185 -0.000000174 -0.000001289 7 7 -0.000000075 0.000000324 0.000003287 8 7 -0.000000006 -0.000001358 0.000004900 9 7 -0.000000316 0.000002441 0.000000025 10 6 -0.000000008 0.000000022 0.000000048 11 6 0.000000099 -0.000000382 -0.000001605 12 6 0.000000120 -0.000001380 0.000001178 13 6 -0.000000013 0.000000354 -0.000000011 14 6 0.000000030 0.000001022 -0.000002667 15 6 0.000000253 -0.000000962 -0.000001524 16 6 0.000000045 -0.000000804 -0.000000429 17 6 -0.000000241 0.000001783 0.000000277 18 6 0.000000097 -0.000001063 -0.000001387 19 6 0.000000085 -0.000000545 -0.000000517 20 6 -0.000000267 0.000002083 0.000000264 21 6 -0.000000121 -0.000001665 0.000003514 22 6 0.000000388 -0.000002564 -0.000001696 23 6 -0.000000083 0.000000912 -0.000000137 24 6 0.000000054 -0.000000320 -0.000001105 25 6 -0.000000435 0.000000299 0.000004797 26 6 0.000000193 -0.000001163 -0.000001111 27 6 -0.000000084 0.000001251 -0.000000703 28 6 0.000000131 -0.000000437 -0.000000879 29 6 -0.000000227 0.000001951 -0.000000380 30 6 -0.000000141 0.000001117 -0.000000534 31 6 -0.000000134 0.000001883 -0.000000242 32 1 0.000000254 -0.000001287 -0.000001982 33 1 0.000000128 -0.000001396 0.000001342 34 1 0.000000219 -0.000002379 0.000000800 35 1 -0.000000096 0.000001932 -0.000002252 36 1 -0.000000012 0.000001447 -0.000002702 37 1 0.000000136 0.000000683 -0.000003808 38 1 -0.000000277 0.000001438 0.000001702 39 1 -0.000000334 0.000002688 0.000000604 40 1 0.000000221 -0.000001465 -0.000000803 41 1 -0.000000396 0.000003225 0.000000482 42 1 0.000000213 -0.000002888 0.000003050 43 1 0.000000499 -0.000003486 -0.000001827 44 1 -0.000000414 0.000001007 0.000005637 45 1 0.000000352 -0.000002374 -0.000001418 46 1 -0.000000170 0.000001880 -0.000000598 47 1 0.000000194 -0.000001101 -0.000000937 48 1 -0.000000356 0.000003171 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001528 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 0.000000028 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 DE= -2.68D-11 DEPred=-3.86D-12 R= 6.95D+00 Trust test= 6.95D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.24684170D-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: 0.74196 0.25804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79357 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 -0.00000 0.00000 0.00000 1.89111 A36 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0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.438770D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560510 2 9 0 -3.564200 -1.141144 1.726115 3 9 0 -6.997825 -1.095859 -1.446829 4 8 0 -0.865136 0.299108 -1.248618 5 7 0 -2.138687 2.031012 0.744907 6 7 0 1.551832 -1.018684 0.226075 7 7 0 -1.836908 2.740398 -0.362820 8 7 0 -3.519361 3.728117 0.763308 9 7 0 8.662038 0.908768 -1.677664 10 6 0 -1.555351 -0.206453 -0.134779 11 6 0 -0.883254 -1.559372 0.254227 12 6 0 -1.436225 0.798077 1.034082 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800258 -2.502904 -0.946776 15 6 0 0.480489 -1.380394 0.864379 16 6 0 -3.962136 -0.902172 0.458138 17 6 0 -3.507677 -0.230939 -1.770222 18 6 0 2.651607 -0.963623 1.052156 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838470 -0.441986 -2.116406 21 6 0 -3.143252 2.630361 1.400129 22 6 0 2.402605 -1.301810 2.359313 23 6 0 -5.711750 -0.886719 -1.136791 24 6 0 3.948693 -0.565169 0.487650 25 6 0 -2.694765 3.745800 -0.308710 26 6 0 5.110001 -0.509797 1.272890 27 6 0 4.036727 -0.229560 -0.871134 28 6 0 6.322519 -0.131779 0.722082 29 6 0 5.244371 0.149943 -1.433826 30 6 0 6.396699 0.200971 -0.638270 31 6 0 7.645470 0.591175 -1.211233 32 1 0 -1.524012 -2.012517 1.016869 33 1 0 -0.379409 1.029943 1.189498 34 1 0 -1.852707 0.390276 1.955066 35 1 0 -0.145844 -2.084450 -1.712895 36 1 0 -1.791227 -2.664024 -1.378805 37 1 0 -0.399241 -3.470721 -0.634996 38 1 0 -1.068410 1.252708 -1.303732 39 1 0 -2.801787 0.108829 -2.519676 40 1 0 -5.983362 -1.475478 0.925894 41 1 0 -5.196848 -0.267892 -3.124662 42 1 0 -3.555731 2.243184 2.321517 43 1 0 3.085090 -1.341503 3.196202 44 1 0 -2.716514 4.514516 -1.069098 45 1 0 5.073546 -0.764598 2.326798 46 1 0 3.139916 -0.270868 -1.478762 47 1 0 7.214242 -0.092766 1.338427 48 1 0 5.301346 0.407571 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055907 3.613507 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815574 7 N 5.912194 4.734295 6.521273 2.772881 1.349577 8 N 7.136048 4.963739 6.344695 4.780256 2.187867 9 N 9.345860 12.855689 15.789335 9.556297 11.125823 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653915 2.961042 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657664 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937858 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124280 5.859807 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128795 5.189851 6.622879 25 C 7.053718 5.364574 6.576725 4.013808 2.088021 26 C 4.698071 8.708948 12.423357 6.535641 7.699218 27 C 4.973003 8.083983 11.083467 4.944720 6.771818 28 C 6.072587 9.988699 13.530158 7.465367 8.733281 29 C 6.289889 9.446854 12.305428 6.114134 7.924320 30 C 6.761257 10.325265 13.481424 7.288100 8.838271 31 C 8.185532 11.716895 14.742038 8.515698 10.081138 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393037 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928041 2.532644 5.191266 36 H 4.786751 3.886274 5.438054 3.107208 5.164711 37 H 3.830544 4.584620 7.059770 3.847753 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843713 3.436314 6.098988 4.874895 2.130430 43 H 2.445228 6.812808 11.103299 6.168656 6.683603 44 H 7.988063 6.365397 7.067433 4.607547 3.129264 45 H 4.428415 8.666791 12.651798 7.013061 7.895196 46 H 4.905287 7.481563 10.171304 4.051948 6.173087 47 H 6.770904 10.836245 14.517117 8.492510 9.609369 48 H 7.114108 9.936754 12.434226 6.290358 8.272181 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738321 12.739448 0.000000 10 C 3.231798 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589147 2.425797 3.605261 10.456611 1.545803 13 C 4.669999 3.409158 4.386776 11.831902 1.533403 14 C 3.018413 5.376603 7.010244 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661411 12.931006 2.574527 17 C 5.495851 3.687967 4.700323 12.223316 2.546930 18 C 1.376571 5.989048 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204195 14.225848 3.864169 20 C 6.830502 4.712962 5.236655 13.575004 3.842030 21 C 6.061167 2.196960 1.323656 12.320778 3.595120 22 C 2.314019 6.459328 7.932028 7.769449 4.804760 23 C 7.391512 5.363713 5.451023 14.495589 4.329254 24 C 2.453373 6.717383 8.618591 5.392281 5.550729 25 C 6.404677 1.322755 1.352588 11.785574 4.116895 26 C 3.743709 7.842121 9.627330 4.830638 6.819126 27 C 2.828655 6.601411 8.684991 4.831126 5.640399 28 C 4.877712 8.717950 10.571806 3.509255 7.924685 29 C 4.213764 7.615906 9.717701 3.509376 6.931866 30 C 5.070245 8.620721 10.617599 2.590961 7.978383 31 C 6.464513 9.759838 11.764041 1.162684 9.297853 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731235 4.161859 9.485940 2.159913 34 H 4.070069 3.300896 3.916529 11.136670 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056948 5.499280 6.959494 11.051013 2.764578 37 H 3.249710 6.381141 7.969546 10.117996 3.498893 38 H 3.790145 1.920709 4.050612 9.743702 1.932024 39 H 5.269196 3.536690 4.938840 11.522507 2.709380 40 H 7.581395 6.052064 5.759786 15.064889 4.726809 41 H 7.572041 5.288363 5.822230 13.983814 4.712078 42 H 6.412321 3.226026 2.152757 12.924705 4.004452 43 H 3.358086 7.318101 8.674029 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951703 4.950637 45 H 4.108536 8.202037 9.821763 5.631443 7.093177 46 H 2.446980 5.922991 8.084845 5.650215 4.884258 47 H 5.844445 9.635578 11.407898 3.492276 8.893201 48 H 4.842406 7.804167 9.969427 3.492706 7.274613 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450323 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571912 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581609 7.045898 5.325873 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679868 8.326091 6.620465 4.728341 27 C 5.219296 5.885498 7.081135 5.345114 4.121074 28 C 7.360711 7.820491 9.434409 7.690336 5.975667 29 C 6.581722 7.151294 8.351138 6.619091 5.506201 30 C 7.542749 8.031686 9.450556 7.694304 6.305570 31 C 8.916925 9.357426 10.751295 8.998532 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818371 8.580517 6.945471 4.859429 46 H 4.566113 5.328986 6.253285 4.559601 3.714015 47 H 8.300353 8.701540 10.409951 8.675432 6.872127 48 H 7.044677 7.611765 8.613069 6.933248 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286137 6.827752 4.503042 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469647 9.267846 9.165725 25 C 4.878313 4.314082 7.253573 5.543564 5.039920 26 C 9.117097 9.143450 2.509658 10.483532 10.510186 27 C 8.136411 7.597789 2.481219 9.433192 8.964651 28 C 10.316845 10.141704 3.778426 11.674838 11.520456 29 C 9.457603 8.766789 3.760660 10.737430 10.123240 30 C 10.474946 9.978203 4.270776 11.795612 11.350212 31 C 11.821734 11.197367 5.699034 13.127685 12.559280 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003216 5.342257 4.126969 3.842811 37 H 4.526214 4.631123 4.294147 5.487936 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101123 4.363321 5.343287 43 H 7.573202 8.328463 2.219827 8.915730 9.582052 44 H 5.764073 4.861776 7.957792 6.324349 5.492401 45 H 9.227912 9.524062 2.744105 10.599311 10.867116 46 H 7.388455 6.654100 2.669064 8.637367 8.005655 47 H 11.240172 11.164333 4.653813 12.608157 12.542954 48 H 9.807956 8.861098 4.628225 11.031369 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831967 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590005 7.959533 0.000000 26 C 8.831363 3.022845 11.093194 1.402964 9.029172 27 C 8.055426 3.775694 9.774213 1.402382 7.837908 28 C 9.883824 4.406271 12.200368 2.424425 9.869628 29 C 9.194346 4.956927 11.009064 2.425332 8.787830 30 C 10.053242 5.215039 12.167421 2.801321 9.763664 31 C 11.286009 6.619654 13.438938 4.229598 10.848348 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200708 3.813810 6.125282 4.665773 3.870579 34 H 2.644133 4.597201 5.107104 6.059903 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311367 6.390268 6.561046 37 H 6.992463 4.639009 5.928881 5.348560 7.579847 38 H 3.676106 5.656095 5.115235 5.628947 3.138567 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014881 8.509365 2.162193 9.983307 6.292922 41 H 5.752466 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933266 5.138542 8.219872 3.149161 43 H 7.602225 1.080621 9.816621 2.946992 8.460010 44 H 3.135160 8.472841 6.176517 8.523593 1.081474 45 H 8.938693 2.724624 11.328459 2.165072 9.361423 46 H 7.495555 4.041942 8.879652 2.146511 7.179565 47 H 10.709664 5.065160 13.184777 3.407462 10.753421 48 H 9.557966 5.899373 11.170680 3.408667 8.934346 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701875 5.033370 6.817911 6.267626 7.067076 34 H 7.053709 6.561786 8.284148 7.868346 8.649504 35 H 6.246468 4.652213 7.182044 5.841645 7.013048 36 H 7.700593 6.336355 8.755504 7.577669 8.706246 37 H 6.539025 5.498972 7.627073 6.752607 7.724385 38 H 6.922295 5.333544 7.787590 6.409697 7.568146 39 H 8.795604 7.042548 9.686064 8.119201 9.389373 40 H 11.140720 10.255916 12.380701 11.587591 12.590591 41 H 11.208396 9.504671 12.145443 10.585489 11.866436 42 H 9.152783 8.599588 10.284866 9.794185 10.582147 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590775 8.255405 10.319908 9.086155 10.091726 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387771 3.255223 0.000000 34 H 10.014049 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030416 2.473889 4.856455 4.871169 1.774211 38 H 8.739444 4.031682 2.596255 3.461022 3.486426 39 H 10.539917 4.317403 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647853 6.435112 41 H 13.012468 5.803941 6.595762 6.117197 5.550280 42 H 11.860707 4.892952 3.583636 2.543196 6.828780 43 H 6.630067 5.142330 4.653318 5.377854 5.923693 44 H 11.080772 6.955249 4.765035 5.186625 7.111200 45 H 4.579365 6.841124 5.852226 7.031707 6.730763 46 H 4.595074 5.568998 4.604060 6.095455 3.760335 47 H 2.674790 8.952425 7.677642 9.100722 8.212688 48 H 2.674674 8.044442 6.794723 8.420489 6.039858 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705043 2.406570 0.000000 40 H 4.929328 6.131866 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506688 5.344255 4.655062 43 H 6.816026 5.599304 6.650631 8.332469 9.349281 44 H 7.244551 8.325996 3.662061 4.639130 7.108609 45 H 8.028974 6.785773 7.414438 9.288275 11.167949 46 H 5.482094 4.845269 4.479054 6.044130 9.511449 47 H 9.751573 8.559795 8.797364 10.735289 13.276250 48 H 7.808032 7.138935 6.533454 8.108708 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766180 4.166474 9.281398 0.000000 45 H 11.638133 9.138446 2.245582 10.004309 0.000000 46 H 8.497684 8.099029 4.796306 7.574002 4.297090 47 H 13.190337 11.064151 4.696868 11.209065 2.451696 48 H 10.539266 10.243553 6.345035 9.119262 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635022517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2049. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1339 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3628 226. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000449 -0.000002928 -0.000001904 2 9 0.000000311 -0.000002232 -0.000000682 3 9 -0.000000114 0.000001193 -0.000000226 4 8 -0.000000180 0.000001319 0.000000556 5 7 -0.000000186 -0.000001093 0.000002988 6 7 0.000000133 -0.000000148 -0.000001251 7 7 -0.000000078 0.000000284 0.000003264 8 7 -0.000000013 -0.000001340 0.000004912 9 7 -0.000000274 0.000002468 0.000000008 10 6 -0.000000002 0.000000001 0.000000080 11 6 0.000000079 -0.000000364 -0.000001597 12 6 0.000000121 -0.000001381 0.000001192 13 6 -0.000000020 0.000000340 0.000000018 14 6 0.000000033 0.000001016 -0.000002654 15 6 0.000000225 -0.000000967 -0.000001549 16 6 0.000000072 -0.000000793 -0.000000474 17 6 -0.000000229 0.000001776 0.000000294 18 6 0.000000128 -0.000001074 -0.000001373 19 6 0.000000088 -0.000000541 -0.000000505 20 6 -0.000000254 0.000002090 0.000000242 21 6 -0.000000067 -0.000001620 0.000003459 22 6 0.000000383 -0.000002582 -0.000001680 23 6 -0.000000094 0.000000907 -0.000000123 24 6 0.000000067 -0.000000326 -0.000001104 25 6 -0.000000454 0.000000305 0.000004822 26 6 0.000000235 -0.000001158 -0.000001107 27 6 -0.000000070 0.000001251 -0.000000726 28 6 0.000000148 -0.000000411 -0.000000965 29 6 -0.000000146 0.000001959 -0.000000346 30 6 -0.000000094 0.000001141 -0.000000544 31 6 -0.000000304 0.000001815 -0.000000164 32 1 0.000000257 -0.000001287 -0.000001987 33 1 0.000000102 -0.000001391 0.000001335 34 1 0.000000224 -0.000002367 0.000000795 35 1 -0.000000096 0.000001931 -0.000002256 36 1 -0.000000010 0.000001444 -0.000002705 37 1 0.000000138 0.000000679 -0.000003814 38 1 -0.000000264 0.000001441 0.000001677 39 1 -0.000000336 0.000002683 0.000000595 40 1 0.000000219 -0.000001460 -0.000000798 41 1 -0.000000396 0.000003224 0.000000478 42 1 0.000000208 -0.000002900 0.000003082 43 1 0.000000508 -0.000003488 -0.000001833 44 1 -0.000000413 0.000001006 0.000005627 45 1 0.000000347 -0.000002368 -0.000001418 46 1 -0.000000180 0.000001873 -0.000000601 47 1 0.000000166 -0.000001095 -0.000000936 48 1 -0.000000366 0.000003167 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001528 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 0.000000030 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 Trust test= 0.00D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.58502495D-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= 6.91406008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 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D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.620607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699233 2.560503 2 9 0 -3.564195 -1.141117 1.726128 3 9 0 -6.997836 -1.095844 -1.446798 4 8 0 -0.865138 0.299083 -1.248637 5 7 0 -2.138663 2.031013 0.744883 6 7 0 1.551826 -1.018689 0.226078 7 7 0 -1.836890 2.740385 -0.362854 8 7 0 -3.519323 3.728128 0.763282 9 7 0 8.662017 0.908835 -1.677640 10 6 0 -1.555349 -0.206464 -0.134788 11 6 0 -0.883259 -1.559384 0.254226 12 6 0 -1.436207 0.798076 1.034063 13 6 0 -3.029950 -0.451158 -0.476841 14 6 0 -0.800268 -2.502924 -0.946771 15 6 0 0.480485 -1.380411 0.864377 16 6 0 -3.962136 -0.902157 0.458150 17 6 0 -3.507684 -0.230956 -1.770221 18 6 0 2.651603 -0.963640 1.052157 19 6 0 -5.296489 -1.126398 0.164201 20 6 0 -4.838480 -0.441997 -2.116395 21 6 0 -3.143216 2.630376 1.400110 22 6 0 2.402604 -1.301848 2.359310 23 6 0 -5.711758 -0.886710 -1.136770 24 6 0 3.948686 -0.565171 0.487655 25 6 0 -2.694739 3.745795 -0.308745 26 6 0 5.110001 -0.509834 1.272889 27 6 0 4.036710 -0.229512 -0.871116 28 6 0 6.322515 -0.131799 0.722084 29 6 0 5.244351 0.150010 -1.433804 30 6 0 6.396685 0.201004 -0.638255 31 6 0 7.645452 0.591227 -1.211213 32 1 0 -1.524019 -2.012521 1.016871 33 1 0 -0.379389 1.029935 1.189469 34 1 0 -1.852685 0.390285 1.955054 35 1 0 -0.145851 -2.084478 -1.712893 36 1 0 -1.791237 -2.664041 -1.378801 37 1 0 -0.399257 -3.470742 -0.634985 38 1 0 -1.068407 1.252683 -1.303758 39 1 0 -2.801794 0.108798 -2.519683 40 1 0 -5.983363 -1.475441 0.925924 41 1 0 -5.196862 -0.267912 -3.124652 42 1 0 -3.555689 2.243212 2.321507 43 1 0 3.085089 -1.341551 3.196197 44 1 0 -2.716490 4.514504 -1.069140 45 1 0 5.073554 -0.764677 2.326787 46 1 0 3.139894 -0.270794 -1.478739 47 1 0 7.214243 -0.092812 1.338424 48 1 0 5.301318 0.407678 -2.486056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595141 4.267119 6.292462 0.000000 5 N 5.055932 3.613501 6.179989 2.931820 0.000000 6 N 2.560021 5.332805 8.712129 3.122982 4.815553 7 N 5.912222 4.734288 6.521270 2.772881 1.349577 8 N 7.136071 4.963732 6.344700 4.780258 2.187867 9 N 9.345860 12.855668 15.789333 9.556282 11.125762 10 C 3.848774 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086885 6.363679 2.390151 3.835066 12 C 3.653938 2.961039 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918406 4.078995 6.374932 2.818967 5.020914 15 C 1.746932 4.142380 7.832483 3.015996 4.302561 16 C 5.222130 1.350269 3.589125 3.734634 3.465653 17 C 6.248919 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254748 9.968647 4.388119 5.657650 19 C 6.530299 2.332525 2.343253 4.864667 4.503143 20 C 7.395837 4.108229 2.353443 4.133963 4.646686 21 C 5.937879 3.808894 6.070230 4.200051 1.340778 22 C 1.710429 6.002453 10.143824 5.124294 5.859815 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636027 11.128794 5.189850 6.622850 25 C 7.053745 5.364566 6.576723 4.013809 2.088021 26 C 4.698072 8.708939 12.423358 6.535650 7.699209 27 C 4.973002 8.083963 11.083463 4.944699 6.771755 28 C 6.072588 9.988687 13.530159 7.465371 8.733259 29 C 6.289889 9.446833 12.305424 6.114112 7.924250 30 C 6.761257 10.325247 13.481423 7.288090 8.838222 31 C 8.185532 11.716876 14.742035 8.515685 10.081082 32 H 2.767222 2.329100 6.072284 3.303053 4.099015 33 H 3.256731 3.891589 7.434561 2.591227 2.072404 34 H 3.393053 2.308000 6.344585 3.353684 2.058709 35 H 4.383492 4.939825 6.928052 2.532641 5.191265 36 H 4.786741 3.886291 5.438064 3.107202 5.164713 37 H 3.830524 4.584631 7.059776 3.847752 5.932864 38 H 5.192037 4.597765 6.379198 0.976581 2.438888 39 H 6.457627 4.491152 4.495443 2.324307 3.846042 40 H 6.933694 2.569917 2.608268 5.837284 5.206699 41 H 8.351584 5.192123 2.596954 4.754445 5.441593 42 H 5.843729 3.436310 6.099000 4.874897 2.130430 43 H 2.445228 6.812801 11.103295 6.168672 6.683615 44 H 7.988092 6.365388 7.067429 4.607548 3.129264 45 H 4.428416 8.666787 12.651801 7.013080 7.895212 46 H 4.905286 7.481540 10.171298 4.051911 6.173003 47 H 6.770905 10.836235 14.517119 8.492518 9.609359 48 H 7.114108 9.936729 12.434220 6.290324 8.272092 6 7 8 9 10 6 N 0.000000 7 N 5.095182 0.000000 8 N 6.966880 2.252643 0.000000 9 N 7.608831 10.738263 12.739371 0.000000 10 C 3.231790 2.969041 4.488290 10.393212 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589124 2.425797 3.605261 10.456564 1.545803 13 C 4.669995 3.409155 4.386779 11.831888 1.533403 14 C 3.018422 5.376601 7.010247 10.085093 2.550136 15 C 1.298477 4.884392 6.488903 8.867918 2.553645 16 C 5.520073 4.296374 4.661408 12.930991 2.574527 17 C 5.495850 3.687967 4.700332 12.223310 2.546930 18 C 1.376571 5.989042 7.757349 6.861708 4.436281 19 C 6.849442 5.215230 5.204194 14.225837 3.864169 20 C 6.830502 4.712961 5.236664 13.575002 3.842030 21 C 6.061143 2.196960 1.323656 12.320706 3.595122 22 C 2.314019 6.459344 7.932035 7.769449 4.804766 23 C 7.391510 5.363709 5.451028 14.495583 4.329254 24 C 2.453373 6.717362 8.618558 5.392281 5.550721 25 C 6.404659 1.322755 1.352588 11.785504 4.116895 26 C 3.743709 7.842122 9.627318 4.830637 6.819126 27 C 2.828654 6.601348 8.684919 4.831126 5.640375 28 C 4.877712 8.717937 10.571779 3.509254 7.924680 29 C 4.213764 7.615835 9.717618 3.509375 6.931842 30 C 5.070245 8.620676 10.617539 2.590961 7.978368 31 C 6.464512 9.759785 11.763970 1.162684 9.297835 32 H 3.327744 4.958996 6.082811 10.933894 2.142228 33 H 2.975664 2.731237 4.161859 9.485884 2.159913 34 H 4.070044 3.300896 3.916529 11.136621 2.193617 35 H 2.788838 5.287866 7.162273 9.302672 2.829140 36 H 4.056955 5.499277 6.959499 11.051030 2.764578 37 H 3.249725 6.381140 7.969548 10.118029 3.498893 38 H 3.790138 1.920709 4.050614 9.743673 1.932024 39 H 5.269197 3.536693 4.938852 11.522503 2.709380 40 H 7.581391 6.052056 5.759781 15.064876 4.726809 41 H 7.572043 5.288364 5.822242 13.983815 4.712078 42 H 6.412295 3.226026 2.152757 12.924630 4.004454 43 H 3.358086 7.318123 8.674040 7.740843 5.823877 44 H 7.107203 2.102387 2.149581 11.951633 4.950636 45 H 4.108536 8.202064 9.821781 5.631443 7.093187 46 H 2.446979 5.922902 8.084751 5.650215 4.884224 47 H 5.844445 9.635578 11.407885 3.492276 8.893201 48 H 4.842405 7.804071 9.969318 3.492705 7.274580 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812305 4.486717 17 C 3.570814 3.635097 1.396263 3.629051 4.916080 18 C 3.672445 4.451309 5.905972 4.275573 2.218719 19 C 4.435334 4.400232 2.450324 4.831676 5.824792 20 C 4.744699 4.799857 2.441106 4.682157 6.169036 21 C 4.896381 2.530849 3.609935 6.111303 5.431817 22 C 3.910830 4.571917 6.187088 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174068 6.526270 24 C 4.938688 5.581583 7.045893 5.325883 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169149 6.679858 8.326091 6.620467 4.728341 27 C 5.219296 5.885445 7.081120 5.345137 4.121074 28 C 7.360711 7.820471 9.434406 7.690342 5.975667 29 C 6.581722 7.151238 8.351121 6.619114 5.506201 30 C 7.542749 8.031646 9.450545 7.694319 6.305569 31 C 8.916925 9.357381 10.751282 8.998549 7.715711 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149910 2.579697 34 H 2.762935 1.089940 2.829857 4.230701 3.125480 35 H 2.165421 4.185678 3.537454 1.091009 2.744144 36 H 2.170591 4.234880 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718734 38 H 3.220142 2.409845 2.726631 3.782053 3.746073 39 H 3.762736 3.868985 2.130447 3.647088 4.943983 40 H 5.144831 5.084998 3.426304 5.605995 6.464840 41 H 5.629554 5.707343 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920049 6.387471 5.616455 43 H 4.944737 5.449306 7.188721 5.797324 3.496120 44 H 6.481061 4.458074 5.010676 7.275381 6.979195 45 H 6.356940 6.818381 8.580524 6.945464 4.859429 46 H 4.566113 5.328917 6.253263 4.559635 3.714014 47 H 8.300353 8.701529 10.409952 8.675434 6.872128 48 H 7.044677 7.611695 8.613047 6.933279 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814650 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286147 6.827734 4.503044 4.967816 22 C 6.654628 7.289124 1.372965 8.007828 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918051 7.797894 1.469648 9.267840 9.165725 25 C 4.878307 4.314086 7.253565 5.543559 5.039923 26 C 9.117093 9.143455 2.509659 10.483529 10.510191 27 C 8.136396 7.597781 2.481219 9.433181 8.964646 28 C 10.316839 10.141707 3.778426 11.674833 11.520460 29 C 9.457586 8.766779 3.760659 10.737418 10.123234 30 C 10.474934 9.978199 4.270776 11.795603 11.350210 31 C 11.821720 11.197362 5.699034 13.127675 12.559278 32 H 2.736693 3.857042 4.305487 3.967844 4.823852 33 H 4.135685 4.487297 3.630441 5.466153 5.742718 34 H 2.891524 4.123424 4.789253 4.167405 5.117065 35 H 4.547015 3.839369 4.089930 5.565112 4.988119 36 H 3.345358 3.003215 5.342260 4.126983 3.842813 37 H 4.526221 4.631122 4.294153 5.487944 5.574457 38 H 4.015137 2.892895 4.929594 5.068689 4.212573 39 H 3.352001 1.084161 6.606641 3.866839 2.148046 40 H 2.152400 3.866126 8.651041 1.083443 3.410934 41 H 3.842301 2.165449 8.917856 3.400511 1.084124 42 H 3.678402 4.781845 7.101099 4.363327 5.343301 43 H 7.573199 8.328468 2.219827 8.915725 9.582054 44 H 5.764066 4.861778 7.957787 6.324341 5.492402 45 H 9.227914 9.524073 2.744105 10.599312 10.867124 46 H 7.388436 6.654084 2.669063 8.637353 8.005646 47 H 11.240168 11.164339 4.653813 12.608153 12.542960 48 H 9.807936 8.861083 4.628225 11.031354 10.182048 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040145 8.845212 0.000000 24 C 7.831933 2.536957 9.801343 0.000000 25 C 2.089372 7.653765 5.590004 7.959508 0.000000 26 C 8.831348 3.022846 11.093195 1.402964 9.029170 27 C 8.055357 3.775693 9.774207 1.402382 7.837840 28 C 9.883795 4.406272 12.200368 2.424425 9.869611 29 C 9.194268 4.956927 11.009057 2.425332 8.787751 30 C 10.053183 5.215040 12.167417 2.801321 9.763611 31 C 11.285943 6.619655 13.438933 4.229597 10.848285 32 H 4.932055 4.210174 4.841774 5.685542 6.023790 33 H 3.200707 3.813820 6.125283 4.665740 3.870579 34 H 2.644133 4.597197 5.107107 6.059873 4.134403 35 H 6.395689 4.867234 5.722403 4.890392 6.516176 36 H 6.130338 5.780773 4.311377 6.390276 6.561046 37 H 6.992465 4.639000 5.928885 5.348576 7.579847 38 H 3.676108 5.656113 5.115232 5.628941 3.138569 39 H 4.673296 7.271881 3.372147 7.420734 4.257635 40 H 5.014880 8.509358 2.162193 9.983299 6.292914 41 H 5.752478 9.428400 2.144692 9.837589 5.504525 42 H 1.081204 6.933262 5.138553 8.219833 3.149161 43 H 7.602231 1.080621 9.816619 2.946992 8.460030 44 H 3.135160 8.472859 6.176513 8.523571 1.081474 45 H 8.938704 2.724626 11.328463 2.165072 9.361450 46 H 7.495467 4.041941 8.879642 2.146510 7.179471 47 H 10.709647 5.065161 13.184778 3.407462 10.753418 48 H 9.557868 5.899373 11.170670 3.408667 8.934239 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137209 8.074164 7.516194 8.389082 33 H 5.701863 5.033304 6.817887 6.267557 7.067027 34 H 7.053692 6.561735 8.284123 7.868291 8.649461 35 H 6.246469 4.652237 7.182049 5.841669 7.013063 36 H 7.700594 6.336375 8.755509 7.577691 8.706260 37 H 6.539028 5.499012 7.627083 6.752648 7.724413 38 H 6.922305 5.333508 7.787590 6.409658 7.568125 39 H 8.795613 7.042540 9.686071 8.119192 9.389371 40 H 11.140715 10.255904 12.380694 11.587578 12.590581 41 H 11.208403 9.504670 12.145450 10.585487 11.866439 42 H 9.152761 8.599519 10.284830 9.794107 10.582086 43 H 2.913955 4.322643 4.250372 5.322036 5.296146 44 H 9.590778 8.255338 10.319895 9.086076 10.091675 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387718 3.255228 0.000000 34 H 10.014002 2.600324 1.779291 0.000000 35 H 8.253210 3.058780 4.263545 4.742528 0.000000 36 H 9.983785 2.497023 4.715377 4.521865 1.776177 37 H 9.030447 2.473889 4.856452 4.871169 1.774211 38 H 8.739418 4.031682 2.596256 3.461022 3.486424 39 H 10.539914 4.317396 4.524859 4.582936 3.537713 40 H 13.949304 4.492491 6.144176 4.647854 6.435125 41 H 13.012470 5.803933 6.595763 6.117201 5.550287 42 H 11.860637 4.892955 3.583634 2.543196 6.828783 43 H 6.630068 5.142329 4.653333 5.377853 5.923687 44 H 11.080710 6.955248 4.765037 5.186625 7.111200 45 H 4.579365 6.841123 5.852239 7.031707 6.730755 46 H 4.595074 5.569000 4.603974 6.095392 3.760372 47 H 2.674790 8.952425 7.677630 9.100704 8.212688 48 H 2.674673 8.044445 6.794639 8.420423 6.039891 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983571 4.817236 0.000000 39 H 3.164091 4.705038 2.406570 0.000000 40 H 4.929345 6.131876 6.047391 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394270 7.166113 4.506691 5.344267 4.655066 43 H 6.816020 5.599292 6.650652 8.332478 9.349272 44 H 7.244548 8.325996 3.662062 4.639137 7.108599 45 H 8.028967 6.785760 7.414464 9.288290 11.167946 46 H 5.482123 4.845325 4.478995 6.044114 9.511435 47 H 9.751574 8.559797 8.797374 10.735299 13.276244 48 H 7.808061 7.138989 6.533396 8.108693 11.938668 41 42 43 44 45 41 H 0.000000 42 H 6.217703 0.000000 43 H 10.473611 7.597074 0.000000 44 H 5.766183 4.166474 9.281422 0.000000 45 H 11.638144 9.138449 2.245584 10.004342 0.000000 46 H 8.497678 8.098945 4.796305 7.573907 4.297090 47 H 13.190346 11.064126 4.696869 11.209067 2.451696 48 H 10.539260 10.243457 6.345035 9.119151 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641135886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3376 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2412 657. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000421 -0.000002856 -0.000001951 2 9 0.000000305 -0.000002235 -0.000000744 3 9 -0.000000113 0.000001185 -0.000000223 4 8 -0.000000110 0.000001391 0.000000541 5 7 0.000000061 -0.000001004 0.000002610 6 7 0.000000073 -0.000000208 -0.000001280 7 7 -0.000000334 0.000000347 0.000003562 8 7 -0.000000191 -0.000000992 0.000004795 9 7 -0.000000319 0.000002425 0.000000031 10 6 -0.000000072 0.000000060 0.000000140 11 6 0.000000191 -0.000000353 -0.000001581 12 6 0.000000098 -0.000001292 0.000001210 13 6 -0.000000010 0.000000326 -0.000000063 14 6 0.000000042 0.000001051 -0.000002656 15 6 0.000000151 -0.000001038 -0.000001521 16 6 0.000000102 -0.000000822 -0.000000339 17 6 -0.000000237 0.000001794 0.000000274 18 6 0.000000254 -0.000001029 -0.000001327 19 6 0.000000075 -0.000000556 -0.000000483 20 6 -0.000000264 0.000002090 0.000000252 21 6 0.000000012 -0.000001942 0.000003548 22 6 0.000000444 -0.000002556 -0.000001735 23 6 -0.000000107 0.000000919 -0.000000188 24 6 0.000000142 -0.000000314 -0.000000990 25 6 -0.000000169 0.000000044 0.000004719 26 6 0.000000112 -0.000001157 -0.000001163 27 6 -0.000000118 0.000001229 -0.000000639 28 6 0.000000055 -0.000000455 -0.000000792 29 6 -0.000000312 0.000001934 -0.000000474 30 6 -0.000000093 0.000001087 -0.000000435 31 6 -0.000000038 0.000001938 -0.000000304 32 1 0.000000256 -0.000001279 -0.000001995 33 1 0.000000077 -0.000001420 0.000001349 34 1 0.000000231 -0.000002387 0.000000804 35 1 -0.000000101 0.000001923 -0.000002264 36 1 -0.000000029 0.000001446 -0.000002717 37 1 0.000000128 0.000000679 -0.000003816 38 1 -0.000000248 0.000001376 0.000001705 39 1 -0.000000354 0.000002685 0.000000618 40 1 0.000000206 -0.000001476 -0.000000798 41 1 -0.000000397 0.000003227 0.000000489 42 1 0.000000114 -0.000002932 0.000003209 43 1 0.000000510 -0.000003491 -0.000001818 44 1 -0.000000443 0.000001048 0.000005644 45 1 0.000000354 -0.000002357 -0.000001460 46 1 -0.000000195 0.000001868 -0.000000649 47 1 0.000000194 -0.000001092 -0.000000939 48 1 -0.000000353 0.000003170 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000030 Search for a local minimum. Step number 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= -3.18D-12 DEPred=-4.62D-12 R= 6.89D-01 Trust test= 6.89D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.48681870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406001D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19148 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81115 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39007 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 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3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92489 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99116 -0.00000 0.00000 -0.00001 -0.00001 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22152 -0.00000 0.00000 -0.00001 -0.00001 1.22150 D36 1.17175 -0.00000 0.00000 -0.00001 -0.00001 1.17174 D37 -2.94271 -0.00000 0.00000 -0.00001 -0.00001 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01914 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00001 -0.00001 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00001 -0.00001 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00001 -0.00001 -2.01134 D52 -0.98665 -0.00000 0.00000 -0.00001 -0.00001 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00001 -0.00001 2.15879 D54 1.12699 0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91647 -0.00000 0.00000 -0.00004 -0.00004 1.91643 D64 -1.25244 -0.00000 0.00000 -0.00004 -0.00004 -1.25248 D65 -2.18632 -0.00000 0.00000 -0.00004 -0.00004 -2.18636 D66 0.92795 -0.00000 0.00000 -0.00004 -0.00004 0.92792 D67 -0.12140 -0.00000 0.00000 -0.00004 -0.00004 -0.12144 D68 2.99288 -0.00000 0.00000 -0.00004 -0.00004 2.99284 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12422 -0.00000 0.00000 -0.00006 -0.00006 -3.12427 D90 0.01756 -0.00000 0.00000 -0.00006 -0.00006 0.01750 D91 0.01576 -0.00000 0.00000 -0.00006 -0.00006 0.01570 D92 -3.12565 -0.00000 0.00000 -0.00006 -0.00006 -3.12571 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.428290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699165 2.560510 2 9 0 -3.564202 -1.141165 1.726105 3 9 0 -6.997820 -1.095863 -1.446846 4 8 0 -0.865136 0.299126 -1.248607 5 7 0 -2.138701 2.031009 0.744926 6 7 0 1.551835 -1.018681 0.226070 7 7 0 -1.836920 2.740406 -0.362794 8 7 0 -3.519382 3.728109 0.763335 9 7 0 8.662053 0.908722 -1.677676 10 6 0 -1.555353 -0.206447 -0.134774 11 6 0 -0.883251 -1.559365 0.254223 12 6 0 -1.436235 0.798075 1.034095 13 6 0 -3.029948 -0.451152 -0.476845 14 6 0 -0.800252 -2.502889 -0.946786 15 6 0 0.480492 -1.380386 0.864375 16 6 0 -3.962136 -0.902182 0.458129 17 6 0 -3.507675 -0.230925 -1.770223 18 6 0 2.651609 -0.963613 1.052152 19 6 0 -5.296485 -1.126433 0.164165 20 6 0 -4.838467 -0.441974 -2.116411 21 6 0 -3.143272 2.630349 1.400148 22 6 0 2.402605 -1.301788 2.359313 23 6 0 -5.711747 -0.886721 -1.136803 24 6 0 3.948697 -0.565167 0.487645 25 6 0 -2.694781 3.745804 -0.308680 26 6 0 5.109995 -0.509748 1.272897 27 6 0 4.036744 -0.229616 -0.871152 28 6 0 6.322516 -0.131743 0.722087 29 6 0 5.244391 0.149876 -1.433846 30 6 0 6.396709 0.200949 -0.638278 31 6 0 7.645483 0.591141 -1.211244 32 1 0 -1.524006 -2.012517 1.016863 33 1 0 -0.379421 1.029945 1.189516 34 1 0 -1.852720 0.390266 1.955074 35 1 0 -0.145839 -2.084428 -1.712903 36 1 0 -1.791220 -2.664009 -1.378817 37 1 0 -0.399232 -3.470707 -0.635013 38 1 0 -1.068413 1.252726 -1.303713 39 1 0 -2.801785 0.108854 -2.519672 40 1 0 -5.983360 -1.475502 0.925875 41 1 0 -5.196843 -0.267871 -3.124667 42 1 0 -3.555754 2.243163 2.321532 43 1 0 3.085089 -1.341477 3.196202 44 1 0 -2.716530 4.514526 -1.069061 45 1 0 5.073529 -0.764502 2.326816 46 1 0 3.139941 -0.270959 -1.478790 47 1 0 7.214230 -0.092693 1.338441 48 1 0 5.301376 0.407459 -2.486119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595111 4.267119 6.292464 0.000000 5 N 5.055888 3.613510 6.179986 2.931819 0.000000 6 N 2.560021 5.332817 8.712130 3.122986 4.815588 7 N 5.912173 4.734300 6.521274 2.772882 1.349577 8 N 7.136028 4.963745 6.344693 4.780256 2.187867 9 N 9.345860 12.855702 15.789341 9.556309 11.125863 10 C 3.848753 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086879 6.363680 2.390150 3.835067 12 C 3.653898 2.961043 6.377562 2.405375 1.448173 13 C 5.007999 2.369501 4.135282 2.417632 2.906573 14 C 3.918426 4.078977 6.374922 2.818971 5.020913 15 C 1.746932 4.142384 7.832486 3.015986 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465657 17 C 6.248911 3.613314 3.610235 2.745187 3.649166 18 C 2.535307 6.254762 9.968649 4.388109 5.657670 19 C 6.530301 2.332526 2.343253 4.864668 4.503145 20 C 7.395834 4.108229 2.353443 4.133966 4.646680 21 C 5.937841 3.808905 6.070220 4.200048 1.340778 22 C 1.710430 6.002461 10.143828 5.124270 5.859799 23 C 7.489974 3.587887 1.339347 4.990829 4.982039 24 C 3.975775 7.636046 11.128797 5.189852 6.622895 25 C 7.053697 5.364580 6.576725 4.013808 2.088021 26 C 4.698070 8.708948 12.423354 6.535630 7.699208 27 C 4.973003 8.083999 11.083475 4.944742 6.771873 28 C 6.072586 9.988702 13.530157 7.465361 8.733282 29 C 6.289889 9.446871 12.305436 6.114157 7.924378 30 C 6.761256 10.325275 13.481428 7.288109 8.838303 31 C 8.185532 11.716908 14.742042 8.515709 10.081175 32 H 2.767227 2.329093 6.072294 3.303053 4.099013 33 H 3.256676 3.891590 7.434559 2.591228 2.072404 34 H 3.393024 2.308003 6.344580 3.353684 2.058709 35 H 4.383508 4.939809 6.928036 2.532645 5.191267 36 H 4.786759 3.886264 5.438050 3.107211 5.164709 37 H 3.830561 4.584613 7.059768 3.847754 5.932864 38 H 5.191997 4.597769 6.379203 0.976581 2.438886 39 H 6.457615 4.491152 4.495443 2.324310 3.846032 40 H 6.933700 2.569918 2.608267 5.837285 5.206704 41 H 8.351581 5.192123 2.596954 4.754448 5.441584 42 H 5.843698 3.436319 6.098982 4.874894 2.130430 43 H 2.445228 6.812810 11.103300 6.168645 6.683592 44 H 7.988042 6.365403 7.067435 4.607547 3.129264 45 H 4.428413 8.666783 12.651790 7.013038 7.895158 46 H 4.905289 7.481586 10.171317 4.051990 6.173171 47 H 6.770903 10.836244 14.517112 8.492497 9.609355 48 H 7.114109 9.936777 12.434239 6.290393 8.272262 6 7 8 9 10 6 N 0.000000 7 N 5.095209 0.000000 8 N 6.966916 2.252643 0.000000 9 N 7.608833 10.738362 12.739499 0.000000 10 C 3.231804 2.969042 4.488288 10.393245 0.000000 11 C 2.494549 4.447272 5.930073 10.046717 1.559945 12 C 3.589161 2.425797 3.605261 10.456643 1.545803 13 C 4.670002 3.409159 4.386776 11.831913 1.533403 14 C 3.018407 5.376604 7.010243 10.085064 2.550135 15 C 1.298477 4.884390 6.488907 8.867920 2.553644 16 C 5.520082 4.296383 4.661413 12.931017 2.574526 17 C 5.495853 3.687965 4.700319 12.223324 2.546930 18 C 1.376571 5.989050 7.757371 6.861708 4.436286 19 C 6.849447 5.215239 5.204197 14.225857 3.864169 20 C 6.830503 4.712961 5.236651 13.575011 3.842030 21 C 6.061181 2.196960 1.323656 12.320824 3.595119 22 C 2.314019 6.459316 7.932019 7.769448 4.804756 23 C 7.391513 5.363713 5.451022 14.495596 4.329254 24 C 2.453373 6.717396 8.618609 5.392281 5.550734 25 C 6.404688 1.322755 1.352588 11.785621 4.116895 26 C 3.743710 7.842105 9.627317 4.830638 6.819121 27 C 2.828656 6.601468 8.685054 4.831126 5.640421 28 C 4.877713 8.717946 10.571807 3.509255 7.924684 29 C 4.213765 7.615968 9.717771 3.509376 6.931888 30 C 5.070246 8.620752 10.617637 2.590961 7.978395 31 C 6.464514 9.759875 11.764086 1.162684 9.297866 32 H 3.327742 4.958996 6.082811 10.933892 2.142228 33 H 2.975710 2.731235 4.161859 9.485977 2.159913 34 H 4.070084 3.300896 3.916529 11.136701 2.193617 35 H 2.788823 5.287870 7.162271 9.302643 2.829140 36 H 4.056943 5.499281 6.959491 11.051003 2.764577 37 H 3.249701 6.381142 7.969546 10.117976 3.498893 38 H 3.790149 1.920709 4.050612 9.743724 1.932024 39 H 5.269198 3.536687 4.938834 11.522514 2.709381 40 H 7.581398 6.052067 5.759789 15.064898 4.726809 41 H 7.572042 5.288361 5.822224 13.983818 4.712078 42 H 6.412336 3.226026 2.152757 12.924752 4.004451 43 H 3.358086 7.318086 8.674017 7.740841 5.823864 44 H 7.107228 2.102387 2.149581 11.951752 4.950638 45 H 4.108536 8.201992 9.821717 5.631443 7.093161 46 H 2.446981 5.923083 8.084939 5.650215 4.884294 47 H 5.844445 9.635558 11.407879 3.492276 8.893194 48 H 4.842407 7.804257 9.969525 3.492706 7.274644 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906603 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812291 4.486720 17 C 3.570818 3.635094 1.396263 3.629050 4.916080 18 C 3.672444 4.451331 5.905976 4.275567 2.218719 19 C 4.435333 4.400231 2.450324 4.831661 5.824795 20 C 4.744703 4.799853 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609930 6.111299 5.431824 22 C 3.910831 4.571906 6.187084 4.757229 2.436296 23 C 5.069692 5.082454 2.795945 5.174059 6.526273 24 C 4.938687 5.581624 7.045902 5.325869 3.582591 25 C 5.634122 3.475067 4.213675 6.560685 6.142983 26 C 6.169148 6.679863 8.326087 6.620471 4.728341 27 C 5.219296 5.885543 7.081151 5.345094 4.121075 28 C 7.360711 7.820494 9.434407 7.690338 5.975668 29 C 6.581723 7.151340 8.351154 6.619071 5.506202 30 C 7.542750 8.031712 9.450564 7.694294 6.305570 31 C 8.916926 9.357455 10.751304 8.998522 7.715712 32 H 1.094319 2.812016 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762938 1.089940 2.829855 4.230700 3.125493 35 H 2.165422 4.185683 3.537445 1.091009 2.744144 36 H 2.170591 4.234877 2.691605 1.092990 3.440969 37 H 2.162924 4.699340 4.007917 1.093020 2.718735 38 H 3.220141 2.409844 2.726634 3.782057 3.746064 39 H 3.762741 3.868980 2.130447 3.647095 4.943981 40 H 5.144829 5.084999 3.426304 5.605978 6.464844 41 H 5.629559 5.707339 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920041 6.387465 5.616466 43 H 4.944738 5.449290 7.188716 5.797336 3.496120 44 H 6.481061 4.458074 5.010680 7.275383 6.979191 45 H 6.356939 6.818343 8.580504 6.945486 4.859428 46 H 4.566114 5.329053 6.253311 4.559568 3.714017 47 H 8.300353 8.701531 10.409945 8.675439 6.872127 48 H 7.044678 7.611826 8.613093 6.933220 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814648 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746561 4.286133 6.827761 4.503042 4.967801 22 C 6.654631 7.289117 1.372965 8.007834 8.555963 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918063 7.797895 1.469647 9.267850 9.165726 25 C 4.878316 4.314080 7.253576 5.543567 5.039918 26 C 9.117095 9.143444 2.509658 10.483531 10.510181 27 C 8.136426 7.597802 2.481219 9.433203 8.964660 28 C 10.316846 10.141701 3.778426 11.674838 11.520453 29 C 9.457618 8.766802 3.760660 10.737442 10.123251 30 C 10.474955 9.978208 4.270776 11.795619 11.350216 31 C 11.821744 11.197374 5.699034 13.127693 12.559285 32 H 2.736696 3.857053 4.305486 3.967850 4.823863 33 H 4.135685 4.487296 3.630467 5.466152 5.742716 34 H 2.891523 4.123420 4.789283 4.167403 5.117060 35 H 4.547000 3.839362 4.089924 5.565095 4.988108 36 H 3.345337 3.003217 5.342255 4.126962 3.842811 37 H 4.526209 4.631124 4.294145 5.487931 5.574457 38 H 4.015141 2.892897 4.929587 5.068694 4.212576 39 H 3.352001 1.084161 6.606635 3.866839 2.148047 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678398 4.781829 7.101134 4.363319 5.343281 43 H 7.573203 8.328460 2.219827 8.915731 9.582051 44 H 5.764077 4.861775 7.957794 6.324353 5.492400 45 H 9.227903 9.524049 2.744104 10.599304 10.867104 46 H 7.388477 6.654122 2.669064 8.637385 8.005673 47 H 11.240169 11.164326 4.653813 12.608154 12.542947 48 H 9.807977 8.861119 4.628225 11.031386 10.182074 21 22 23 24 25 21 C 0.000000 22 C 6.865745 0.000000 23 C 5.040136 8.845214 0.000000 24 C 7.831986 2.536957 9.801347 0.000000 25 C 2.089372 7.653739 5.590006 7.959548 0.000000 26 C 8.831355 3.022844 11.093190 1.402964 9.029156 27 C 8.055485 3.775694 9.774223 1.402382 7.837970 28 C 9.883828 4.406269 12.200366 2.424425 9.869625 29 C 9.194409 4.956927 11.009075 2.425332 8.787898 30 C 10.053278 5.215039 12.167426 2.801321 9.763699 31 C 11.286052 6.619654 13.438943 4.229598 10.848391 32 H 4.932052 4.210177 4.841783 5.685541 6.023790 33 H 3.200708 3.813800 6.125281 4.665792 3.870578 34 H 2.644134 4.597200 5.107102 6.059920 4.134403 35 H 6.395687 4.867241 5.722388 4.890377 6.516177 36 H 6.130328 5.780781 4.311363 6.390263 6.561046 37 H 6.992462 4.639018 5.928878 5.348552 7.579847 38 H 3.676106 5.656082 5.115237 5.628951 3.138567 39 H 4.673280 7.271869 3.372147 7.420732 4.257622 40 H 5.014883 8.509368 2.162193 9.983312 6.292926 41 H 5.752459 9.428395 2.144692 9.837585 5.504516 42 H 1.081204 6.933264 5.138537 8.219893 3.149161 43 H 7.602216 1.080621 9.816621 2.946991 8.459995 44 H 3.135160 8.472827 6.176519 8.523606 1.081474 45 H 8.938654 2.724622 11.328450 2.165072 9.361375 46 H 7.495641 4.041943 8.879668 2.146511 7.179661 47 H 10.709651 5.065158 13.184772 3.407462 10.753398 48 H 9.558054 5.899373 11.170695 3.408667 8.934446 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137205 8.074163 7.516191 8.389080 33 H 5.701868 5.033425 6.817915 6.267680 7.067107 34 H 7.053708 6.561828 8.284155 7.868389 8.649531 35 H 6.246473 4.652191 7.182045 5.841624 7.013038 36 H 7.700598 6.336337 8.755506 7.577651 8.706237 37 H 6.539036 5.498938 7.627077 6.752573 7.724370 38 H 6.922280 5.333580 7.787583 6.409735 7.568162 39 H 8.795596 7.042561 9.686059 8.119215 9.389378 40 H 11.140720 10.255927 12.380703 11.587603 12.590599 41 H 11.208390 9.504679 12.145438 10.585498 11.866439 42 H 9.152779 8.599645 10.284873 9.794247 10.582184 43 H 2.913952 4.322644 4.250369 5.322035 5.296144 44 H 9.590756 8.255469 10.319902 9.086226 10.091761 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387806 3.255221 0.000000 34 H 10.014078 2.600319 1.779291 0.000000 35 H 8.253183 3.058780 4.263557 4.742531 0.000000 36 H 9.983759 2.497023 4.715380 4.521858 1.776177 37 H 9.030398 2.473889 4.856456 4.871169 1.774211 38 H 8.739463 4.031681 2.596254 3.461021 3.486428 39 H 10.539923 4.317408 4.524857 4.582932 3.537712 40 H 13.949325 4.492494 6.144176 4.647852 6.435106 41 H 13.012472 5.803946 6.595761 6.117195 5.550279 42 H 11.860750 4.892952 3.583636 2.543196 6.828779 43 H 6.630066 5.142332 4.653306 5.377851 5.923697 44 H 11.080816 6.955249 4.765035 5.186626 7.111201 45 H 4.579365 6.841125 5.852192 7.031685 6.730776 46 H 4.595074 5.568996 4.604142 6.095514 3.760297 47 H 2.674790 8.952426 7.677632 9.100718 8.212694 48 H 2.674674 8.044440 6.794796 8.420545 6.039828 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817239 0.000000 39 H 3.164105 4.705046 2.406570 0.000000 40 H 4.929319 6.131860 6.047397 4.950192 0.000000 41 H 4.515278 6.282803 4.761515 2.498849 4.299288 42 H 6.394255 7.166108 4.506688 5.344249 4.655062 43 H 6.816031 5.599314 6.650616 8.332464 9.349284 44 H 7.244551 8.325997 3.662061 4.639126 7.108614 45 H 8.028987 6.785801 7.414405 9.288260 11.167943 46 H 5.482065 4.845214 4.479119 6.044154 9.511465 47 H 9.751579 8.559808 8.797347 10.735279 13.276249 48 H 7.808006 7.138887 6.533512 8.108731 11.938699 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473605 7.597071 0.000000 44 H 5.766177 4.166474 9.281380 0.000000 45 H 11.638121 9.138413 2.245579 10.004256 0.000000 46 H 8.497699 8.099110 4.796307 7.574100 4.297090 47 H 13.190329 11.064142 4.696865 11.209038 2.451696 48 H 10.539280 10.243636 6.345035 9.119368 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760695 0.0622955 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2630864485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2409 906. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000489 -0.000002986 -0.000001960 2 9 0.000000266 -0.000002225 -0.000000728 3 9 -0.000000153 0.000001183 -0.000000245 4 8 -0.000000348 0.000001355 0.000000607 5 7 -0.000000051 -0.000000951 0.000002657 6 7 0.000000039 -0.000000206 -0.000001216 7 7 -0.000000208 0.000000192 0.000003531 8 7 -0.000000249 -0.000001113 0.000004878 9 7 -0.000000238 0.000002502 -0.000000013 10 6 0.000000091 0.000000028 -0.000000022 11 6 0.000000094 -0.000000429 -0.000001489 12 6 0.000000034 -0.000001255 0.000001226 13 6 -0.000000068 0.000000345 0.000000075 14 6 0.000000017 0.000000952 -0.000002623 15 6 0.000000219 -0.000000863 -0.000001581 16 6 0.000000183 -0.000000762 -0.000000492 17 6 -0.000000194 0.000001760 0.000000358 18 6 0.000000225 -0.000001079 -0.000001343 19 6 0.000000098 -0.000000551 -0.000000485 20 6 -0.000000225 0.000002102 0.000000214 21 6 0.000000082 -0.000001806 0.000003568 22 6 0.000000295 -0.000002568 -0.000001664 23 6 -0.000000072 0.000000913 -0.000000132 24 6 0.000000064 -0.000000355 -0.000001113 25 6 -0.000000233 0.000000139 0.000004749 26 6 0.000000266 -0.000001146 -0.000001178 27 6 -0.000000126 0.000001231 -0.000000689 28 6 0.000000115 -0.000000477 -0.000000901 29 6 -0.000000088 0.000002013 -0.000000382 30 6 -0.000000135 0.000001148 -0.000000558 31 6 -0.000000300 0.000001786 -0.000000159 32 1 0.000000262 -0.000001297 -0.000002015 33 1 0.000000070 -0.000001402 0.000001315 34 1 0.000000223 -0.000002379 0.000000806 35 1 -0.000000081 0.000001947 -0.000002267 36 1 0.000000010 0.000001436 -0.000002700 37 1 0.000000148 0.000000684 -0.000003824 38 1 -0.000000254 0.000001411 0.000001642 39 1 -0.000000328 0.000002689 0.000000578 40 1 0.000000223 -0.000001457 -0.000000786 41 1 -0.000000393 0.000003222 0.000000488 42 1 0.000000173 -0.000002901 0.000003123 43 1 0.000000480 -0.000003475 -0.000001861 44 1 -0.000000443 0.000001028 0.000005638 45 1 0.000000355 -0.000002366 -0.000001410 46 1 -0.000000156 0.000001901 -0.000000566 47 1 0.000000169 -0.000001096 -0.000000967 48 1 -0.000000347 0.000003176 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001528 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 0.000000039 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.46D-11 DEPred=-1.43D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.42001122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30502 0.69498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 0.00000 1.89111 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.762739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699192 2.560512 2 9 0 -3.564200 -1.141140 1.726117 3 9 0 -6.997825 -1.095858 -1.446826 4 8 0 -0.865136 0.299105 -1.248619 5 7 0 -2.138684 2.031013 0.744903 6 7 0 1.551831 -1.018684 0.226077 7 7 0 -1.836905 2.740396 -0.362825 8 7 0 -3.519357 3.728118 0.763301 9 7 0 8.662034 0.908777 -1.677663 10 6 0 -1.555351 -0.206455 -0.134779 11 6 0 -0.883254 -1.559373 0.254229 12 6 0 -1.436223 0.798078 1.034080 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800259 -2.502907 -0.946772 15 6 0 0.480488 -1.380396 0.864380 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507677 -0.230943 -1.770222 18 6 0 2.651607 -0.963625 1.052157 19 6 0 -5.296486 -1.126417 0.164181 20 6 0 -4.838470 -0.441989 -2.116405 21 6 0 -3.143249 2.630363 1.400123 22 6 0 2.402605 -1.301812 2.359315 23 6 0 -5.711751 -0.886719 -1.136789 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694761 3.745799 -0.308718 26 6 0 5.110004 -0.509811 1.272888 27 6 0 4.036723 -0.229545 -0.871129 28 6 0 6.322520 -0.131791 0.722079 29 6 0 5.244366 0.149961 -1.433822 30 6 0 6.396696 0.200976 -0.638268 31 6 0 7.645467 0.591182 -1.211232 32 1 0 -1.524012 -2.012516 1.016872 33 1 0 -0.379407 1.029943 1.189495 34 1 0 -1.852705 0.390279 1.955065 35 1 0 -0.145845 -2.084455 -1.712892 36 1 0 -1.791228 -2.664027 -1.378802 37 1 0 -0.399243 -3.470724 -0.634991 38 1 0 -1.068408 1.252705 -1.303734 39 1 0 -2.801787 0.108824 -2.519677 40 1 0 -5.983362 -1.475473 0.925897 41 1 0 -5.196848 -0.267897 -3.124662 42 1 0 -3.555729 2.243188 2.321513 43 1 0 3.085090 -1.341505 3.196203 44 1 0 -2.716510 4.514514 -1.069107 45 1 0 5.073551 -0.764625 2.326793 46 1 0 3.139909 -0.270843 -1.478755 47 1 0 7.214246 -0.092789 1.338421 48 1 0 5.301338 0.407601 -2.486081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055910 3.613506 6.179988 2.931819 0.000000 6 N 2.560020 5.332812 8.712129 3.122983 4.815572 7 N 5.912197 4.734295 6.521274 2.772881 1.349577 8 N 7.136051 4.963738 6.344694 4.780256 2.187867 9 N 9.345860 12.855686 15.789333 9.556293 11.125815 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918416 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388113 5.657663 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937862 3.808898 6.070223 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124281 5.859809 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636038 11.128795 5.189849 6.622876 25 C 7.053721 5.364573 6.576724 4.013807 2.088021 26 C 4.698071 8.708950 12.423358 6.535643 7.699223 27 C 4.973002 8.083979 11.083464 4.944713 6.771804 28 C 6.072588 9.988699 13.530159 7.465368 8.733283 29 C 6.289889 9.446850 12.305425 6.114127 7.924306 30 C 6.761257 10.325263 13.481423 7.288097 8.838265 31 C 8.185532 11.716893 14.742035 8.515695 10.081130 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256703 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939816 6.928041 2.532644 5.191265 36 H 4.786750 3.886275 5.438055 3.107208 5.164711 37 H 3.830542 4.584621 7.059770 3.847753 5.932864 38 H 5.192015 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843716 3.436313 6.098987 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168657 6.683604 44 H 7.988066 6.365396 7.067433 4.607547 3.129264 45 H 4.428415 8.666794 12.651800 7.013066 7.895208 46 H 4.905287 7.481557 10.171299 4.051936 6.173065 47 H 6.770904 10.836247 14.517118 8.492512 9.609376 48 H 7.114108 9.936748 12.434221 6.290348 8.272161 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608832 10.738312 12.739438 0.000000 10 C 3.231797 2.969042 4.488288 10.393228 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589145 2.425797 3.605261 10.456605 1.545803 13 C 4.669999 3.409158 4.386776 11.831899 1.533403 14 C 3.018414 5.376603 7.010244 10.085077 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520078 4.296380 4.661410 12.931003 2.574527 17 C 5.495850 3.687967 4.700323 12.223313 2.546930 18 C 1.376571 5.989047 7.757363 6.861708 4.436284 19 C 6.849445 5.215236 5.204194 14.225846 3.864169 20 C 6.830501 4.712962 5.236655 13.575002 3.842030 21 C 6.061165 2.196960 1.323656 12.320769 3.595119 22 C 2.314019 6.459330 7.932030 7.769449 4.804761 23 C 7.391511 5.363713 5.451023 14.495587 4.329254 24 C 2.453373 6.717380 8.618588 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785563 4.116895 26 C 3.743709 7.842126 9.627336 4.830638 6.819128 27 C 2.828655 6.601395 8.684976 4.831126 5.640393 28 C 4.877712 8.717952 10.571809 3.509255 7.924685 29 C 4.213764 7.615890 9.717685 3.509376 6.931860 30 C 5.070245 8.620714 10.617592 2.590961 7.978381 31 C 6.464513 9.759830 11.764032 1.162684 9.297850 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975690 2.731235 4.161860 9.485934 2.159913 34 H 4.070067 3.300896 3.916529 11.136664 2.193617 35 H 2.788830 5.287868 7.162270 9.302656 2.829140 36 H 4.056948 5.499280 6.959493 11.051015 2.764578 37 H 3.249712 6.381141 7.969546 10.118000 3.498893 38 H 3.790143 1.920709 4.050612 9.743696 1.932024 39 H 5.269196 3.536691 4.938840 11.522504 2.709380 40 H 7.581394 6.052063 5.759784 15.064886 4.726809 41 H 7.572041 5.288363 5.822230 13.983811 4.712078 42 H 6.412319 3.226026 2.152757 12.924697 4.004451 43 H 3.358086 7.318103 8.674031 7.740843 5.823871 44 H 7.107216 2.102387 2.149581 11.951692 4.950637 45 H 4.108536 8.202050 9.821778 5.631443 7.093182 46 H 2.446979 5.922967 8.084821 5.650215 4.884248 47 H 5.844445 9.635585 11.407906 3.492276 8.893203 48 H 4.842406 7.804143 9.969402 3.492706 7.274604 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581607 7.045897 5.325874 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679872 8.326092 6.620463 4.728341 27 C 5.219296 5.885488 7.081130 5.345118 4.121074 28 C 7.360711 7.820492 9.434409 7.690335 5.975667 29 C 6.581722 7.151284 8.351133 6.619095 5.506201 30 C 7.542749 8.031681 9.450554 7.694305 6.305569 31 C 8.916925 9.357421 10.751292 8.998534 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629557 5.707341 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818380 8.580521 6.945466 4.859429 46 H 4.566113 5.328969 6.253277 4.559610 3.714015 47 H 8.300353 8.701545 10.409953 8.675429 6.872127 48 H 7.044677 7.611750 8.613062 6.933255 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286137 6.827752 4.503041 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469647 9.267845 9.165724 25 C 4.878312 4.314082 7.253572 5.543564 5.039920 26 C 9.117098 9.143452 2.509658 10.483533 10.510187 27 C 8.136407 7.597785 2.481219 9.433188 8.964647 28 C 10.316846 10.141705 3.778426 11.674838 11.520457 29 C 9.457599 8.766784 3.760659 10.737426 10.123236 30 C 10.474944 9.978201 4.270776 11.795610 11.350210 31 C 11.821732 11.197365 5.699034 13.127683 12.559278 32 H 2.736695 3.857049 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630458 5.466153 5.742717 34 H 2.891523 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003216 5.342257 4.126970 3.842811 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781833 7.101122 4.363319 5.343287 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764072 4.861776 7.957791 6.324348 5.492401 45 H 9.227916 9.524066 2.744105 10.599314 10.867119 46 H 7.388449 6.654092 2.669063 8.637361 8.005649 47 H 11.240174 11.164335 4.653813 12.608158 12.542955 48 H 9.807950 8.861091 4.628225 11.031364 10.182052 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831964 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590005 7.959530 0.000000 26 C 8.831369 3.022846 11.093195 1.402964 9.029178 27 C 8.055412 3.775693 9.774210 1.402382 7.837892 28 C 9.883827 4.406271 12.200368 2.424425 9.869631 29 C 9.194331 4.956927 11.009061 2.425332 8.787812 30 C 10.053235 5.215040 12.167419 2.801321 9.763656 31 C 11.286002 6.619655 13.438935 4.229598 10.848339 32 H 4.932052 4.210176 4.841779 5.685541 6.023790 33 H 3.200708 3.813811 6.125282 4.665770 3.870579 34 H 2.644134 4.597201 5.107104 6.059900 4.134403 35 H 6.395687 4.867237 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311368 6.390268 6.561046 37 H 6.992463 4.639008 5.928881 5.348562 7.579846 38 H 3.676106 5.656096 5.115235 5.628945 3.138567 39 H 4.673285 7.271874 3.372147 7.420731 4.257627 40 H 5.014880 8.509365 2.162193 9.983306 6.292921 41 H 5.752465 9.428397 2.144692 9.837585 5.504520 42 H 1.081204 6.933268 5.138541 8.219869 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460013 44 H 3.135160 8.472843 6.176517 8.523590 1.081474 45 H 8.938707 2.724625 11.328462 2.165072 9.361438 46 H 7.495533 4.041941 8.879646 2.146511 7.179539 47 H 10.709672 5.065160 13.184778 3.407462 10.753429 48 H 9.557945 5.899373 11.170675 3.408667 8.934320 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701880 5.033357 6.817913 6.267613 7.067071 34 H 7.053712 6.561777 8.284149 7.868336 8.649500 35 H 6.246466 4.652217 7.182042 5.841649 7.013049 36 H 7.700591 6.336358 8.755503 7.577673 8.706247 37 H 6.539022 5.498981 7.627071 6.752615 7.724389 38 H 6.922299 5.333533 7.787591 6.409686 7.568142 39 H 8.795606 7.042543 9.686065 8.119196 9.389371 40 H 11.140721 10.255912 12.380701 11.587587 12.590590 41 H 11.208397 9.504668 12.145443 10.585485 11.866435 42 H 9.152789 8.599575 10.284869 9.794172 10.582141 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590782 8.255389 10.319911 9.086137 10.091718 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387765 3.255224 0.000000 34 H 10.014044 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030420 2.473889 4.856454 4.871169 1.774211 38 H 8.739438 4.031682 2.596255 3.461022 3.486426 39 H 10.539914 4.317403 4.524858 4.582934 3.537711 40 H 13.949314 4.492493 6.144177 4.647853 6.435113 41 H 13.012466 5.803940 6.595762 6.117198 5.550280 42 H 11.860700 4.892952 3.583636 2.543196 6.828779 43 H 6.630068 5.142331 4.653320 5.377855 5.923692 44 H 11.080762 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852237 7.031715 6.730758 46 H 4.595074 5.568998 4.604040 6.095440 3.760344 47 H 2.674790 8.952425 7.677648 9.100726 8.212684 48 H 2.674674 8.044443 6.794706 8.420476 6.039865 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929329 6.131867 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344255 4.655061 43 H 6.816025 5.599303 6.650632 8.332470 9.349281 44 H 7.244550 8.325996 3.662061 4.639130 7.108608 45 H 8.028969 6.785765 7.414446 9.288279 11.167952 46 H 5.482101 4.845283 4.479036 6.044122 9.511443 47 H 9.751570 8.559790 8.797369 10.735291 13.276251 48 H 7.808038 7.138947 6.533438 8.108700 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766180 4.166474 9.281400 0.000000 45 H 11.638136 9.138460 2.245583 10.004324 0.000000 46 H 8.497678 8.099009 4.796306 7.573975 4.297090 47 H 13.190338 11.064159 4.696868 11.209074 2.451696 48 H 10.539260 10.243533 6.345035 9.119234 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636295390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2827 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000438 -0.000002909 -0.000001905 2 9 0.000000301 -0.000002231 -0.000000705 3 9 -0.000000103 0.000001190 -0.000000224 4 8 -0.000000206 0.000001325 0.000000565 5 7 -0.000000103 -0.000001040 0.000002819 6 7 0.000000141 -0.000000162 -0.000001261 7 7 -0.000000146 0.000000289 0.000003411 8 7 -0.000000104 -0.000001229 0.000004896 9 7 -0.000000280 0.000002455 0.000000009 10 6 0.000000018 0.000000019 0.000000076 11 6 0.000000090 -0.000000370 -0.000001595 12 6 0.000000091 -0.000001333 0.000001210 13 6 -0.000000023 0.000000341 -0.000000007 14 6 0.000000034 0.000001000 -0.000002661 15 6 0.000000231 -0.000000981 -0.000001529 16 6 0.000000087 -0.000000800 -0.000000430 17 6 -0.000000225 0.000001783 0.000000298 18 6 0.000000146 -0.000001066 -0.000001367 19 6 0.000000096 -0.000000550 -0.000000492 20 6 -0.000000249 0.000002094 0.000000242 21 6 -0.000000032 -0.000001735 0.000003516 22 6 0.000000377 -0.000002579 -0.000001694 23 6 -0.000000114 0.000000908 -0.000000150 24 6 0.000000090 -0.000000325 -0.000001073 25 6 -0.000000348 0.000000216 0.000004765 26 6 0.000000200 -0.000001145 -0.000001139 27 6 -0.000000093 0.000001232 -0.000000706 28 6 0.000000115 -0.000000433 -0.000000868 29 6 -0.000000200 0.000001946 -0.000000404 30 6 -0.000000115 0.000001128 -0.000000522 31 6 -0.000000211 0.000001851 -0.000000207 32 1 0.000000257 -0.000001285 -0.000001990 33 1 0.000000094 -0.000001399 0.000001337 34 1 0.000000227 -0.000002378 0.000000795 35 1 -0.000000096 0.000001935 -0.000002255 36 1 -0.000000009 0.000001444 -0.000002705 37 1 0.000000137 0.000000682 -0.000003814 38 1 -0.000000264 0.000001423 0.000001684 39 1 -0.000000337 0.000002690 0.000000598 40 1 0.000000219 -0.000001467 -0.000000798 41 1 -0.000000397 0.000003228 0.000000480 42 1 0.000000183 -0.000002902 0.000003102 43 1 0.000000494 -0.000003483 -0.000001842 44 1 -0.000000427 0.000001025 0.000005631 45 1 0.000000355 -0.000002351 -0.000001428 46 1 -0.000000167 0.000001871 -0.000000602 47 1 0.000000180 -0.000001082 -0.000000944 48 1 -0.000000352 0.000003159 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001527 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 0.000000019 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= -2.00D-11 DEPred=-2.76D-11 R= 7.24D-01 Trust test= 7.24D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.67383894D-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: 0.69026 0.30974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 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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=-3.477904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699193 2.560508 2 9 0 -3.564199 -1.141143 1.726115 3 9 0 -6.997826 -1.095857 -1.446826 4 8 0 -0.865137 0.299108 -1.248620 5 7 0 -2.138686 2.031012 0.744907 6 7 0 1.551832 -1.018684 0.226074 7 7 0 -1.836909 2.740398 -0.362820 8 7 0 -3.519360 3.728116 0.763311 9 7 0 8.662039 0.908769 -1.677662 10 6 0 -1.555351 -0.206453 -0.134780 11 6 0 -0.883254 -1.559372 0.254225 12 6 0 -1.436223 0.798077 1.034081 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800258 -2.502904 -0.946778 15 6 0 0.480489 -1.380395 0.864377 16 6 0 -3.962136 -0.902171 0.458139 17 6 0 -3.507678 -0.230940 -1.770222 18 6 0 2.651607 -0.963624 1.052155 19 6 0 -5.296486 -1.126418 0.164181 20 6 0 -4.838472 -0.441986 -2.116404 21 6 0 -3.143250 2.630361 1.400130 22 6 0 2.402605 -1.301812 2.359312 23 6 0 -5.711751 -0.886718 -1.136789 24 6 0 3.948693 -0.565169 0.487649 25 6 0 -2.694766 3.745800 -0.308709 26 6 0 5.110000 -0.509791 1.272892 27 6 0 4.036729 -0.229565 -0.871135 28 6 0 6.322518 -0.131774 0.722084 29 6 0 5.244373 0.149939 -1.433827 30 6 0 6.396699 0.200972 -0.638268 31 6 0 7.645471 0.591176 -1.211231 32 1 0 -1.524012 -2.012517 1.016867 33 1 0 -0.379408 1.029943 1.189495 34 1 0 -1.852704 0.390276 1.955065 35 1 0 -0.145844 -2.084449 -1.712897 36 1 0 -1.791227 -2.664023 -1.378808 37 1 0 -0.399241 -3.470721 -0.634999 38 1 0 -1.068411 1.252708 -1.303733 39 1 0 -2.801788 0.108828 -2.519677 40 1 0 -5.983362 -1.475476 0.925896 41 1 0 -5.196850 -0.267892 -3.124661 42 1 0 -3.555727 2.243184 2.321520 43 1 0 3.085089 -1.341507 3.196200 44 1 0 -2.716516 4.514516 -1.069097 45 1 0 5.073543 -0.764588 2.326801 46 1 0 3.139919 -0.270877 -1.478765 47 1 0 7.214239 -0.092756 1.338431 48 1 0 5.301350 0.407563 -2.486090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055908 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122985 4.815574 7 N 5.912195 4.734294 6.521272 2.772882 1.349577 8 N 7.136048 4.963737 6.344695 4.780257 2.187867 9 N 9.345860 12.855689 15.789338 9.556299 11.125822 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417631 2.906574 14 C 3.918417 4.078985 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254757 9.968648 4.388114 5.657663 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937858 3.808898 6.070224 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124281 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128796 5.189852 6.622878 25 C 7.053719 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708946 12.423357 6.535641 7.699214 27 C 4.973003 8.083984 11.083469 4.944723 6.771820 28 C 6.072587 9.988697 13.530158 7.465368 8.733277 29 C 6.289889 9.446855 12.305431 6.114137 7.924322 30 C 6.761257 10.325264 13.481426 7.288102 8.838270 31 C 8.185532 11.716895 14.742040 8.515700 10.081137 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939816 6.928042 2.532644 5.191266 36 H 4.786750 3.886276 5.438056 3.107208 5.164711 37 H 3.830544 4.584622 7.059771 3.847753 5.932864 38 H 5.192015 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843712 3.436313 6.098989 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168657 6.683603 44 H 7.988065 6.365395 7.067431 4.607547 3.129264 45 H 4.428415 8.666787 12.651796 7.013060 7.895189 46 H 4.905288 7.481565 10.171307 4.051954 6.173093 47 H 6.770904 10.836242 14.517117 8.492510 9.609364 48 H 7.114109 9.936756 12.434230 6.290363 8.272186 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738323 12.739448 0.000000 10 C 3.231798 2.969042 4.488289 10.393232 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589146 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409157 4.386776 11.831903 1.533403 14 C 3.018413 5.376603 7.010244 10.085076 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296379 4.661409 12.931007 2.574527 17 C 5.495851 3.687966 4.700324 12.223319 2.546930 18 C 1.376571 5.989049 7.757363 6.861708 4.436284 19 C 6.849445 5.215234 5.204194 14.225850 3.864169 20 C 6.830502 4.712961 5.236656 13.575007 3.842030 21 C 6.061166 2.196960 1.323656 12.320776 3.595120 22 C 2.314018 6.459330 7.932028 7.769449 4.804760 23 C 7.391512 5.363711 5.451023 14.495591 4.329254 24 C 2.453373 6.717384 8.618590 5.392281 5.550729 25 C 6.404677 1.322755 1.352588 11.785575 4.116895 26 C 3.743710 7.842119 9.627325 4.830638 6.819125 27 C 2.828655 6.601415 8.684995 4.831126 5.640401 28 C 4.877713 8.717948 10.571802 3.509255 7.924684 29 C 4.213764 7.615910 9.717705 3.509375 6.931868 30 C 5.070246 8.620723 10.617599 2.590961 7.978384 31 C 6.464513 9.759840 11.764041 1.162684 9.297854 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975691 2.731236 4.161859 9.485938 2.159913 34 H 4.070067 3.300896 3.916529 11.136668 2.193617 35 H 2.788829 5.287869 7.162271 9.302656 2.829140 36 H 4.056948 5.499280 6.959494 11.051014 2.764578 37 H 3.249711 6.381141 7.969546 10.117997 3.498893 38 H 3.790146 1.920709 4.050613 9.743705 1.932024 39 H 5.269197 3.536690 4.938842 11.522510 2.709380 40 H 7.581395 6.052062 5.759784 15.064889 4.726809 41 H 7.572042 5.288362 5.822231 13.983817 4.712078 42 H 6.412319 3.226026 2.152757 12.924702 4.004452 43 H 3.358086 7.318103 8.674029 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951706 4.950637 45 H 4.108536 8.202032 9.821755 5.631443 7.093175 46 H 2.446980 5.922999 8.084853 5.650215 4.884262 47 H 5.844445 9.635575 11.407891 3.492276 8.893200 48 H 4.842406 7.804174 9.969433 3.492706 7.274615 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111301 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581608 7.045898 5.325874 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679864 8.326090 6.620467 4.728341 27 C 5.219297 5.885500 7.081137 5.345114 4.121075 28 C 7.360711 7.820487 9.434408 7.690338 5.975668 29 C 6.581723 7.151295 8.351140 6.619091 5.506202 30 C 7.542750 8.031685 9.450557 7.694305 6.305570 31 C 8.916926 9.357425 10.751296 8.998533 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920043 6.387467 5.616461 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818365 8.580515 6.945474 4.859429 46 H 4.566114 5.328990 6.253289 4.559600 3.714016 47 H 8.300353 8.701535 10.409950 8.675435 6.872128 48 H 7.044678 7.611767 8.613072 6.933248 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286139 6.827751 4.503042 4.967807 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797895 1.469648 9.267846 9.165726 25 C 4.878311 4.314082 7.253573 5.543562 5.039920 26 C 9.117096 9.143450 2.509658 10.483531 10.510186 27 C 8.136413 7.597792 2.481219 9.433193 8.964653 28 C 10.316845 10.141705 3.778426 11.674837 11.520457 29 C 9.457604 8.766792 3.760660 10.737432 10.123243 30 C 10.474947 9.978205 4.270776 11.795613 11.350214 31 C 11.821735 11.197369 5.699034 13.127686 12.559283 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487296 3.630457 5.466153 5.742717 34 H 2.891524 4.123422 4.789271 4.167405 5.117063 35 H 4.547006 3.839364 4.089926 5.565102 4.988112 36 H 3.345347 3.003216 5.342257 4.126971 3.842811 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781835 7.101120 4.363321 5.343290 43 H 7.573202 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957793 6.324346 5.492400 45 H 9.227910 9.524061 2.744105 10.599309 10.867115 46 H 7.388458 6.654104 2.669064 8.637370 8.005659 47 H 11.240171 11.164333 4.653813 12.608155 12.542954 48 H 9.807959 8.861102 4.628225 11.031372 10.182062 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831965 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590004 7.959534 0.000000 26 C 8.831358 3.022845 11.093193 1.402964 9.029169 27 C 8.055428 3.775694 9.774216 1.402382 7.837913 28 C 9.883820 4.406270 12.200368 2.424425 9.869626 29 C 9.194348 4.956927 11.009067 2.425332 8.787835 30 C 10.053240 5.215039 12.167423 2.801321 9.763665 31 C 11.286008 6.619654 13.438939 4.229598 10.848350 32 H 4.932053 4.210176 4.841779 5.685542 6.023789 33 H 3.200708 3.813810 6.125282 4.665771 3.870579 34 H 2.644133 4.597199 5.107105 6.059900 4.134403 35 H 6.395688 4.867238 5.722393 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390268 6.561046 37 H 6.992463 4.639009 5.928881 5.348561 7.579847 38 H 3.676107 5.656097 5.115234 5.628948 3.138568 39 H 4.673287 7.271874 3.372147 7.420733 4.257628 40 H 5.014880 8.509364 2.162193 9.983307 6.292919 41 H 5.752467 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933264 5.138543 8.219869 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472843 6.176515 8.523595 1.081474 45 H 8.938685 2.724624 11.328457 2.165072 9.361417 46 H 7.495561 4.041942 8.879655 2.146511 7.179573 47 H 10.709657 5.065159 13.184776 3.407462 10.753416 48 H 9.557971 5.899373 11.170684 3.408667 8.934354 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701871 5.033371 6.817907 6.267626 7.067074 34 H 7.053704 6.561786 8.284143 7.868346 8.649502 35 H 6.246470 4.652212 7.182046 5.841645 7.013049 36 H 7.700595 6.336355 8.755506 7.577670 8.706247 37 H 6.539028 5.498971 7.627076 6.752606 7.724387 38 H 6.922295 5.333548 7.787590 6.409702 7.568149 39 H 8.795605 7.042551 9.686065 8.119204 9.389375 40 H 11.140719 10.255917 12.380700 11.587592 12.590592 41 H 11.208396 9.504674 12.145444 10.585492 11.866439 42 H 9.152777 8.599589 10.284860 9.794186 10.582144 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590773 8.255412 10.319907 9.086161 10.091728 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387769 3.255224 0.000000 34 H 10.014046 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030417 2.473889 4.856455 4.871169 1.774211 38 H 8.739446 4.031682 2.596255 3.461022 3.486426 39 H 10.539920 4.317402 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647854 6.435114 41 H 13.012471 5.803940 6.595762 6.117198 5.550281 42 H 11.860704 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653319 5.377852 5.923692 44 H 11.080775 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852220 7.031700 6.730765 46 H 4.595074 5.568998 4.604064 6.095458 3.760333 47 H 2.674790 8.952425 7.677637 9.100716 8.212690 48 H 2.674674 8.044443 6.794725 8.420490 6.039857 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394261 7.166109 4.506689 5.344257 4.655062 43 H 6.816026 5.599303 6.650633 8.332469 9.349279 44 H 7.244550 8.325997 3.662061 4.639131 7.108606 45 H 8.028976 6.785778 7.414436 9.288275 11.167946 46 H 5.482093 4.845266 4.479062 6.044134 9.511451 47 H 9.751575 8.559799 8.797364 10.735290 13.276248 48 H 7.808032 7.138933 6.533460 8.108713 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766179 4.166474 9.281400 0.000000 45 H 11.638132 9.138437 2.245582 10.004303 0.000000 46 H 8.497688 8.099034 4.796306 7.574011 4.297090 47 H 13.190337 11.064143 4.696868 11.209061 2.451696 48 H 10.539270 10.243556 6.345035 9.119271 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634682028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1339 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2621 2168. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000446 -0.000002908 -0.000001949 2 9 0.000000301 -0.000002224 -0.000000736 3 9 -0.000000131 0.000001187 -0.000000229 4 8 -0.000000162 0.000001355 0.000000572 5 7 -0.000000038 -0.000001004 0.000002703 6 7 0.000000109 -0.000000175 -0.000001267 7 7 -0.000000250 0.000000282 0.000003513 8 7 -0.000000153 -0.000001109 0.000004836 9 7 -0.000000324 0.000002446 0.000000032 10 6 -0.000000019 0.000000036 0.000000072 11 6 0.000000129 -0.000000358 -0.000001565 12 6 0.000000086 -0.000001288 0.000001207 13 6 -0.000000048 0.000000315 -0.000000007 14 6 0.000000032 0.000001018 -0.000002658 15 6 0.000000187 -0.000000979 -0.000001534 16 6 0.000000120 -0.000000802 -0.000000404 17 6 -0.000000223 0.000001785 0.000000303 18 6 0.000000197 -0.000001061 -0.000001350 19 6 0.000000085 -0.000000548 -0.000000487 20 6 -0.000000256 0.000002091 0.000000234 21 6 0.000000031 -0.000001856 0.000003535 22 6 0.000000402 -0.000002562 -0.000001693 23 6 -0.000000091 0.000000912 -0.000000157 24 6 0.000000103 -0.000000325 -0.000001052 25 6 -0.000000259 0.000000152 0.000004732 26 6 0.000000172 -0.000001169 -0.000001146 27 6 -0.000000124 0.000001230 -0.000000637 28 6 0.000000086 -0.000000471 -0.000000790 29 6 -0.000000284 0.000001964 -0.000000455 30 6 -0.000000162 0.000001101 -0.000000465 31 6 -0.000000019 0.000001913 -0.000000304 32 1 0.000000260 -0.000001284 -0.000001992 33 1 0.000000088 -0.000001414 0.000001342 34 1 0.000000228 -0.000002383 0.000000800 35 1 -0.000000096 0.000001929 -0.000002262 36 1 -0.000000015 0.000001443 -0.000002711 37 1 0.000000136 0.000000680 -0.000003815 38 1 -0.000000251 0.000001402 0.000001685 39 1 -0.000000345 0.000002683 0.000000604 40 1 0.000000211 -0.000001466 -0.000000795 41 1 -0.000000396 0.000003224 0.000000484 42 1 0.000000148 -0.000002914 0.000003161 43 1 0.000000511 -0.000003483 -0.000001831 44 1 -0.000000436 0.000001033 0.000005636 45 1 0.000000353 -0.000002376 -0.000001452 46 1 -0.000000187 0.000001889 -0.000000626 47 1 0.000000199 -0.000001103 -0.000000949 48 1 -0.000000350 0.000003190 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000023 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= 2.18D-11 DEPred=-3.48D-12 R=-6.28D+00 Trust test=-6.28D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.16780441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38731 0.61269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 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1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 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1.92677 A55 2.14387 0.00000 0.00000 -0.00000 0.00000 2.14387 A56 2.21252 0.00000 -0.00000 0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 0.00000 -0.00000 2.06894 A61 2.08475 0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 -0.00000 0.00000 2.12298 A68 2.15831 0.00000 -0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 0.00000 2.07154 A72 2.11046 0.00000 -0.00000 0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 0.00000 -0.00000 0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 -0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 D10 -0.98433 0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00000 0.00000 -3.13787 D24 0.00519 -0.00000 -0.00000 0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 -0.00000 -0.00000 -0.00000 -0.92488 D31 1.24384 -0.00000 -0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 0.00000 -0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 0.00000 -0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00000 -0.00000 -0.00000 -0.82667 D35 1.22151 0.00000 -0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 -0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 -0.00000 -0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 0.00000 -0.00000 -0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 -0.00000 0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 -0.00000 0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 -0.00000 0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.537814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560511 2 9 0 -3.564200 -1.141142 1.726116 3 9 0 -6.997825 -1.095859 -1.446828 4 8 0 -0.865136 0.299108 -1.248619 5 7 0 -2.138687 2.031012 0.744905 6 7 0 1.551832 -1.018684 0.226076 7 7 0 -1.836908 2.740398 -0.362822 8 7 0 -3.519361 3.728116 0.763305 9 7 0 8.662037 0.908769 -1.677664 10 6 0 -1.555351 -0.206454 -0.134779 11 6 0 -0.883254 -1.559372 0.254228 12 6 0 -1.436224 0.798078 1.034081 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502905 -0.946775 15 6 0 0.480489 -1.380394 0.864379 16 6 0 -3.962136 -0.902171 0.458139 17 6 0 -3.507677 -0.230941 -1.770222 18 6 0 2.651607 -0.963623 1.052156 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838470 -0.441988 -2.116405 21 6 0 -3.143252 2.630361 1.400127 22 6 0 2.402605 -1.301809 2.359314 23 6 0 -5.711750 -0.886719 -1.136790 24 6 0 3.948693 -0.565168 0.487650 25 6 0 -2.694765 3.745800 -0.308713 26 6 0 5.110003 -0.509803 1.272889 27 6 0 4.036726 -0.229554 -0.871132 28 6 0 6.322520 -0.131785 0.722081 29 6 0 5.244369 0.149950 -1.433824 30 6 0 6.396699 0.200972 -0.638269 31 6 0 7.645469 0.591176 -1.211233 32 1 0 -1.524012 -2.012516 1.016870 33 1 0 -0.379408 1.029944 1.189496 34 1 0 -1.852706 0.390278 1.955065 35 1 0 -0.145844 -2.084451 -1.712894 36 1 0 -1.791227 -2.664025 -1.378804 37 1 0 -0.399241 -3.470722 -0.634994 38 1 0 -1.068410 1.252707 -1.303733 39 1 0 -2.801787 0.108827 -2.519677 40 1 0 -5.983362 -1.475476 0.925895 41 1 0 -5.196848 -0.267894 -3.124662 42 1 0 -3.555731 2.243185 2.321516 43 1 0 3.085090 -1.341502 3.196202 44 1 0 -2.716515 4.514515 -1.069101 45 1 0 5.073548 -0.764610 2.326796 46 1 0 3.139913 -0.270857 -1.478759 47 1 0 7.214244 -0.092777 1.338425 48 1 0 5.301344 0.407584 -2.486085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055908 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815574 7 N 5.912195 4.734295 6.521273 2.772882 1.349577 8 N 7.136048 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855689 15.789335 9.556297 11.125822 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918417 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657664 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937859 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124280 5.859808 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128795 5.189851 6.622879 25 C 7.053718 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708949 12.423358 6.535643 7.699221 27 C 4.973003 8.083982 11.083466 4.944718 6.771813 28 C 6.072587 9.988700 13.530159 7.465369 8.733283 29 C 6.289889 9.446853 12.305427 6.114132 7.924315 30 C 6.761257 10.325264 13.481424 7.288100 8.838270 31 C 8.185532 11.716895 14.742037 8.515698 10.081137 32 H 2.767225 2.329097 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393037 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939816 6.928041 2.532644 5.191266 36 H 4.786751 3.886275 5.438055 3.107208 5.164711 37 H 3.830544 4.584621 7.059771 3.847753 5.932864 38 H 5.192014 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843713 3.436312 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103298 6.168656 6.683603 44 H 7.988064 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666792 12.651799 7.013064 7.895202 46 H 4.905287 7.481561 10.171302 4.051944 6.173079 47 H 6.770904 10.836246 14.517118 8.492512 9.609374 48 H 7.114108 9.936752 12.434225 6.290355 8.272175 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738320 12.739448 0.000000 10 C 3.231798 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589146 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409157 4.386775 11.831902 1.533403 14 C 3.018413 5.376603 7.010244 10.085076 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661409 12.931006 2.574527 17 C 5.495851 3.687967 4.700322 12.223316 2.546930 18 C 1.376571 5.989048 7.757365 6.861708 4.436284 19 C 6.849445 5.215236 5.204193 14.225848 3.864169 20 C 6.830502 4.712962 5.236654 13.575004 3.842030 21 C 6.061166 2.196960 1.323656 12.320777 3.595119 22 C 2.314019 6.459329 7.932029 7.769449 4.804760 23 C 7.391512 5.363713 5.451022 14.495589 4.329254 24 C 2.453373 6.717383 8.618591 5.392281 5.550729 25 C 6.404677 1.322755 1.352588 11.785573 4.116895 26 C 3.743709 7.842125 9.627334 4.830638 6.819127 27 C 2.828655 6.601406 8.684986 4.831126 5.640397 28 C 4.877712 8.717953 10.571810 3.509255 7.924685 29 C 4.213764 7.615901 9.717697 3.509376 6.931864 30 C 5.070245 8.620721 10.617599 2.590961 7.978383 31 C 6.464513 9.759838 11.764040 1.162684 9.297853 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975692 2.731235 4.161859 9.485939 2.159913 34 H 4.070068 3.300896 3.916529 11.136668 2.193617 35 H 2.788829 5.287869 7.162271 9.302655 2.829140 36 H 4.056948 5.499281 6.959493 11.051013 2.764578 37 H 3.249710 6.381142 7.969546 10.117997 3.498893 38 H 3.790145 1.920709 4.050612 9.743702 1.932024 39 H 5.269196 3.536691 4.938840 11.522507 2.709380 40 H 7.581395 6.052063 5.759783 15.064888 4.726809 41 H 7.572041 5.288363 5.822229 13.983814 4.712078 42 H 6.412320 3.226026 2.152757 12.924704 4.004451 43 H 3.358086 7.318102 8.674029 7.740842 5.823870 44 H 7.107218 2.102387 2.149581 11.951703 4.950637 45 H 4.108536 8.202044 9.821771 5.631443 7.093180 46 H 2.446980 5.922982 8.084836 5.650215 4.884254 47 H 5.844445 9.635583 11.407904 3.492276 8.893203 48 H 4.842406 7.804159 9.969419 3.492706 7.274610 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571912 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581609 7.045898 5.325874 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679870 8.326092 6.620464 4.728341 27 C 5.219296 5.885494 7.081134 5.345116 4.121074 28 C 7.360711 7.820492 9.434409 7.690335 5.975667 29 C 6.581722 7.151290 8.351136 6.619092 5.506201 30 C 7.542749 8.031685 9.450556 7.694304 6.305570 31 C 8.916925 9.357425 10.751294 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387466 5.616462 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818375 8.580519 6.945469 4.859429 46 H 4.566113 5.328979 6.253282 4.559605 3.714015 47 H 8.300353 8.701543 10.409953 8.675431 6.872127 48 H 7.044677 7.611759 8.613066 6.933251 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286137 6.827753 4.503041 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469647 9.267846 9.165725 25 C 4.878311 4.314082 7.253573 5.543563 5.039920 26 C 9.117098 9.143451 2.509658 10.483533 10.510187 27 C 8.136410 7.597788 2.481219 9.433191 8.964649 28 C 10.316846 10.141705 3.778426 11.674839 11.520457 29 C 9.457602 8.766788 3.760660 10.737429 10.123239 30 C 10.474946 9.978203 4.270776 11.795612 11.350212 31 C 11.821734 11.197367 5.699034 13.127685 12.559280 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789272 4.167405 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003216 5.342257 4.126970 3.842811 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101122 4.363319 5.343287 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957793 6.324347 5.492401 45 H 9.227914 9.524064 2.744105 10.599313 10.867117 46 H 7.388453 6.654097 2.669063 8.637365 8.005653 47 H 11.240173 11.164335 4.653813 12.608158 12.542955 48 H 9.807954 8.861096 4.628225 11.031367 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831967 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590004 7.959533 0.000000 26 C 8.831367 3.022845 11.093195 1.402964 9.029176 27 C 8.055421 3.775693 9.774212 1.402382 7.837903 28 C 9.883828 4.406271 12.200369 2.424425 9.869632 29 C 9.194341 4.956927 11.009063 2.425332 8.787825 30 C 10.053241 5.215040 12.167421 2.801321 9.763664 31 C 11.286009 6.619655 13.438937 4.229598 10.848348 32 H 4.932052 4.210176 4.841779 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665772 3.870579 34 H 2.644134 4.597200 5.107105 6.059902 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311368 6.390268 6.561046 37 H 6.992462 4.639009 5.928881 5.348560 7.579847 38 H 3.676106 5.656095 5.115235 5.628947 3.138568 39 H 4.673285 7.271873 3.372147 7.420732 4.257627 40 H 5.014880 8.509365 2.162193 9.983307 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933267 5.138541 8.219871 3.149161 43 H 7.602225 1.080621 9.816621 2.946992 8.460011 44 H 3.135160 8.472842 6.176516 8.523594 1.081474 45 H 8.938700 2.724624 11.328460 2.165072 9.361432 46 H 7.495547 4.041941 8.879650 2.146511 7.179555 47 H 10.709670 5.065160 13.184778 3.407462 10.753427 48 H 9.557959 5.899373 11.170678 3.408667 8.934338 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701878 5.033365 6.817913 6.267621 7.067075 34 H 7.053710 6.561782 8.284149 7.868342 8.649503 35 H 6.246467 4.652214 7.182043 5.841646 7.013048 36 H 7.700592 6.336356 8.755503 7.577671 8.706246 37 H 6.539023 5.498975 7.627071 6.752609 7.724386 38 H 6.922298 5.333540 7.787592 6.409694 7.568146 39 H 8.795605 7.042546 9.686065 8.119199 9.389373 40 H 11.140721 10.255914 12.380702 11.587590 12.590591 41 H 11.208397 9.504670 12.145444 10.585488 11.866436 42 H 9.152787 8.599583 10.284869 9.794181 10.582146 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590781 8.255401 10.319912 9.086150 10.091726 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387770 3.255224 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263552 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030417 2.473889 4.856455 4.871169 1.774211 38 H 8.739444 4.031682 2.596254 3.461022 3.486426 39 H 10.539917 4.317403 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647854 6.435113 41 H 13.012468 5.803940 6.595762 6.117198 5.550280 42 H 11.860706 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653319 5.377853 5.923693 44 H 11.080772 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852232 7.031710 6.730760 46 H 4.595074 5.568998 4.604052 6.095449 3.760339 47 H 2.674790 8.952425 7.677646 9.100724 8.212686 48 H 2.674674 8.044442 6.794717 8.420484 6.039861 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655060 43 H 6.816026 5.599304 6.650631 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028972 6.785769 7.414443 9.288277 11.167950 46 H 5.482097 4.845275 4.479048 6.044127 9.511447 47 H 9.751572 8.559792 8.797368 10.735291 13.276251 48 H 7.808035 7.138939 6.533449 8.108706 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766180 4.166474 9.281399 0.000000 45 H 11.638134 9.138453 2.245582 10.004317 0.000000 46 H 8.497682 8.099022 4.796306 7.573992 4.297090 47 H 13.190338 11.064156 4.696868 11.209072 2.451696 48 H 10.539264 10.243546 6.345035 9.119254 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635367804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000444 -0.000002908 -0.000001948 2 9 0.000000296 -0.000002227 -0.000000738 3 9 -0.000000126 0.000001186 -0.000000229 4 8 -0.000000190 0.000001359 0.000000565 5 7 -0.000000012 -0.000001020 0.000002689 6 7 0.000000080 -0.000000174 -0.000001252 7 7 -0.000000246 0.000000264 0.000003509 8 7 -0.000000143 -0.000001092 0.000004817 9 7 -0.000000276 0.000002465 0.000000010 10 6 -0.000000003 0.000000028 0.000000071 11 6 0.000000125 -0.000000366 -0.000001550 12 6 0.000000073 -0.000001281 0.000001213 13 6 -0.000000046 0.000000326 -0.000000002 14 6 0.000000032 0.000001002 -0.000002650 15 6 0.000000192 -0.000000983 -0.000001542 16 6 0.000000122 -0.000000800 -0.000000405 17 6 -0.000000223 0.000001780 0.000000306 18 6 0.000000201 -0.000001057 -0.000001336 19 6 0.000000096 -0.000000548 -0.000000484 20 6 -0.000000254 0.000002092 0.000000236 21 6 0.000000026 -0.000001834 0.000003536 22 6 0.000000390 -0.000002575 -0.000001699 23 6 -0.000000094 0.000000917 -0.000000163 24 6 0.000000100 -0.000000329 -0.000001056 25 6 -0.000000290 0.000000155 0.000004767 26 6 0.000000203 -0.000001149 -0.000001153 27 6 -0.000000100 0.000001236 -0.000000686 28 6 0.000000105 -0.000000440 -0.000000887 29 6 -0.000000185 0.000001960 -0.000000405 30 6 -0.000000100 0.000001120 -0.000000495 31 6 -0.000000225 0.000001845 -0.000000208 32 1 0.000000262 -0.000001284 -0.000002001 33 1 0.000000083 -0.000001409 0.000001338 34 1 0.000000227 -0.000002383 0.000000803 35 1 -0.000000091 0.000001935 -0.000002266 36 1 -0.000000014 0.000001443 -0.000002710 37 1 0.000000136 0.000000682 -0.000003818 38 1 -0.000000254 0.000001402 0.000001681 39 1 -0.000000341 0.000002685 0.000000600 40 1 0.000000212 -0.000001467 -0.000000795 41 1 -0.000000396 0.000003225 0.000000485 42 1 0.000000150 -0.000002915 0.000003163 43 1 0.000000503 -0.000003485 -0.000001836 44 1 -0.000000434 0.000001025 0.000005641 45 1 0.000000350 -0.000002353 -0.000001431 46 1 -0.000000182 0.000001867 -0.000000617 47 1 0.000000171 -0.000001082 -0.000000947 48 1 -0.000000354 0.000003161 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 1.82D-11 DEPred=-3.54D-12 R=-5.14D+00 Trust test=-5.14D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.62723974D-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: 0.73136 0.26864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.940772D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560508 2 9 0 -3.564199 -1.141139 1.726117 3 9 0 -6.997827 -1.095856 -1.446823 4 8 0 -0.865137 0.299105 -1.248621 5 7 0 -2.138683 2.031012 0.744903 6 7 0 1.551831 -1.018684 0.226075 7 7 0 -1.836905 2.740396 -0.362825 8 7 0 -3.519355 3.728118 0.763305 9 7 0 8.662035 0.908778 -1.677660 10 6 0 -1.555351 -0.206455 -0.134780 11 6 0 -0.883255 -1.559374 0.254226 12 6 0 -1.436222 0.798077 1.034079 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800260 -2.502907 -0.946776 15 6 0 0.480488 -1.380397 0.864378 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507679 -0.230942 -1.770222 18 6 0 2.651606 -0.963626 1.052156 19 6 0 -5.296487 -1.126416 0.164183 20 6 0 -4.838472 -0.441988 -2.116404 21 6 0 -3.143246 2.630363 1.400126 22 6 0 2.402605 -1.301816 2.359312 23 6 0 -5.711752 -0.886717 -1.136788 24 6 0 3.948691 -0.565169 0.487650 25 6 0 -2.694761 3.745800 -0.308715 26 6 0 5.110001 -0.509800 1.272891 27 6 0 4.036725 -0.229555 -0.871131 28 6 0 6.322518 -0.131780 0.722083 29 6 0 5.244369 0.149952 -1.433823 30 6 0 6.396697 0.200976 -0.638267 31 6 0 7.645467 0.591183 -1.211230 32 1 0 -1.524013 -2.012518 1.016869 33 1 0 -0.379405 1.029942 1.189493 34 1 0 -1.852703 0.390277 1.955064 35 1 0 -0.145845 -2.084454 -1.712896 36 1 0 -1.791228 -2.664026 -1.378805 37 1 0 -0.399243 -3.470724 -0.634995 38 1 0 -1.068410 1.252705 -1.303736 39 1 0 -2.801788 0.108824 -2.519677 40 1 0 -5.983362 -1.475471 0.925899 41 1 0 -5.196851 -0.267895 -3.124660 42 1 0 -3.555723 2.243188 2.321517 43 1 0 3.085089 -1.341512 3.196200 44 1 0 -2.716511 4.514514 -1.069104 45 1 0 5.073546 -0.764607 2.326798 46 1 0 3.139914 -0.270860 -1.478760 47 1 0 7.214241 -0.092770 1.338428 48 1 0 5.301343 0.407585 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055911 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122984 4.815571 7 N 5.912199 4.734294 6.521272 2.772881 1.349577 8 N 7.136051 4.963737 6.344696 4.780257 2.187867 9 N 9.345860 12.855686 15.789336 9.556295 11.125814 10 C 3.848764 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653919 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918416 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657662 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937861 3.808898 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124282 5.859809 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636037 11.128795 5.189851 6.622874 25 C 7.053722 5.364572 6.576724 4.013808 2.088021 26 C 4.698071 8.708946 12.423357 6.535642 7.699215 27 C 4.973003 8.083980 11.083467 4.944717 6.771809 28 C 6.072587 9.988697 13.530158 7.465368 8.733276 29 C 6.289889 9.446851 12.305428 6.114131 7.924310 30 C 6.761257 10.325262 13.481425 7.288099 8.838263 31 C 8.185532 11.716892 14.742038 8.515697 10.081129 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256705 3.891590 7.434560 2.591227 2.072404 34 H 3.393039 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939817 6.928043 2.532643 5.191265 36 H 4.786749 3.886277 5.438056 3.107207 5.164712 37 H 3.830541 4.584622 7.059771 3.847753 5.932864 38 H 5.192017 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436313 6.098990 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168659 6.683605 44 H 7.988068 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666789 12.651798 7.013063 7.895196 46 H 4.905287 7.481560 10.171304 4.051944 6.173076 47 H 6.770904 10.836243 14.517117 8.492511 9.609366 48 H 7.114108 9.936751 12.434226 6.290354 8.272169 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966898 2.252643 0.000000 9 N 7.608832 10.738313 12.739436 0.000000 10 C 3.231797 2.969042 4.488289 10.393228 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589143 2.425797 3.605261 10.456604 1.545803 13 C 4.669999 3.409157 4.386777 11.831900 1.533403 14 C 3.018414 5.376603 7.010244 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661410 12.931004 2.574527 17 C 5.495851 3.687967 4.700325 12.223316 2.546930 18 C 1.376571 5.989047 7.757362 6.861708 4.436284 19 C 6.849445 5.215235 5.204195 14.225847 3.864169 20 C 6.830502 4.712961 5.236657 13.575005 3.842030 21 C 6.061163 2.196960 1.323656 12.320766 3.595120 22 C 2.314019 6.459331 7.932029 7.769449 4.804761 23 C 7.391512 5.363712 5.451024 14.495589 4.329254 24 C 2.453373 6.717380 8.618585 5.392281 5.550728 25 C 6.404674 1.322755 1.352588 11.785564 4.116895 26 C 3.743709 7.842120 9.627326 4.830638 6.819125 27 C 2.828655 6.601403 8.684981 4.831126 5.640396 28 C 4.877712 8.717948 10.571801 3.509255 7.924683 29 C 4.213764 7.615896 9.717690 3.509376 6.931863 30 C 5.070245 8.620715 10.617590 2.590961 7.978381 31 C 6.464513 9.759831 11.764030 1.162684 9.297851 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975688 2.731236 4.161859 9.485931 2.159913 34 H 4.070065 3.300896 3.916529 11.136662 2.193617 35 H 2.788831 5.287868 7.162271 9.302657 2.829140 36 H 4.056949 5.499280 6.959495 11.051016 2.764578 37 H 3.249713 6.381141 7.969547 10.118002 3.498893 38 H 3.790144 1.920709 4.050613 9.743698 1.932024 39 H 5.269197 3.536691 4.938842 11.522507 2.709380 40 H 7.581394 6.052062 5.759784 15.064887 4.726809 41 H 7.572042 5.288363 5.822232 13.983815 4.712078 42 H 6.412316 3.226026 2.152757 12.924693 4.004452 43 H 3.358086 7.318105 8.674031 7.740842 5.823871 44 H 7.107216 2.102387 2.149581 11.951694 4.950637 45 H 4.108536 8.202039 9.821763 5.631443 7.093178 46 H 2.446980 5.922980 8.084834 5.650215 4.884254 47 H 5.844445 9.635577 11.407893 3.492276 8.893200 48 H 4.842406 7.804155 9.969412 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571912 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526272 24 C 4.938687 5.581605 7.045897 5.325875 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679865 8.326091 6.620466 4.728341 27 C 5.219296 5.885491 7.081133 5.345117 4.121074 28 C 7.360711 7.820487 9.434408 7.690337 5.975667 29 C 6.581723 7.151286 8.351136 6.619094 5.506201 30 C 7.542750 8.031680 9.450555 7.694306 6.305570 31 C 8.916925 9.357419 10.751293 8.998535 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944738 5.449299 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818370 8.580517 6.945471 4.859429 46 H 4.566113 5.328977 6.253283 4.559606 3.714015 47 H 8.300353 8.701537 10.409951 8.675433 6.872128 48 H 7.044677 7.611755 8.613066 6.933253 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286139 6.827749 4.503042 4.967808 22 C 6.654630 7.289121 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918057 7.797894 1.469648 9.267845 9.165725 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117096 9.143451 2.509658 10.483532 10.510187 27 C 8.136409 7.597789 2.481219 9.433190 8.964651 28 C 10.316844 10.141705 3.778426 11.674837 11.520457 29 C 9.457601 8.766788 3.760660 10.737428 10.123240 30 C 10.474944 9.978203 4.270776 11.795611 11.350212 31 C 11.821732 11.197367 5.699034 13.127684 12.559281 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630456 5.466153 5.742717 34 H 2.891524 4.123422 4.789269 4.167404 5.117063 35 H 4.547007 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003216 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294148 5.487938 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781836 7.101118 4.363322 5.343290 43 H 7.573202 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957792 6.324347 5.492401 45 H 9.227912 9.524063 2.744105 10.599311 10.867117 46 H 7.388453 6.654098 2.669064 8.637366 8.005655 47 H 11.240171 11.164334 4.653813 12.608156 12.542955 48 H 9.807954 8.861097 4.628225 11.031368 10.182057 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831961 2.536957 9.801345 0.000000 25 C 2.089372 7.653753 5.590004 7.959529 0.000000 26 C 8.831359 3.022845 11.093194 1.402964 9.029170 27 C 8.055416 3.775693 9.774213 1.402382 7.837899 28 C 9.883818 4.406271 12.200368 2.424425 9.869625 29 C 9.194335 4.956927 11.009064 2.425332 8.787819 30 C 10.053232 5.215040 12.167421 2.801321 9.763656 31 C 11.285999 6.619655 13.438937 4.229598 10.848339 32 H 4.932053 4.210176 4.841779 5.685542 6.023790 33 H 3.200708 3.813811 6.125282 4.665767 3.870579 34 H 2.644134 4.597200 5.107105 6.059897 4.134403 35 H 6.395688 4.867237 5.722394 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390269 6.561046 37 H 6.992463 4.639008 5.928881 5.348563 7.579847 38 H 3.676107 5.656098 5.115234 5.628946 3.138568 39 H 4.673287 7.271875 3.372147 7.420732 4.257628 40 H 5.014881 8.509364 2.162193 9.983306 6.292920 41 H 5.752468 9.428397 2.144692 9.837586 5.504520 42 H 1.081204 6.933265 5.138544 8.219865 3.149161 43 H 7.602226 1.080621 9.816621 2.946992 8.460014 44 H 3.135160 8.472844 6.176516 8.523590 1.081474 45 H 8.938692 2.724624 11.328459 2.165072 9.361425 46 H 7.495544 4.041942 8.879651 2.146511 7.179553 47 H 10.709659 5.065160 13.184777 3.407462 10.753419 48 H 9.557953 5.899373 11.170680 3.408667 8.934333 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389080 33 H 5.701872 5.033360 6.817906 6.267615 7.067068 34 H 7.053704 6.561778 8.284143 7.868337 8.649497 35 H 6.246469 4.652216 7.182045 5.841648 7.013050 36 H 7.700594 6.336358 8.755505 7.577673 8.706248 37 H 6.539027 5.498978 7.627075 6.752612 7.724390 38 H 6.922296 5.333539 7.787590 6.409692 7.568144 39 H 8.795606 7.042547 9.686066 8.119200 9.389373 40 H 11.140719 10.255914 12.380700 11.587589 12.590590 41 H 11.208397 9.504672 12.145444 10.585489 11.866437 42 H 9.152778 8.599578 10.284859 9.794174 10.582137 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590775 8.255397 10.319906 9.086145 10.091719 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387763 3.255224 0.000000 34 H 10.014041 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263551 4.742529 0.000000 36 H 9.983772 2.497023 4.715379 4.521862 1.776177 37 H 9.030421 2.473889 4.856454 4.871169 1.774211 38 H 8.739441 4.031682 2.596255 3.461022 3.486426 39 H 10.539917 4.317402 4.524858 4.582934 3.537711 40 H 13.949314 4.492492 6.144177 4.647854 6.435114 41 H 13.012470 5.803939 6.595762 6.117198 5.550281 42 H 11.860695 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653321 5.377853 5.923692 44 H 11.080764 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841124 5.852226 7.031704 6.730762 46 H 4.595074 5.568998 4.604048 6.095446 3.760340 47 H 2.674790 8.952425 7.677639 9.100717 8.212688 48 H 2.674674 8.044443 6.794711 8.420479 6.039863 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655063 43 H 6.816025 5.599302 6.650635 8.332470 9.349279 44 H 7.244550 8.325996 3.662061 4.639131 7.108606 45 H 8.028973 6.785773 7.414441 9.288277 11.167948 46 H 5.482098 4.845276 4.479048 6.044129 9.511447 47 H 9.751574 8.559797 8.797365 10.735291 13.276248 48 H 7.808036 7.138942 6.533447 8.108707 11.938681 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597075 0.000000 44 H 5.766180 4.166474 9.281402 0.000000 45 H 11.638134 9.138443 2.245582 10.004312 0.000000 46 H 8.497684 8.099018 4.796306 7.573991 4.297090 47 H 13.190338 11.064145 4.696868 11.209064 2.451696 48 H 10.539266 10.243539 6.345035 9.119248 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635777787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2507 964. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3135 604. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000443 -0.000002896 -0.000001942 2 9 0.000000293 -0.000002229 -0.000000741 3 9 -0.000000124 0.000001184 -0.000000229 4 8 -0.000000186 0.000001360 0.000000569 5 7 -0.000000011 -0.000000998 0.000002675 6 7 0.000000081 -0.000000195 -0.000001277 7 7 -0.000000241 0.000000279 0.000003524 8 7 -0.000000160 -0.000001094 0.000004824 9 7 -0.000000251 0.000002464 -0.000000003 10 6 -0.000000014 0.000000042 0.000000067 11 6 0.000000143 -0.000000374 -0.000001558 12 6 0.000000075 -0.000001281 0.000001208 13 6 -0.000000037 0.000000332 -0.000000019 14 6 0.000000032 0.000001012 -0.000002654 15 6 0.000000194 -0.000000987 -0.000001526 16 6 0.000000118 -0.000000805 -0.000000385 17 6 -0.000000221 0.000001784 0.000000303 18 6 0.000000197 -0.000001055 -0.000001331 19 6 0.000000093 -0.000000552 -0.000000484 20 6 -0.000000256 0.000002092 0.000000241 21 6 0.000000012 -0.000001862 0.000003546 22 6 0.000000386 -0.000002569 -0.000001695 23 6 -0.000000092 0.000000917 -0.000000168 24 6 0.000000097 -0.000000324 -0.000001054 25 6 -0.000000266 0.000000139 0.000004753 26 6 0.000000223 -0.000001147 -0.000001145 27 6 -0.000000089 0.000001250 -0.000000712 28 6 0.000000108 -0.000000426 -0.000000949 29 6 -0.000000131 0.000001967 -0.000000370 30 6 -0.000000049 0.000001132 -0.000000523 31 6 -0.000000353 0.000001815 -0.000000148 32 1 0.000000260 -0.000001284 -0.000002000 33 1 0.000000088 -0.000001412 0.000001340 34 1 0.000000227 -0.000002386 0.000000804 35 1 -0.000000094 0.000001933 -0.000002262 36 1 -0.000000015 0.000001444 -0.000002709 37 1 0.000000135 0.000000681 -0.000003816 38 1 -0.000000255 0.000001396 0.000001688 39 1 -0.000000343 0.000002688 0.000000604 40 1 0.000000211 -0.000001469 -0.000000797 41 1 -0.000000396 0.000003225 0.000000487 42 1 0.000000148 -0.000002912 0.000003152 43 1 0.000000501 -0.000003483 -0.000001832 44 1 -0.000000435 0.000001032 0.000005641 45 1 0.000000348 -0.000002370 -0.000001429 46 1 -0.000000190 0.000001878 -0.000000613 47 1 0.000000163 -0.000001103 -0.000000947 48 1 -0.000000368 0.000003166 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000015 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 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.79829270D-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= 6.91406007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 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0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 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0.00000 0.00000 -3.14147 D102 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.376459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699186 2.560517 2 9 0 -3.564202 -1.141136 1.726118 3 9 0 -6.997823 -1.095864 -1.446830 4 8 0 -0.865134 0.299103 -1.248618 5 7 0 -2.138686 2.031014 0.744899 6 7 0 1.551831 -1.018683 0.226081 7 7 0 -1.836904 2.740397 -0.362829 8 7 0 -3.519362 3.728117 0.763289 9 7 0 8.662031 0.908777 -1.677668 10 6 0 -1.555350 -0.206454 -0.134777 11 6 0 -0.883254 -1.559372 0.254235 12 6 0 -1.436224 0.798081 1.034080 13 6 0 -3.029947 -0.451156 -0.476842 14 6 0 -0.800259 -2.502909 -0.946764 15 6 0 0.480489 -1.380393 0.864385 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507675 -0.230946 -1.770223 18 6 0 2.651608 -0.963623 1.052160 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838467 -0.441994 -2.116407 21 6 0 -3.143254 2.630365 1.400115 22 6 0 2.402607 -1.301807 2.359319 23 6 0 -5.711748 -0.886723 -1.136791 24 6 0 3.948692 -0.565169 0.487652 25 6 0 -2.694762 3.745799 -0.308726 26 6 0 5.110011 -0.509838 1.272881 27 6 0 4.036716 -0.229518 -0.871121 28 6 0 6.322527 -0.131819 0.722071 29 6 0 5.244358 0.149988 -1.433815 30 6 0 6.396695 0.200976 -0.638270 31 6 0 7.645465 0.591182 -1.211236 32 1 0 -1.524012 -2.012513 1.016879 33 1 0 -0.379409 1.029947 1.189495 34 1 0 -1.852707 0.390284 1.955065 35 1 0 -0.145845 -2.084458 -1.712886 36 1 0 -1.791227 -2.664031 -1.378793 37 1 0 -0.399241 -3.470725 -0.634980 38 1 0 -1.068407 1.252703 -1.303735 39 1 0 -2.801783 0.108819 -2.519677 40 1 0 -5.983362 -1.475473 0.925896 41 1 0 -5.196844 -0.267904 -3.124664 42 1 0 -3.555736 2.243190 2.321504 43 1 0 3.085091 -1.341497 3.196207 44 1 0 -2.716510 4.514512 -1.069116 45 1 0 5.073565 -0.764677 2.326781 46 1 0 3.139897 -0.270795 -1.478741 47 1 0 7.214258 -0.092838 1.338407 48 1 0 5.301325 0.407650 -2.486070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055912 3.613506 6.179988 2.931819 0.000000 6 N 2.560020 5.332814 8.712128 3.122983 4.815574 7 N 5.912197 4.734296 6.521276 2.772882 1.349577 8 N 7.136053 4.963736 6.344691 4.780255 2.187867 9 N 9.345860 12.855687 15.789329 9.556290 11.125814 10 C 3.848764 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653920 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906573 14 C 3.918416 4.078984 6.374923 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254760 9.968648 4.388113 5.657665 19 C 6.530304 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646683 21 C 5.937864 3.808896 6.070220 4.200047 1.340778 22 C 1.710429 6.002463 10.143828 5.124280 5.859811 23 C 7.489977 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128794 5.189848 6.622878 25 C 7.053722 5.364573 6.576724 4.013807 2.088021 26 C 4.698072 8.708957 12.423361 6.535649 7.699241 27 C 4.973002 8.083975 11.083458 4.944702 6.771788 28 C 6.072588 9.988705 13.530160 7.465372 8.733298 29 C 6.289889 9.446846 12.305418 6.114117 7.924292 30 C 6.761257 10.325264 13.481420 7.288095 8.838265 31 C 8.185532 11.716894 14.742032 8.515692 10.081130 32 H 2.767225 2.329097 6.072290 3.303053 4.099013 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393042 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939815 6.928038 2.532644 5.191265 36 H 4.786750 3.886273 5.438053 3.107210 5.164711 37 H 3.830541 4.584621 7.059770 3.847754 5.932864 38 H 5.192015 4.597768 6.379202 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846036 40 H 6.933702 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441588 42 H 5.843720 3.436309 6.098982 4.874893 2.130430 43 H 2.445228 6.812811 11.103300 6.168656 6.683606 44 H 7.988067 6.365396 7.067434 4.607546 3.129264 45 H 4.428416 8.666806 12.651807 7.013077 7.895239 46 H 4.905286 7.481548 10.171289 4.051915 6.173033 47 H 6.770905 10.836256 14.517122 8.492520 9.609399 48 H 7.114108 9.936741 12.434211 6.290333 8.272136 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608831 10.738309 12.739439 0.000000 10 C 3.231797 2.969042 4.488287 10.393226 0.000000 11 C 2.494550 4.447272 5.930071 10.046715 1.559945 12 C 3.589146 2.425797 3.605261 10.456606 1.545803 13 C 4.669998 3.409159 4.386773 11.831896 1.533403 14 C 3.018413 5.376604 7.010242 10.085076 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520078 4.296381 4.661407 12.931002 2.574527 17 C 5.495849 3.687969 4.700319 12.223309 2.546930 18 C 1.376571 5.989048 7.757367 6.861708 4.436285 19 C 6.849445 5.215238 5.204191 14.225844 3.864169 20 C 6.830500 4.712964 5.236651 13.574997 3.842030 21 C 6.061167 2.196960 1.323656 12.320771 3.595118 22 C 2.314018 6.459331 7.932034 7.769449 4.804762 23 C 7.391510 5.363715 5.451019 14.495583 4.329254 24 C 2.453373 6.717381 8.618591 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785562 4.116894 26 C 3.743709 7.842143 9.627359 4.830638 6.819134 27 C 2.828654 6.601376 8.684958 4.831126 5.640385 28 C 4.877712 8.717967 10.571830 3.509255 7.924690 29 C 4.213763 7.615872 9.717668 3.509375 6.931853 30 C 5.070244 8.620713 10.617594 2.590961 7.978379 31 C 6.464512 9.759828 11.764033 1.162684 9.297849 32 H 3.327743 4.958996 6.082809 10.933892 2.142228 33 H 2.975692 2.731234 4.161860 9.485934 2.159913 34 H 4.070069 3.300896 3.916529 11.136665 2.193617 35 H 2.788829 5.287869 7.162269 9.302654 2.829140 36 H 4.056948 5.499282 6.959491 11.051013 2.764579 37 H 3.249710 6.381142 7.969545 10.117998 3.498893 38 H 3.790142 1.920710 4.050611 9.743692 1.932024 39 H 5.269194 3.536692 4.938837 11.522498 2.709380 40 H 7.581395 6.052065 5.759782 15.064885 4.726809 41 H 7.572039 5.288365 5.822226 13.983805 4.712078 42 H 6.412321 3.226026 2.152757 12.924701 4.004450 43 H 3.358086 7.318102 8.674034 7.740843 5.823871 44 H 7.107216 2.102387 2.149581 11.951689 4.950637 45 H 4.108536 8.202080 9.821817 5.631443 7.093194 46 H 2.446979 5.922929 8.084784 5.650215 4.884233 47 H 5.844444 9.635608 11.407938 3.492276 8.893211 48 H 4.842405 7.804112 9.969371 3.492705 7.274593 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629049 4.916079 18 C 3.672444 4.451325 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609927 6.111298 5.431822 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581609 7.045897 5.325873 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169148 6.679886 8.326097 6.620456 4.728341 27 C 5.219295 5.885476 7.081123 5.345124 4.121073 28 C 7.360710 7.820504 9.434413 7.690329 5.975667 29 C 6.581721 7.151273 8.351126 6.619099 5.506200 30 C 7.542748 8.031682 9.450552 7.694304 6.305569 31 C 8.916924 9.357421 10.751290 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185681 3.537446 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718733 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762738 3.868982 2.130447 3.647092 4.943980 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629556 5.707341 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920038 6.387463 5.616463 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481060 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818404 8.580531 6.945455 4.859429 46 H 4.566112 5.328945 6.253264 4.559622 3.714014 47 H 8.300352 8.701562 10.409959 8.675420 6.872127 48 H 7.044676 7.611732 8.613051 6.933263 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814647 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746556 4.286134 6.827756 4.503038 4.967802 22 C 6.654633 7.289120 1.372965 8.007835 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797891 1.469647 9.267845 9.165722 25 C 4.878311 4.314081 7.253574 5.543564 5.039919 26 C 9.117104 9.143455 2.509658 10.483538 10.510190 27 C 8.136402 7.597777 2.481219 9.433183 8.964639 28 C 10.316850 10.141707 3.778426 11.674842 11.520458 29 C 9.457593 8.766776 3.760659 10.737420 10.123228 30 C 10.474943 9.978197 4.270776 11.795609 11.350206 31 C 11.821731 11.197360 5.699034 13.127681 12.559273 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630461 5.466153 5.742717 34 H 2.891524 4.123422 4.789275 4.167405 5.117063 35 H 4.547003 3.839361 4.089925 5.565099 4.988108 36 H 3.345344 3.003216 5.342256 4.126967 3.842810 37 H 4.526214 4.631123 4.294145 5.487936 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678392 4.781829 7.101127 4.363314 5.343282 43 H 7.573205 8.328463 2.219827 8.915732 9.582053 44 H 5.764072 4.861776 7.957793 6.324348 5.492401 45 H 9.227926 9.524073 2.744105 10.599323 10.867125 46 H 7.388438 6.654078 2.669063 8.637351 8.005637 47 H 11.240181 11.164340 4.653813 12.608164 12.542959 48 H 9.807941 8.861079 4.628224 11.031355 10.182039 21 22 23 24 25 21 C 0.000000 22 C 6.865757 0.000000 23 C 5.040135 8.845216 0.000000 24 C 7.831968 2.536957 9.801343 0.000000 25 C 2.089372 7.653754 5.590005 7.959532 0.000000 26 C 8.831390 3.022846 11.093198 1.402964 9.029198 27 C 8.055397 3.775693 9.774204 1.402382 7.837872 28 C 9.883846 4.406272 12.200370 2.424425 9.869649 29 C 9.194318 4.956927 11.009054 2.425332 8.787793 30 C 10.053238 5.215040 12.167417 2.801321 9.763656 31 C 11.286004 6.619655 13.438932 4.229597 10.848338 32 H 4.932051 4.210176 4.841780 5.685541 6.023789 33 H 3.200709 3.813814 6.125282 4.665773 3.870578 34 H 2.644134 4.597204 5.107105 6.059903 4.134403 35 H 6.395685 4.867237 5.722389 4.890382 6.516175 36 H 6.130329 5.780776 4.311366 6.390267 6.561046 37 H 6.992461 4.639006 5.928880 5.348559 7.579846 38 H 3.676105 5.656095 5.115236 5.628944 3.138567 39 H 4.673282 7.271873 3.372147 7.420728 4.257626 40 H 5.014877 8.509367 2.162193 9.983307 6.292921 41 H 5.752462 9.428397 2.144692 9.837582 5.504519 42 H 1.081204 6.933274 5.138536 8.219875 3.149161 43 H 7.602231 1.080621 9.816622 2.946992 8.460014 44 H 3.135160 8.472844 6.176518 8.523591 1.081474 45 H 8.938743 2.724626 11.328469 2.165072 9.361474 46 H 7.495501 4.041941 8.879635 2.146510 7.179499 47 H 10.709701 5.065161 13.184783 3.407462 10.753458 48 H 9.557919 5.899373 11.170664 3.408667 8.934286 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074162 7.516192 8.389080 33 H 5.701896 5.033344 6.817927 6.267602 7.067072 34 H 7.053725 6.561767 8.284161 7.868328 8.649501 35 H 6.246459 4.652223 7.182036 5.841654 7.013048 36 H 7.700585 6.336363 8.755497 7.577677 8.706246 37 H 6.539009 5.498990 7.627060 6.752622 7.724387 38 H 6.922308 5.333518 7.787598 6.409672 7.568139 39 H 8.795608 7.042534 9.686066 8.119186 9.389366 40 H 11.140726 10.255908 12.380705 11.587583 12.590589 41 H 11.208398 9.504660 12.145443 10.585476 11.866430 42 H 9.152811 8.599562 10.284889 9.794160 10.582145 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590802 8.255367 10.319929 9.086115 10.091716 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387766 3.255223 0.000000 34 H 10.014045 2.600320 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497022 4.715380 4.521861 1.776177 37 H 9.030418 2.473890 4.856455 4.871169 1.774211 38 H 8.739435 4.031682 2.596254 3.461022 3.486426 39 H 10.539909 4.317404 4.524857 4.582934 3.537709 40 H 13.949313 4.492493 6.144177 4.647854 6.435110 41 H 13.012460 5.803941 6.595762 6.117198 5.550277 42 H 11.860703 4.892950 3.583638 2.543196 6.828777 43 H 6.630068 5.142331 4.653321 5.377857 5.923692 44 H 11.080760 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852266 7.031739 6.730747 46 H 4.595074 5.568999 4.604012 6.095420 3.760358 47 H 2.674790 8.952424 7.677668 9.100743 8.212676 48 H 2.674673 8.044443 6.794687 8.420461 6.039873 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164101 4.705042 2.406570 0.000000 40 H 4.929326 6.131866 6.047395 4.950192 0.000000 41 H 4.515276 6.282800 4.761515 2.498849 4.299288 42 H 6.394256 7.166107 4.506687 5.344251 4.655056 43 H 6.816025 5.599301 6.650631 8.332469 9.349284 44 H 7.244551 8.325996 3.662061 4.639130 7.108608 45 H 8.028959 6.785744 7.414464 9.288286 11.167961 46 H 5.482112 4.845305 4.479006 6.044106 9.511435 47 H 9.751562 8.559774 8.797382 10.735295 13.276258 48 H 7.808046 7.138962 6.533415 8.108686 11.938669 41 42 43 44 45 41 H 0.000000 42 H 6.217683 0.000000 43 H 10.473608 7.597083 0.000000 44 H 5.766180 4.166474 9.281400 0.000000 45 H 11.638141 9.138497 2.245585 10.004360 0.000000 46 H 8.497665 8.098981 4.796305 7.573933 4.297090 47 H 13.190341 11.064189 4.696870 11.209103 2.451696 48 H 10.539247 10.243510 6.345035 9.119197 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637066845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2709 1523. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000403 -0.000002887 -0.000001918 2 9 0.000000302 -0.000002224 -0.000000735 3 9 -0.000000110 0.000001189 -0.000000222 4 8 -0.000000170 0.000001333 0.000000560 5 7 -0.000000062 -0.000001058 0.000002789 6 7 0.000000118 -0.000000126 -0.000001236 7 7 -0.000000192 0.000000293 0.000003425 8 7 -0.000000057 -0.000001190 0.000004853 9 7 -0.000000305 0.000002456 0.000000023 10 6 -0.000000010 0.000000001 0.000000074 11 6 0.000000112 -0.000000339 -0.000001584 12 6 0.000000094 -0.000001322 0.000001215 13 6 -0.000000040 0.000000325 -0.000000014 14 6 0.000000037 0.000001005 -0.000002663 15 6 0.000000232 -0.000001038 -0.000001534 16 6 0.000000097 -0.000000809 -0.000000390 17 6 -0.000000227 0.000001781 0.000000297 18 6 0.000000168 -0.000001056 -0.000001384 19 6 0.000000115 -0.000000544 -0.000000474 20 6 -0.000000261 0.000002091 0.000000237 21 6 -0.000000036 -0.000001758 0.000003530 22 6 0.000000413 -0.000002599 -0.000001709 23 6 -0.000000114 0.000000919 -0.000000173 24 6 0.000000104 -0.000000321 -0.000001058 25 6 -0.000000371 0.000000221 0.000004773 26 6 0.000000162 -0.000001159 -0.000001129 27 6 -0.000000100 0.000001232 -0.000000695 28 6 0.000000102 -0.000000445 -0.000000805 29 6 -0.000000289 0.000001933 -0.000000435 30 6 -0.000000133 0.000001118 -0.000000493 31 6 -0.000000082 0.000001888 -0.000000270 32 1 0.000000259 -0.000001277 -0.000001995 33 1 0.000000092 -0.000001399 0.000001345 34 1 0.000000225 -0.000002383 0.000000804 35 1 -0.000000096 0.000001934 -0.000002259 36 1 -0.000000016 0.000001445 -0.000002710 37 1 0.000000133 0.000000683 -0.000003815 38 1 -0.000000261 0.000001412 0.000001690 39 1 -0.000000338 0.000002684 0.000000599 40 1 0.000000209 -0.000001467 -0.000000798 41 1 -0.000000397 0.000003227 0.000000480 42 1 0.000000175 -0.000002906 0.000003127 43 1 0.000000507 -0.000003486 -0.000001833 44 1 -0.000000426 0.000001017 0.000005637 45 1 0.000000359 -0.000002353 -0.000001444 46 1 -0.000000167 0.000001869 -0.000000613 47 1 0.000000195 -0.000001082 -0.000000934 48 1 -0.000000352 0.000003170 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001528 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 0.000000019 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 4.59D-11 DEPred=-2.38D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.00245696D-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= 6.91406001D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98434 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 -0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11272 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02479 0.00000 0.00000 0.00001 0.00001 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 -0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24384 0.00000 0.00000 0.00000 0.00000 1.24384 D32 -2.99117 -0.00000 0.00000 0.00000 0.00000 -2.99117 D33 -2.99539 0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82667 0.00000 0.00000 0.00000 0.00000 -0.82667 D35 1.22151 0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94272 0.00000 0.00000 0.00000 0.00000 -2.94272 D38 -0.89455 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 -0.00000 0.00000 -0.00001 -0.00001 1.91644 D64 -1.25246 0.00000 0.00000 -0.00000 -0.00000 -1.25246 D65 -2.18634 -0.00000 0.00000 -0.00001 -0.00001 -2.18635 D66 0.92793 0.00000 0.00000 -0.00000 -0.00000 0.92793 D67 -0.12142 -0.00000 0.00000 -0.00001 -0.00001 -0.12142 D68 2.99286 0.00000 0.00000 -0.00000 -0.00000 2.99285 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 -0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12420 -0.00000 0.00000 -0.00006 -0.00006 -3.12426 D90 0.01757 -0.00000 0.00000 -0.00006 -0.00006 0.01752 D91 0.01578 -0.00000 0.00000 -0.00006 -0.00006 0.01572 D92 -3.12564 -0.00000 0.00000 -0.00006 -0.00006 -3.12570 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00001 0.00001 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.582476D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699190 2.560506 2 9 0 -3.564199 -1.141148 1.726113 3 9 0 -6.997827 -1.095856 -1.446827 4 8 0 -0.865138 0.299112 -1.248619 5 7 0 -2.138688 2.031010 0.744911 6 7 0 1.551832 -1.018684 0.226072 7 7 0 -1.836911 2.740398 -0.362815 8 7 0 -3.519360 3.728116 0.763320 9 7 0 8.662042 0.908762 -1.677662 10 6 0 -1.555352 -0.206453 -0.134780 11 6 0 -0.883254 -1.559372 0.254222 12 6 0 -1.436225 0.798075 1.034083 13 6 0 -3.029949 -0.451154 -0.476844 14 6 0 -0.800258 -2.502901 -0.946783 15 6 0 0.480489 -1.380395 0.864374 16 6 0 -3.962136 -0.902173 0.458137 17 6 0 -3.507679 -0.230936 -1.770222 18 6 0 2.651607 -0.963623 1.052153 19 6 0 -5.296486 -1.126420 0.164179 20 6 0 -4.838473 -0.441982 -2.116405 21 6 0 -3.143251 2.630359 1.400137 22 6 0 2.402604 -1.301810 2.359310 23 6 0 -5.711752 -0.886717 -1.136791 24 6 0 3.948693 -0.565168 0.487648 25 6 0 -2.694767 3.745801 -0.308701 26 6 0 5.109996 -0.509773 1.272896 27 6 0 4.036734 -0.229584 -0.871141 28 6 0 6.322514 -0.131758 0.722088 29 6 0 5.244379 0.149917 -1.433832 30 6 0 6.396701 0.200968 -0.638269 31 6 0 7.645473 0.591170 -1.211232 32 1 0 -1.524011 -2.012519 1.016863 33 1 0 -0.379409 1.029941 1.189498 34 1 0 -1.852706 0.390272 1.955066 35 1 0 -0.145843 -2.084445 -1.712901 36 1 0 -1.791226 -2.664019 -1.378813 37 1 0 -0.399241 -3.470719 -0.635006 38 1 0 -1.068412 1.252711 -1.303730 39 1 0 -2.801790 0.108834 -2.519676 40 1 0 -5.983361 -1.475481 0.925894 41 1 0 -5.196851 -0.267885 -3.124661 42 1 0 -3.555727 2.243181 2.321526 43 1 0 3.085088 -1.341505 3.196199 44 1 0 -2.716518 4.514519 -1.069087 45 1 0 5.073535 -0.764553 2.326809 46 1 0 3.139927 -0.270910 -1.478775 47 1 0 7.214233 -0.092726 1.338439 48 1 0 5.301360 0.407526 -2.486099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055903 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122986 4.815575 7 N 5.912191 4.734295 6.521271 2.772881 1.349577 8 N 7.136043 4.963740 6.344697 4.780257 2.187867 9 N 9.345860 12.855690 15.789340 9.556302 11.125829 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653912 2.961041 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906574 14 C 3.918419 4.078984 6.374926 2.818969 5.020914 15 C 1.746932 4.142382 7.832485 3.015990 4.302563 16 C 5.222127 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254756 9.968649 4.388114 5.657663 19 C 6.530299 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808901 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124280 5.859804 23 C 7.489973 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128797 5.189853 6.622879 25 C 7.053714 5.364574 6.576724 4.013809 2.088021 26 C 4.698071 8.708943 12.423355 6.535637 7.699205 27 C 4.973003 8.083988 11.083473 4.944730 6.771835 28 C 6.072587 9.988695 13.530158 7.465365 8.733271 29 C 6.289889 9.446859 12.305435 6.114144 7.924336 30 C 6.761257 10.325265 13.481428 7.288104 8.838275 31 C 8.185532 11.716896 14.742042 8.515703 10.081143 32 H 2.767225 2.329096 6.072289 3.303053 4.099014 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308002 6.344582 3.353684 2.058709 35 H 4.383503 4.939816 6.928043 2.532644 5.191266 36 H 4.786752 3.886275 5.438056 3.107207 5.164711 37 H 3.830547 4.584620 7.059771 3.847753 5.932864 38 H 5.192012 4.597767 6.379200 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933696 2.569917 2.608268 5.837285 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843707 3.436317 6.098992 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168656 6.683600 44 H 7.988060 6.365397 7.067432 4.607548 3.129264 45 H 4.428414 8.666781 12.651793 7.013052 7.895171 46 H 4.905288 7.481572 10.171313 4.051968 6.173118 47 H 6.770904 10.836239 14.517114 8.492505 9.609352 48 H 7.114109 9.936762 12.434236 6.290374 8.272208 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738330 12.739455 0.000000 10 C 3.231799 2.969042 4.488289 10.393235 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589147 2.425797 3.605261 10.456615 1.545803 13 C 4.670000 3.409157 4.386778 11.831906 1.533403 14 C 3.018413 5.376603 7.010245 10.085075 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296379 4.661412 12.931009 2.574527 17 C 5.495852 3.687965 4.700326 12.223322 2.546930 18 C 1.376571 5.989048 7.757362 6.861708 4.436284 19 C 6.849445 5.215235 5.204197 14.225852 3.864169 20 C 6.830503 4.712960 5.236658 13.575010 3.842030 21 C 6.061167 2.196960 1.323656 12.320782 3.595121 22 C 2.314019 6.459327 7.932024 7.769449 4.804759 23 C 7.391513 5.363711 5.451026 14.495593 4.329254 24 C 2.453373 6.717386 8.618590 5.392281 5.550730 25 C 6.404678 1.322755 1.352588 11.785583 4.116896 26 C 3.743710 7.842109 9.627313 4.830638 6.819122 27 C 2.828655 6.601432 8.685011 4.831126 5.640407 28 C 4.877713 8.717942 10.571793 3.509255 7.924682 29 C 4.213765 7.615927 9.717721 3.509376 6.931874 30 C 5.070246 8.620728 10.617603 2.590961 7.978386 31 C 6.464513 9.759846 11.764046 1.162684 9.297857 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975693 2.731236 4.161859 9.485944 2.159913 34 H 4.070069 3.300896 3.916529 11.136672 2.193617 35 H 2.788829 5.287869 7.162273 9.302654 2.829140 36 H 4.056948 5.499279 6.959495 11.051013 2.764578 37 H 3.249710 6.381141 7.969547 10.117995 3.498893 38 H 3.790147 1.920709 4.050613 9.743709 1.932024 39 H 5.269198 3.536689 4.938843 11.522513 2.709380 40 H 7.581395 6.052062 5.759787 15.064891 4.726809 41 H 7.572043 5.288361 5.822233 13.983820 4.712078 42 H 6.412320 3.226026 2.152757 12.924708 4.004453 43 H 3.358086 7.318100 8.674024 7.740841 5.823869 44 H 7.107220 2.102387 2.149581 11.951714 4.950637 45 H 4.108536 8.202013 9.821732 5.631443 7.093168 46 H 2.446980 5.923028 8.084881 5.650215 4.884273 47 H 5.844445 9.635562 11.407875 3.492276 8.893195 48 H 4.842406 7.804200 9.969460 3.492706 7.274625 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682156 6.169037 21 C 4.896382 2.530849 3.609933 6.111302 5.431821 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581609 7.045899 5.325874 3.582591 25 C 5.634122 3.475067 4.213675 6.560686 6.142984 26 C 6.169149 6.679858 8.326088 6.620471 4.728341 27 C 5.219297 5.885511 7.081142 5.345108 4.121075 28 C 7.360712 7.820484 9.434407 7.690340 5.975668 29 C 6.581723 7.151306 8.351145 6.619086 5.506202 30 C 7.542750 8.031689 9.450559 7.694304 6.305570 31 C 8.916926 9.357429 10.751298 8.998532 7.715712 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718735 38 H 3.220142 2.409845 2.726632 3.782055 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943982 40 H 5.144830 5.084998 3.426304 5.605985 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920045 6.387468 5.616461 43 H 4.944738 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458075 5.010678 7.275382 6.979193 45 H 6.356940 6.818351 8.580509 6.945480 4.859429 46 H 4.566114 5.329010 6.253298 4.559590 3.714016 47 H 8.300353 8.701527 10.409947 8.675439 6.872127 48 H 7.044678 7.611784 8.613080 6.933240 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758262 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286140 6.827750 4.503044 4.967809 22 C 6.654629 7.289119 1.372965 8.007831 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797896 1.469648 9.267846 9.165727 25 C 4.878313 4.314083 7.253573 5.543564 5.039920 26 C 9.117093 9.143448 2.509658 10.483529 10.510185 27 C 8.136417 7.597797 2.481219 9.433197 8.964658 28 C 10.316843 10.141704 3.778426 11.674836 11.520456 29 C 9.457609 8.766797 3.760660 10.737435 10.123248 30 C 10.474948 9.978207 4.270776 11.795614 11.350216 31 C 11.821737 11.197372 5.699034 13.127688 12.559285 32 H 2.736694 3.857049 4.305486 3.967847 4.823859 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891523 4.123422 4.789271 4.167404 5.117062 35 H 4.547006 3.839365 4.089926 5.565102 4.988113 36 H 3.345346 3.003216 5.342257 4.126970 3.842812 37 H 4.526214 4.631123 4.294148 5.487937 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678402 4.781837 7.101119 4.363324 5.343291 43 H 7.573201 8.328462 2.219827 8.915728 9.582052 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227905 9.524056 2.744105 10.599304 10.867110 46 H 7.388466 6.654113 2.669064 8.637376 8.005667 47 H 11.240167 11.164331 4.653813 12.608152 12.542952 48 H 9.807966 8.861111 4.628225 11.031378 10.182069 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040141 8.845213 0.000000 24 C 7.831966 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590005 7.959535 0.000000 26 C 8.831348 3.022845 11.093192 1.402964 9.029158 27 C 8.055443 3.775694 9.774220 1.402382 7.837930 28 C 9.883812 4.406270 12.200367 2.424425 9.869618 29 C 9.194363 4.956927 11.009071 2.425332 8.787852 30 C 10.053244 5.215039 12.167424 2.801321 9.763670 31 C 11.286013 6.619654 13.438942 4.229598 10.848356 32 H 4.932054 4.210176 4.841779 5.685541 6.023790 33 H 3.200707 3.813807 6.125282 4.665773 3.870579 34 H 2.644133 4.597197 5.107104 6.059902 4.134403 35 H 6.395689 4.867239 5.722394 4.890383 6.516177 36 H 6.130333 5.780778 4.311369 6.390268 6.561046 37 H 6.992464 4.639012 5.928881 5.348561 7.579847 38 H 3.676107 5.656094 5.115234 5.628949 3.138568 39 H 4.673287 7.271873 3.372147 7.420734 4.257628 40 H 5.014883 8.509363 2.162193 9.983307 6.292921 41 H 5.752468 9.428397 2.144692 9.837588 5.504520 42 H 1.081204 6.933261 5.138546 8.219870 3.149161 43 H 7.602220 1.080621 9.816620 2.946991 8.460008 44 H 3.135160 8.472839 6.176517 8.523595 1.081474 45 H 8.938664 2.724623 11.328453 2.165072 9.361395 46 H 7.495587 4.041942 8.879662 2.146511 7.179603 47 H 10.709643 5.065159 13.184774 3.407462 10.753401 48 H 9.557994 5.899373 11.170690 3.408667 8.934382 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389080 33 H 5.701863 5.033385 6.817903 6.267639 7.067079 34 H 7.053698 6.561797 8.284140 7.868356 8.649505 35 H 6.246473 4.652206 7.182048 5.841640 7.013048 36 H 7.700598 6.336350 8.755508 7.577665 8.706246 37 H 6.539035 5.498962 7.627081 6.752598 7.724385 38 H 6.922289 5.333560 7.787586 6.409713 7.568152 39 H 8.795603 7.042557 9.686064 8.119210 9.389378 40 H 11.140717 10.255920 12.380699 11.587596 12.590593 41 H 11.208395 9.504679 12.145443 10.585497 11.866441 42 H 9.152767 8.599602 10.284853 9.794199 10.582148 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590762 8.255429 10.319898 9.086180 10.091733 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387775 3.255224 0.000000 34 H 10.014051 2.600321 1.779291 0.000000 35 H 8.253194 3.058780 4.263552 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030415 2.473889 4.856455 4.871169 1.774211 38 H 8.739451 4.031681 2.596255 3.461022 3.486426 39 H 10.539923 4.317403 4.524858 4.582934 3.537713 40 H 13.949318 4.492492 6.144176 4.647853 6.435114 41 H 13.012474 5.803940 6.595762 6.117197 5.550282 42 H 11.860709 4.892954 3.583634 2.543196 6.828782 43 H 6.630067 5.142330 4.653316 5.377850 5.923693 44 H 11.080782 6.955249 4.765036 5.186626 7.111201 45 H 4.579365 6.841125 5.852203 7.031688 6.730771 46 H 4.595074 5.568998 4.604088 6.095475 3.760321 47 H 2.674790 8.952426 7.677627 9.100709 8.212694 48 H 2.674674 8.044442 6.794744 8.420505 6.039849 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705043 2.406569 0.000000 40 H 4.929330 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655066 43 H 6.816027 5.599306 6.650631 8.332469 9.349279 44 H 7.244550 8.325997 3.662062 4.639131 7.108608 45 H 8.028982 6.785790 7.414424 9.288270 11.167942 46 H 5.482084 4.845249 4.479083 6.044144 9.511457 47 H 9.751580 8.559807 8.797356 10.735287 13.276245 48 H 7.808025 7.138920 6.533478 8.108722 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473607 7.597069 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638128 9.138417 2.245580 10.004281 0.000000 46 H 8.497696 8.099057 4.796307 7.574043 4.297090 47 H 13.190335 11.064130 4.696867 11.209045 2.451696 48 H 10.539278 10.243577 6.345035 9.119302 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633706158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2432 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2488 983. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000565 -0.000002938 -0.000002003 2 9 0.000000287 -0.000002233 -0.000000712 3 9 -0.000000173 0.000001181 -0.000000245 4 8 -0.000000252 0.000001426 0.000000580 5 7 0.000000079 -0.000000812 0.000002360 6 7 0.000000048 -0.000000245 -0.000001356 7 7 -0.000000447 0.000000125 0.000003897 8 7 -0.000000478 -0.000000775 0.000004829 9 7 -0.000000314 0.000002449 0.000000025 10 6 -0.000000026 0.000000105 0.000000117 11 6 0.000000139 -0.000000403 -0.000001537 12 6 -0.000000013 -0.000001126 0.000001247 13 6 -0.000000085 0.000000302 -0.000000021 14 6 0.000000020 0.000001007 -0.000002641 15 6 0.000000084 -0.000000901 -0.000001506 16 6 0.000000190 -0.000000757 -0.000000531 17 6 -0.000000163 0.000001771 0.000000402 18 6 0.000000284 -0.000001079 -0.000001153 19 6 0.000000057 -0.000000560 -0.000000491 20 6 -0.000000231 0.000002098 0.000000222 21 6 0.000000327 -0.000002240 0.000003589 22 6 0.000000334 -0.000002536 -0.000001698 23 6 -0.000000056 0.000000906 -0.000000112 24 6 0.000000083 -0.000000349 -0.000001040 25 6 0.000000057 -0.000000039 0.000004572 26 6 0.000000265 -0.000001144 -0.000001189 27 6 -0.000000171 0.000001229 -0.000000650 28 6 0.000000067 -0.000000484 -0.000000870 29 6 -0.000000143 0.000002019 -0.000000447 30 6 -0.000000137 0.000001096 -0.000000412 31 6 -0.000000093 0.000001893 -0.000000278 32 1 0.000000270 -0.000001303 -0.000002005 33 1 0.000000042 -0.000001445 0.000001326 34 1 0.000000257 -0.000002373 0.000000768 35 1 -0.000000088 0.000001932 -0.000002269 36 1 -0.000000002 0.000001440 -0.000002707 37 1 0.000000147 0.000000667 -0.000003820 38 1 -0.000000216 0.000001363 0.000001647 39 1 -0.000000359 0.000002678 0.000000601 40 1 0.000000215 -0.000001462 -0.000000793 41 1 -0.000000401 0.000003221 0.000000481 42 1 0.000000086 -0.000002902 0.000003224 43 1 0.000000474 -0.000003485 -0.000001873 44 1 -0.000000480 0.000001089 0.000005633 45 1 0.000000344 -0.000002390 -0.000001436 46 1 -0.000000204 0.000001905 -0.000000619 47 1 0.000000166 -0.000001117 -0.000000979 48 1 -0.000000354 0.000003198 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000064 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= -5.41D-11 DEPred=-5.58D-12 R= 9.69D+00 Trust test= 9.69D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-6.24935599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18247 0.81753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 A49 2.11049 0.00000 -0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.417214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699203 2.560511 2 9 0 -3.564199 -1.141131 1.726121 3 9 0 -6.997828 -1.095856 -1.446818 4 8 0 -0.865136 0.299097 -1.248625 5 7 0 -2.138678 2.031013 0.744895 6 7 0 1.551829 -1.018685 0.226078 7 7 0 -1.836900 2.740393 -0.362836 8 7 0 -3.519348 3.728121 0.763291 9 7 0 8.662028 0.908795 -1.677658 10 6 0 -1.555350 -0.206458 -0.134781 11 6 0 -0.883256 -1.559376 0.254230 12 6 0 -1.436218 0.798078 1.034075 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800262 -2.502913 -0.946769 15 6 0 0.480487 -1.380400 0.864381 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507678 -0.230948 -1.770222 18 6 0 2.651606 -0.963629 1.052158 19 6 0 -5.296487 -1.126411 0.164187 20 6 0 -4.838472 -0.441993 -2.116402 21 6 0 -3.143240 2.630368 1.400116 22 6 0 2.402605 -1.301822 2.359314 23 6 0 -5.711752 -0.886718 -1.136784 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694754 3.745798 -0.308729 26 6 0 5.110005 -0.509828 1.272886 27 6 0 4.036716 -0.229525 -0.871122 28 6 0 6.322521 -0.131803 0.722078 29 6 0 5.244358 0.149986 -1.433814 30 6 0 6.396692 0.200985 -0.638264 31 6 0 7.645462 0.591196 -1.211227 32 1 0 -1.524015 -2.012516 1.016874 33 1 0 -0.379402 1.029942 1.189487 34 1 0 -1.852700 0.390283 1.955061 35 1 0 -0.145847 -2.084463 -1.712890 36 1 0 -1.791231 -2.664033 -1.378798 37 1 0 -0.399247 -3.470730 -0.634986 38 1 0 -1.068408 1.252697 -1.303742 39 1 0 -2.801788 0.108814 -2.519679 40 1 0 -5.983362 -1.475463 0.925905 41 1 0 -5.196851 -0.267904 -3.124659 42 1 0 -3.555718 2.243197 2.321508 43 1 0 3.085090 -1.341517 3.196202 44 1 0 -2.716503 4.514510 -1.069121 45 1 0 5.073557 -0.764660 2.326787 46 1 0 3.139900 -0.270810 -1.478745 47 1 0 7.214249 -0.092814 1.338417 48 1 0 5.301327 0.407643 -2.486069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055917 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712128 3.122983 4.815566 7 N 5.912205 4.734293 6.521273 2.772881 1.349577 8 N 7.136058 4.963736 6.344696 4.780256 2.187867 9 N 9.345860 12.855681 15.789332 9.556289 11.125798 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653925 2.961041 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918413 4.078987 6.374926 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015991 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254755 9.968648 4.388115 5.657660 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937868 3.808897 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124285 5.859812 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636035 11.128794 5.189849 6.622869 25 C 7.053729 5.364571 6.576724 4.013808 2.088021 26 C 4.698072 8.708949 12.423359 6.535648 7.699225 27 C 4.973002 8.083972 11.083462 4.944705 6.771783 28 C 6.072588 9.988697 13.530159 7.465371 8.733280 29 C 6.289889 9.446843 12.305422 6.114119 7.924283 30 C 6.761257 10.325258 13.481422 7.288094 8.838251 31 C 8.185532 11.716888 14.742034 8.515691 10.081115 32 H 2.767224 2.329098 6.072288 3.303053 4.099014 33 H 3.256712 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939818 6.928044 2.532643 5.191265 36 H 4.786747 3.886279 5.438057 3.107207 5.164712 37 H 3.830536 4.584624 7.059772 3.847753 5.932864 38 H 5.192022 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843721 3.436312 6.098991 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168661 6.683608 44 H 7.988075 6.365394 7.067432 4.607547 3.129264 45 H 4.428416 8.666796 12.651803 7.013075 7.895220 46 H 4.905286 7.481548 10.171295 4.051921 6.173034 47 H 6.770905 10.836246 14.517120 8.492517 9.609379 48 H 7.114108 9.936740 12.434218 6.290335 8.272130 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608831 10.738295 12.739417 0.000000 10 C 3.231795 2.969041 4.488288 10.393222 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589139 2.425797 3.605261 10.456592 1.545803 13 C 4.669997 3.409157 4.386777 11.831895 1.533403 14 C 3.018416 5.376602 7.010244 10.085082 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296379 4.661409 12.930999 2.574527 17 C 5.495850 3.687967 4.700325 12.223311 2.546930 18 C 1.376571 5.989046 7.757360 6.861708 4.436284 19 C 6.849444 5.215235 5.204195 14.225843 3.864169 20 C 6.830501 4.712962 5.236658 13.575000 3.842030 21 C 6.061158 2.196960 1.323656 12.320749 3.595120 22 C 2.314018 6.459335 7.932033 7.769449 4.804763 23 C 7.391511 5.363712 5.451024 14.495585 4.329254 24 C 2.453373 6.717375 8.618579 5.392281 5.550726 25 C 6.404670 1.322755 1.352588 11.785544 4.116895 26 C 3.743709 7.842131 9.627338 4.830638 6.819129 27 C 2.828654 6.601374 8.684951 4.831126 5.640384 28 C 4.877712 8.717953 10.571807 3.509255 7.924685 29 C 4.213764 7.615866 9.717657 3.509376 6.931852 30 C 5.070245 8.620702 10.617575 2.590961 7.978376 31 C 6.464512 9.759815 11.764012 1.162684 9.297845 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975682 2.731236 4.161859 9.485918 2.159913 34 H 4.070060 3.300896 3.916529 11.136651 2.193617 35 H 2.788832 5.287868 7.162271 9.302661 2.829140 36 H 4.056950 5.499280 6.959495 11.051019 2.764578 37 H 3.249716 6.381141 7.969546 10.118009 3.498893 38 H 3.790141 1.920709 4.050612 9.743688 1.932024 39 H 5.269196 3.536692 4.938843 11.522502 2.709380 40 H 7.581393 6.052062 5.759784 15.064883 4.726809 41 H 7.572041 5.288364 5.822233 13.983811 4.712078 42 H 6.412312 3.226026 2.152757 12.924676 4.004452 43 H 3.358086 7.318109 8.674035 7.740843 5.823873 44 H 7.107212 2.102387 2.149581 11.951672 4.950637 45 H 4.108536 8.202065 9.821792 5.631443 7.093188 46 H 2.446979 5.922933 8.084786 5.650215 4.884235 47 H 5.844445 9.635591 11.407910 3.492276 8.893205 48 H 4.842405 7.804109 9.969364 3.492706 7.274593 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938687 5.581600 7.045895 5.325876 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679872 8.326094 6.620462 4.728341 27 C 5.219295 5.885470 7.081125 5.345126 4.121074 28 C 7.360711 7.820490 9.434409 7.690335 5.975667 29 C 6.581722 7.151266 8.351127 6.619103 5.506201 30 C 7.542749 8.031670 9.450551 7.694309 6.305569 31 C 8.916925 9.357408 10.751288 8.998538 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185680 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920043 6.387467 5.616460 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818389 8.580525 6.945462 4.859429 46 H 4.566112 5.328944 6.253268 4.559622 3.714014 47 H 8.300353 8.701546 10.409955 8.675428 6.872128 48 H 7.044677 7.611726 8.613053 6.933265 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286140 6.827747 4.503042 4.967809 22 C 6.654631 7.289122 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797893 1.469648 9.267843 9.165724 25 C 4.878311 4.314084 7.253570 5.543563 5.039921 26 C 9.117099 9.143454 2.509658 10.483534 10.510190 27 C 8.136402 7.597781 2.481219 9.433184 8.964644 28 C 10.316845 10.141707 3.778426 11.674838 11.520458 29 C 9.457593 8.766780 3.760659 10.737421 10.123233 30 C 10.474941 9.978199 4.270776 11.795608 11.350209 31 C 11.821728 11.197363 5.699034 13.127680 12.559277 32 H 2.736694 3.857047 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891524 4.123423 4.789267 4.167405 5.117063 35 H 4.547008 3.839364 4.089927 5.565104 4.988112 36 H 3.345349 3.003216 5.342258 4.126973 3.842812 37 H 4.526216 4.631123 4.294148 5.487939 5.574457 38 H 4.015139 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781836 7.101116 4.363322 5.343291 43 H 7.573202 8.328465 2.219827 8.915729 9.582053 44 H 5.764071 4.861777 7.957790 6.324347 5.492402 45 H 9.227919 9.524071 2.744105 10.599317 10.867123 46 H 7.388441 6.654085 2.669063 8.637355 8.005644 47 H 11.240174 11.164338 4.653813 12.608159 12.542958 48 H 9.807942 8.861084 4.628225 11.031358 10.182047 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831955 2.536957 9.801343 0.000000 25 C 2.089372 7.653757 5.590005 7.959523 0.000000 26 C 8.831369 3.022846 11.093196 1.402964 9.029182 27 C 8.055389 3.775693 9.774207 1.402382 7.837868 28 C 9.883823 4.406271 12.200369 2.424425 9.869631 29 C 9.194306 4.956927 11.009057 2.425332 8.787786 30 C 10.053219 5.215040 12.167418 2.801321 9.763642 31 C 11.285983 6.619655 13.438934 4.229598 10.848321 32 H 4.932053 4.210175 4.841778 5.685542 6.023789 33 H 3.200708 3.813815 6.125282 4.665761 3.870579 34 H 2.644134 4.597201 5.107105 6.059893 4.134403 35 H 6.395687 4.867236 5.722395 4.890386 6.516176 36 H 6.130333 5.780775 4.311370 6.390270 6.561046 37 H 6.992463 4.639005 5.928882 5.348565 7.579847 38 H 3.676107 5.656101 5.115234 5.628943 3.138568 39 H 4.673288 7.271876 3.372147 7.420731 4.257629 40 H 5.014881 8.509363 2.162193 9.983304 6.292920 41 H 5.752469 9.428398 2.144692 9.837585 5.504522 42 H 1.081204 6.933268 5.138544 8.219859 3.149161 43 H 7.602229 1.080621 9.816621 2.946992 8.460018 44 H 3.135160 8.472848 6.176517 8.523584 1.081474 45 H 8.938718 2.724625 11.328465 2.165072 9.361454 46 H 7.495500 4.041941 8.879641 2.146510 7.179503 47 H 10.709674 5.065161 13.184780 3.407462 10.753436 48 H 9.557911 5.899373 11.170670 3.408667 8.934282 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701880 5.033335 6.817910 6.267592 7.067057 34 H 7.053710 6.561760 8.284145 7.868319 8.649488 35 H 6.246464 4.652226 7.182042 5.841657 7.013053 36 H 7.700590 6.336365 8.755503 7.577680 8.706250 37 H 6.539019 5.498994 7.627071 6.752628 7.724396 38 H 6.922304 5.333520 7.787594 6.409673 7.568136 39 H 8.795609 7.042539 9.686068 8.119191 9.389370 40 H 11.140721 10.255908 12.380700 11.587583 12.590586 41 H 11.208400 9.504666 12.145446 10.585483 11.866435 42 H 9.152787 8.599552 10.284863 9.794147 10.582124 43 H 2.913955 4.322643 4.250371 5.322036 5.296146 44 H 9.590788 8.255365 10.319912 9.086110 10.091703 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387750 3.255225 0.000000 34 H 10.014031 2.600322 1.779291 0.000000 35 H 8.253200 3.058780 4.263550 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521862 1.776177 37 H 9.030428 2.473889 4.856454 4.871169 1.774211 38 H 8.739431 4.031682 2.596255 3.461022 3.486425 39 H 10.539913 4.317401 4.524858 4.582935 3.537711 40 H 13.949310 4.492492 6.144177 4.647854 6.435116 41 H 13.012466 5.803938 6.595762 6.117199 5.550282 42 H 11.860681 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653324 5.377855 5.923690 44 H 11.080745 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852248 7.031721 6.730753 46 H 4.595074 5.568999 4.604009 6.095418 3.760358 47 H 2.674790 8.952425 7.677649 9.100725 8.212683 48 H 2.674674 8.044443 6.794678 8.420454 6.039876 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929333 6.131869 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655062 43 H 6.816024 5.599299 6.650638 8.332472 9.349279 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028965 6.785756 7.414459 9.288285 11.167953 46 H 5.482112 4.845304 4.479012 6.044114 9.511438 47 H 9.751569 8.559787 8.797375 10.735295 13.276251 48 H 7.808048 7.138965 6.533417 8.108693 11.938672 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473609 7.597078 0.000000 44 H 5.766182 4.166474 9.281407 0.000000 45 H 11.638140 9.138469 2.245584 10.004342 0.000000 46 H 8.497674 8.098978 4.796305 7.573938 4.297090 47 H 13.190342 11.064158 4.696869 11.209082 2.451696 48 H 10.539256 10.243500 6.345035 9.119194 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637804262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2323 1679. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000413 -0.000002914 -0.000001928 2 9 0.000000292 -0.000002226 -0.000000758 3 9 -0.000000141 0.000001185 -0.000000231 4 8 -0.000000162 0.000001353 0.000000563 5 7 -0.000000129 -0.000000990 0.000002814 6 7 0.000000090 -0.000000207 -0.000001239 7 7 -0.000000174 0.000000287 0.000003410 8 7 -0.000000129 -0.000001204 0.000004915 9 7 -0.000000305 0.000002444 0.000000022 10 6 -0.000000037 0.000000028 0.000000085 11 6 0.000000139 -0.000000375 -0.000001562 12 6 0.000000108 -0.000001341 0.000001197 13 6 -0.000000049 0.000000337 -0.000000030 14 6 0.000000035 0.000001027 -0.000002662 15 6 0.000000218 -0.000000963 -0.000001549 16 6 0.000000142 -0.000000801 -0.000000374 17 6 -0.000000205 0.000001783 0.000000323 18 6 0.000000193 -0.000001029 -0.000001410 19 6 0.000000091 -0.000000555 -0.000000470 20 6 -0.000000247 0.000002098 0.000000226 21 6 -0.000000007 -0.000001800 0.000003513 22 6 0.000000408 -0.000002565 -0.000001694 23 6 -0.000000100 0.000000914 -0.000000163 24 6 0.000000107 -0.000000317 -0.000001076 25 6 -0.000000290 0.000000183 0.000004742 26 6 0.000000127 -0.000001158 -0.000001148 27 6 -0.000000081 0.000001230 -0.000000655 28 6 0.000000098 -0.000000449 -0.000000806 29 6 -0.000000274 0.000001938 -0.000000421 30 6 -0.000000151 0.000001113 -0.000000530 31 6 -0.000000095 0.000001898 -0.000000260 32 1 0.000000261 -0.000001284 -0.000001996 33 1 0.000000096 -0.000001406 0.000001341 34 1 0.000000230 -0.000002374 0.000000789 35 1 -0.000000100 0.000001926 -0.000002256 36 1 -0.000000011 0.000001445 -0.000002707 37 1 0.000000133 0.000000682 -0.000003816 38 1 -0.000000258 0.000001408 0.000001692 39 1 -0.000000347 0.000002686 0.000000604 40 1 0.000000208 -0.000001469 -0.000000798 41 1 -0.000000402 0.000003226 0.000000483 42 1 0.000000175 -0.000002895 0.000003108 43 1 0.000000514 -0.000003492 -0.000001813 44 1 -0.000000431 0.000001033 0.000005633 45 1 0.000000359 -0.000002352 -0.000001433 46 1 -0.000000169 0.000001866 -0.000000613 47 1 0.000000200 -0.000001081 -0.000000938 48 1 -0.000000343 0.000003160 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001527 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 0.000000019 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= 6.96D-11 DEPred=-3.42D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.09517252D-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: 0.76016 0.23984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 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 0.000010 0.000004 NO Predicted change in Energy=-2.915412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699193 2.560511 2 9 0 -3.564200 -1.141138 1.726117 3 9 0 -6.997826 -1.095859 -1.446825 4 8 0 -0.865136 0.299104 -1.248621 5 7 0 -2.138684 2.031013 0.744901 6 7 0 1.551831 -1.018684 0.226077 7 7 0 -1.836905 2.740396 -0.362827 8 7 0 -3.519357 3.728118 0.763299 9 7 0 8.662034 0.908779 -1.677662 10 6 0 -1.555351 -0.206455 -0.134779 11 6 0 -0.883255 -1.559373 0.254229 12 6 0 -1.436222 0.798078 1.034079 13 6 0 -3.029948 -0.451156 -0.476843 14 6 0 -0.800259 -2.502908 -0.946772 15 6 0 0.480488 -1.380396 0.864380 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507678 -0.230944 -1.770222 18 6 0 2.651607 -0.963625 1.052157 19 6 0 -5.296487 -1.126416 0.164182 20 6 0 -4.838471 -0.441990 -2.116404 21 6 0 -3.143248 2.630364 1.400122 22 6 0 2.402605 -1.301814 2.359314 23 6 0 -5.711751 -0.886719 -1.136788 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694761 3.745799 -0.308720 26 6 0 5.110004 -0.509815 1.272887 27 6 0 4.036722 -0.229541 -0.871128 28 6 0 6.322521 -0.131794 0.722079 29 6 0 5.244365 0.149966 -1.433820 30 6 0 6.396696 0.200977 -0.638268 31 6 0 7.645467 0.591183 -1.211231 32 1 0 -1.524013 -2.012516 1.016872 33 1 0 -0.379406 1.029944 1.189493 34 1 0 -1.852704 0.390280 1.955064 35 1 0 -0.145845 -2.084456 -1.712892 36 1 0 -1.791228 -2.664028 -1.378801 37 1 0 -0.399243 -3.470725 -0.634990 38 1 0 -1.068409 1.252704 -1.303736 39 1 0 -2.801787 0.108822 -2.519677 40 1 0 -5.983362 -1.475472 0.925899 41 1 0 -5.196849 -0.267899 -3.124661 42 1 0 -3.555727 2.243190 2.321512 43 1 0 3.085090 -1.341507 3.196203 44 1 0 -2.716510 4.514513 -1.069109 45 1 0 5.073553 -0.764633 2.326791 46 1 0 3.139907 -0.270836 -1.478753 47 1 0 7.214247 -0.092795 1.338421 48 1 0 5.301336 0.407610 -2.486078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055911 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122984 4.815571 7 N 5.912198 4.734294 6.521273 2.772882 1.349577 8 N 7.136052 4.963737 6.344695 4.780256 2.187867 9 N 9.345860 12.855686 15.789334 9.556293 11.125813 10 C 3.848764 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653919 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369500 4.135282 2.417632 2.906574 14 C 3.918416 4.078985 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388114 5.657663 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937862 3.808898 6.070224 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124282 5.859810 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128795 5.189850 6.622875 25 C 7.053722 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708950 12.423359 6.535645 7.699224 27 C 4.973002 8.083978 11.083464 4.944712 6.771801 28 C 6.072588 9.988699 13.530159 7.465370 8.733284 29 C 6.289889 9.446849 12.305425 6.114126 7.924302 30 C 6.761257 10.325262 13.481423 7.288098 8.838263 31 C 8.185532 11.716893 14.742036 8.515695 10.081129 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256705 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939816 6.928042 2.532644 5.191265 36 H 4.786749 3.886276 5.438055 3.107208 5.164711 37 H 3.830541 4.584622 7.059771 3.847753 5.932864 38 H 5.192017 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846037 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843717 3.436312 6.098988 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168658 6.683605 44 H 7.988068 6.365395 7.067433 4.607547 3.129264 45 H 4.428415 8.666795 12.651801 7.013069 7.895212 46 H 4.905287 7.481555 10.171299 4.051933 6.173060 47 H 6.770905 10.836247 14.517119 8.492514 9.609378 48 H 7.114108 9.936747 12.434221 6.290346 8.272156 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738311 12.739436 0.000000 10 C 3.231797 2.969042 4.488288 10.393228 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589144 2.425797 3.605261 10.456604 1.545803 13 C 4.669999 3.409157 4.386776 11.831899 1.533403 14 C 3.018414 5.376603 7.010244 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296379 4.661409 12.931003 2.574527 17 C 5.495850 3.687967 4.700324 12.223314 2.546930 18 C 1.376571 5.989047 7.757363 6.861708 4.436284 19 C 6.849444 5.215236 5.204194 14.225846 3.864169 20 C 6.830502 4.712962 5.236656 13.575003 3.842030 21 C 6.061164 2.196960 1.323656 12.320767 3.595119 22 C 2.314019 6.459331 7.932031 7.769449 4.804761 23 C 7.391511 5.363713 5.451023 14.495587 4.329254 24 C 2.453373 6.717380 8.618587 5.392281 5.550728 25 C 6.404674 1.322755 1.352588 11.785562 4.116895 26 C 3.743709 7.842128 9.627337 4.830638 6.819129 27 C 2.828655 6.601392 8.684972 4.831126 5.640392 28 C 4.877712 8.717954 10.571811 3.509255 7.924686 29 C 4.213764 7.615887 9.717681 3.509376 6.931859 30 C 5.070245 8.620714 10.617590 2.590961 7.978380 31 C 6.464513 9.759829 11.764030 1.162684 9.297850 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975689 2.731235 4.161859 9.485932 2.159913 34 H 4.070066 3.300896 3.916529 11.136663 2.193617 35 H 2.788830 5.287868 7.162271 9.302657 2.829140 36 H 4.056949 5.499280 6.959494 11.051015 2.764578 37 H 3.249712 6.381141 7.969546 10.118001 3.498893 38 H 3.790143 1.920709 4.050612 9.743696 1.932024 39 H 5.269196 3.536691 4.938841 11.522505 2.709380 40 H 7.581394 6.052063 5.759784 15.064886 4.726809 41 H 7.572041 5.288364 5.822231 13.983812 4.712078 42 H 6.412318 3.226026 2.152757 12.924694 4.004452 43 H 3.358086 7.318105 8.674032 7.740843 5.823871 44 H 7.107216 2.102387 2.149581 11.951691 4.950637 45 H 4.108536 8.202055 9.821782 5.631443 7.093184 46 H 2.446979 5.922961 8.084815 5.650215 4.884246 47 H 5.844445 9.635588 11.407909 3.492276 8.893204 48 H 4.842406 7.804138 9.969396 3.492706 7.274603 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111300 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581606 7.045897 5.325874 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679873 8.326093 6.620463 4.728341 27 C 5.219296 5.885485 7.081130 5.345120 4.121074 28 C 7.360711 7.820493 9.434410 7.690334 5.975667 29 C 6.581722 7.151281 8.351132 6.619096 5.506201 30 C 7.542749 8.031680 9.450554 7.694305 6.305569 31 C 8.916925 9.357419 10.751292 8.998535 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746068 39 H 3.762738 3.868983 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920042 6.387466 5.616461 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818383 8.580522 6.945465 4.859429 46 H 4.566113 5.328964 6.253276 4.559612 3.714015 47 H 8.300353 8.701546 10.409954 8.675429 6.872128 48 H 7.044677 7.611745 8.613061 6.933257 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286138 6.827751 4.503042 4.967807 22 C 6.654631 7.289121 1.372965 8.007833 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469647 9.267845 9.165724 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117099 9.143453 2.509658 10.483534 10.510188 27 C 8.136406 7.597785 2.481219 9.433188 8.964647 28 C 10.316846 10.141706 3.778426 11.674839 11.520458 29 C 9.457598 8.766784 3.760659 10.737425 10.123236 30 C 10.474944 9.978201 4.270776 11.795610 11.350210 31 C 11.821732 11.197365 5.699034 13.127683 12.559279 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891524 4.123422 4.789271 4.167404 5.117063 35 H 4.547006 3.839363 4.089926 5.565102 4.988111 36 H 3.345346 3.003216 5.342257 4.126970 3.842811 37 H 4.526215 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781834 7.101121 4.363320 5.343288 43 H 7.573203 8.328464 2.219827 8.915729 9.582053 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227917 9.524067 2.744105 10.599315 10.867120 46 H 7.388447 6.654091 2.669063 8.637360 8.005649 47 H 11.240174 11.164337 4.653813 12.608159 12.542957 48 H 9.807949 8.861091 4.628225 11.031363 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831963 2.536957 9.801344 0.000000 25 C 2.089372 7.653754 5.590005 7.959530 0.000000 26 C 8.831370 3.022846 11.093195 1.402964 9.029180 27 C 8.055408 3.775693 9.774210 1.402382 7.837888 28 C 9.883828 4.406271 12.200369 2.424425 9.869633 29 C 9.194327 4.956927 11.009060 2.425332 8.787809 30 C 10.053233 5.215040 12.167420 2.801321 9.763655 31 C 11.286000 6.619655 13.438936 4.229598 10.848338 32 H 4.932052 4.210176 4.841779 5.685541 6.023789 33 H 3.200708 3.813812 6.125282 4.665769 3.870579 34 H 2.644133 4.597201 5.107105 6.059899 4.134403 35 H 6.395687 4.867237 5.722393 4.890384 6.516176 36 H 6.130331 5.780776 4.311368 6.390268 6.561046 37 H 6.992463 4.639007 5.928881 5.348562 7.579847 38 H 3.676107 5.656097 5.115235 5.628945 3.138568 39 H 4.673286 7.271874 3.372147 7.420731 4.257628 40 H 5.014880 8.509365 2.162193 9.983306 6.292921 41 H 5.752467 9.428397 2.144692 9.837585 5.504520 42 H 1.081204 6.933268 5.138542 8.219867 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460014 44 H 3.135160 8.472844 6.176517 8.523590 1.081474 45 H 8.938710 2.724625 11.328463 2.165072 9.361443 46 H 7.495527 4.041941 8.879646 2.146511 7.179533 47 H 10.709674 5.065160 13.184779 3.407462 10.753433 48 H 9.557939 5.899373 11.170674 3.408667 8.934315 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701880 5.033353 6.817913 6.267610 7.067069 34 H 7.053711 6.561774 8.284149 7.868333 8.649498 35 H 6.246465 4.652219 7.182042 5.841650 7.013050 36 H 7.700591 6.336360 8.755503 7.577674 8.706247 37 H 6.539021 5.498983 7.627070 6.752617 7.724389 38 H 6.922301 5.333531 7.787593 6.409685 7.568142 39 H 8.795607 7.042543 9.686066 8.119196 9.389371 40 H 11.140721 10.255912 12.380701 11.587587 12.590589 41 H 11.208398 9.504668 12.145444 10.585485 11.866435 42 H 9.152789 8.599571 10.284868 9.794167 10.582139 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590785 8.255386 10.319914 9.086133 10.091717 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387763 3.255224 0.000000 34 H 10.014042 2.600321 1.779291 0.000000 35 H 8.253196 3.058780 4.263552 4.742529 0.000000 36 H 9.983771 2.497023 4.715379 4.521861 1.776177 37 H 9.030421 2.473889 4.856454 4.871169 1.774211 38 H 8.739439 4.031682 2.596255 3.461022 3.486426 39 H 10.539915 4.317403 4.524858 4.582934 3.537711 40 H 13.949314 4.492492 6.144177 4.647854 6.435113 41 H 13.012467 5.803940 6.595762 6.117198 5.550280 42 H 11.860697 4.892952 3.583636 2.543196 6.828780 43 H 6.630068 5.142330 4.653321 5.377855 5.923692 44 H 11.080762 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852240 7.031717 6.730757 46 H 4.595074 5.568998 4.604034 6.095436 3.760347 47 H 2.674790 8.952425 7.677649 9.100726 8.212684 48 H 2.674674 8.044443 6.794701 8.420472 6.039867 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344256 4.655061 43 H 6.816025 5.599302 6.650634 8.332470 9.349280 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028968 6.785762 7.414450 9.288281 11.167952 46 H 5.482103 4.845287 4.479032 6.044121 9.511443 47 H 9.751570 8.559789 8.797372 10.735293 13.276251 48 H 7.808040 7.138950 6.533435 8.108700 11.938677 41 42 43 44 45 41 H 0.000000 42 H 6.217689 0.000000 43 H 10.473608 7.597077 0.000000 44 H 5.766181 4.166474 9.281402 0.000000 45 H 11.638137 9.138462 2.245583 10.004329 0.000000 46 H 8.497678 8.099003 4.796306 7.573969 4.297090 47 H 13.190340 11.064160 4.696869 11.209078 2.451697 48 H 10.539260 10.243527 6.345035 9.119228 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636197503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2847 1664. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000002912 -0.000001933 2 9 0.000000299 -0.000002227 -0.000000716 3 9 -0.000000103 0.000001192 -0.000000223 4 8 -0.000000193 0.000001338 0.000000554 5 7 -0.000000037 -0.000001063 0.000002769 6 7 0.000000093 -0.000000156 -0.000001258 7 7 -0.000000199 0.000000309 0.000003416 8 7 -0.000000092 -0.000001167 0.000004842 9 7 -0.000000249 0.000002474 -0.000000004 10 6 0.000000016 0.000000029 0.000000072 11 6 0.000000127 -0.000000372 -0.000001564 12 6 0.000000091 -0.000001333 0.000001210 13 6 -0.000000012 0.000000341 -0.000000002 14 6 0.000000035 0.000001010 -0.000002656 15 6 0.000000210 -0.000000992 -0.000001539 16 6 0.000000086 -0.000000810 -0.000000387 17 6 -0.000000245 0.000001782 0.000000269 18 6 0.000000183 -0.000001076 -0.000001350 19 6 0.000000083 -0.000000545 -0.000000501 20 6 -0.000000257 0.000002089 0.000000246 21 6 -0.000000045 -0.000001737 0.000003521 22 6 0.000000386 -0.000002572 -0.000001693 23 6 -0.000000098 0.000000916 -0.000000158 24 6 0.000000097 -0.000000328 -0.000001063 25 6 -0.000000339 0.000000181 0.000004791 26 6 0.000000229 -0.000001154 -0.000001147 27 6 -0.000000089 0.000001252 -0.000000707 28 6 0.000000115 -0.000000429 -0.000000949 29 6 -0.000000129 0.000001973 -0.000000366 30 6 -0.000000056 0.000001142 -0.000000529 31 6 -0.000000366 0.000001801 -0.000000141 32 1 0.000000255 -0.000001284 -0.000001995 33 1 0.000000095 -0.000001403 0.000001336 34 1 0.000000222 -0.000002383 0.000000807 35 1 -0.000000094 0.000001934 -0.000002259 36 1 -0.000000017 0.000001443 -0.000002709 37 1 0.000000135 0.000000682 -0.000003815 38 1 -0.000000266 0.000001412 0.000001691 39 1 -0.000000332 0.000002687 0.000000597 40 1 0.000000217 -0.000001463 -0.000000797 41 1 -0.000000394 0.000003223 0.000000486 42 1 0.000000168 -0.000002914 0.000003142 43 1 0.000000501 -0.000003485 -0.000001836 44 1 -0.000000430 0.000001014 0.000005644 45 1 0.000000350 -0.000002373 -0.000001430 46 1 -0.000000187 0.000001882 -0.000000611 47 1 0.000000164 -0.000001103 -0.000000949 48 1 -0.000000367 0.000003175 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000020 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= -5.14D-11 DEPred=-2.92D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.71636974D-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: 0.47121 0.52879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 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2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 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1.92677 A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 0.00000 2.12501 A64 2.08571 0.00000 -0.00000 0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 -0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 0.00000 -0.00000 2.11046 A73 2.07377 0.00000 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0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 -0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 -0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 0.00000 0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 0.00000 -0.00000 0.00000 0.00000 1.12699 D55 -0.97566 0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 0.00000 -0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 0.00000 0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 -0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 -0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 -0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00000 0.00000 0.00000 1.91646 D64 -1.25246 0.00000 0.00000 0.00000 0.00000 -1.25245 D65 -2.18634 0.00000 0.00000 0.00000 0.00000 -2.18634 D66 0.92794 0.00000 0.00000 0.00000 0.00000 0.92794 D67 -0.12142 0.00000 0.00000 0.00000 0.00000 -0.12141 D68 2.99286 0.00000 0.00000 0.00000 0.00000 2.99286 D69 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 -0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 -0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 -0.00000 0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 -0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D89 -3.12422 0.00000 0.00000 -0.00000 0.00000 -3.12422 D90 0.01755 0.00000 0.00000 -0.00000 0.00000 0.01755 D91 0.01575 0.00000 0.00001 -0.00000 0.00000 0.01576 D92 -3.12566 0.00000 0.00001 -0.00000 0.00000 -3.12566 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 -0.00000 0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.274390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699202 2.560509 2 9 0 -3.564198 -1.141132 1.726120 3 9 0 -6.997829 -1.095855 -1.446818 4 8 0 -0.865137 0.299098 -1.248625 5 7 0 -2.138679 2.031013 0.744896 6 7 0 1.551830 -1.018685 0.226077 7 7 0 -1.836901 2.740393 -0.362835 8 7 0 -3.519348 3.728121 0.763295 9 7 0 8.662030 0.908793 -1.677657 10 6 0 -1.555350 -0.206457 -0.134782 11 6 0 -0.883256 -1.559376 0.254228 12 6 0 -1.436218 0.798078 1.034075 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800262 -2.502912 -0.946772 15 6 0 0.480487 -1.380400 0.864380 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507679 -0.230947 -1.770222 18 6 0 2.651606 -0.963629 1.052157 19 6 0 -5.296487 -1.126411 0.164187 20 6 0 -4.838473 -0.441992 -2.116402 21 6 0 -3.143240 2.630367 1.400119 22 6 0 2.402605 -1.301821 2.359314 23 6 0 -5.711753 -0.886717 -1.136783 24 6 0 3.948690 -0.565169 0.487652 25 6 0 -2.694756 3.745798 -0.308726 26 6 0 5.110004 -0.509821 1.272887 27 6 0 4.036719 -0.229532 -0.871124 28 6 0 6.322520 -0.131797 0.722080 29 6 0 5.244361 0.149979 -1.433815 30 6 0 6.396693 0.200984 -0.638264 31 6 0 7.645463 0.591194 -1.211227 32 1 0 -1.524014 -2.012517 1.016872 33 1 0 -0.379402 1.029942 1.189486 34 1 0 -1.852699 0.390281 1.955061 35 1 0 -0.145846 -2.084462 -1.712892 36 1 0 -1.791230 -2.664031 -1.378801 37 1 0 -0.399246 -3.470729 -0.634989 38 1 0 -1.068409 1.252698 -1.303742 39 1 0 -2.801789 0.108815 -2.519679 40 1 0 -5.983362 -1.475464 0.925906 41 1 0 -5.196852 -0.267903 -3.124659 42 1 0 -3.555717 2.243195 2.321511 43 1 0 3.085089 -1.341516 3.196201 44 1 0 -2.716506 4.514511 -1.069117 45 1 0 5.073554 -0.764648 2.326790 46 1 0 3.139903 -0.270822 -1.478748 47 1 0 7.214247 -0.092803 1.338421 48 1 0 5.301331 0.407630 -2.486072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055916 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122983 4.815567 7 N 5.912204 4.734293 6.521272 2.772882 1.349577 8 N 7.136056 4.963735 6.344696 4.780257 2.187867 9 N 9.345860 12.855681 15.789334 9.556291 11.125801 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653924 2.961040 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918414 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254754 9.968648 4.388115 5.657659 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937866 3.808896 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124285 5.859811 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636035 11.128795 5.189850 6.622869 25 C 7.053728 5.364571 6.576724 4.013808 2.088021 26 C 4.698071 8.708947 12.423359 6.535647 7.699221 27 C 4.973002 8.083974 11.083464 4.944708 6.771788 28 C 6.072588 9.988696 13.530159 7.465370 8.733278 29 C 6.289889 9.446845 12.305425 6.114122 7.924288 30 C 6.761257 10.325258 13.481423 7.288096 8.838253 31 C 8.185532 11.716888 14.742036 8.515693 10.081117 32 H 2.767224 2.329098 6.072288 3.303053 4.099014 33 H 3.256711 3.891589 7.434560 2.591227 2.072404 34 H 3.393043 2.308001 6.344583 3.353684 2.058709 35 H 4.383498 4.939819 6.928045 2.532643 5.191265 36 H 4.786747 3.886280 5.438057 3.107206 5.164712 37 H 3.830537 4.584624 7.059772 3.847753 5.932864 38 H 5.192022 4.597766 6.379200 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843719 3.436311 6.098991 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168661 6.683607 44 H 7.988074 6.365393 7.067431 4.607547 3.129264 45 H 4.428415 8.666793 12.651801 7.013072 7.895214 46 H 4.905286 7.481551 10.171298 4.051927 6.173043 47 H 6.770905 10.836244 14.517119 8.492516 9.609375 48 H 7.114108 9.936742 12.434221 6.290340 8.272138 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608831 10.738299 12.739420 0.000000 10 C 3.231795 2.969041 4.488289 10.393224 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589139 2.425797 3.605261 10.456594 1.545803 13 C 4.669998 3.409157 4.386777 11.831896 1.533403 14 C 3.018416 5.376602 7.010245 10.085082 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520077 4.296378 4.661409 12.931000 2.574527 17 C 5.495850 3.687967 4.700326 12.223313 2.546930 18 C 1.376571 5.989046 7.757360 6.861708 4.436284 19 C 6.849444 5.215234 5.204194 14.225844 3.864169 20 C 6.830502 4.712962 5.236658 13.575003 3.842030 21 C 6.061158 2.196960 1.323656 12.320751 3.595120 22 C 2.314019 6.459334 7.932031 7.769449 4.804762 23 C 7.391511 5.363712 5.451024 14.495586 4.329254 24 C 2.453373 6.717376 8.618580 5.392281 5.550726 25 C 6.404671 1.322755 1.352588 11.785548 4.116895 26 C 3.743709 7.842128 9.627334 4.830638 6.819128 27 C 2.828655 6.601380 8.684957 4.831126 5.640387 28 C 4.877712 8.717951 10.571804 3.509255 7.924685 29 C 4.213764 7.615873 9.717664 3.509376 6.931854 30 C 5.070245 8.620704 10.617577 2.590961 7.978377 31 C 6.464512 9.759819 11.764015 1.162684 9.297846 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975682 2.731236 4.161859 9.485919 2.159913 34 H 4.070060 3.300896 3.916529 11.136652 2.193617 35 H 2.788832 5.287868 7.162272 9.302660 2.829140 36 H 4.056950 5.499279 6.959495 11.051019 2.764578 37 H 3.249715 6.381141 7.969547 10.118008 3.498893 38 H 3.790142 1.920709 4.050613 9.743691 1.932024 39 H 5.269196 3.536692 4.938844 11.522504 2.709380 40 H 7.581393 6.052061 5.759783 15.064884 4.726809 41 H 7.572042 5.288363 5.822234 13.983813 4.712078 42 H 6.412312 3.226026 2.152757 12.924678 4.004452 43 H 3.358086 7.318109 8.674033 7.740843 5.823872 44 H 7.107213 2.102387 2.149581 11.951677 4.950637 45 H 4.108536 8.202059 9.821784 5.631443 7.093185 46 H 2.446979 5.922944 8.084796 5.650215 4.884240 47 H 5.844445 9.635588 11.407905 3.492276 8.893204 48 H 4.842406 7.804120 9.969375 3.492706 7.274596 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581600 7.045896 5.325877 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679869 8.326093 6.620463 4.728341 27 C 5.219296 5.885474 7.081127 5.345125 4.121074 28 C 7.360711 7.820488 9.434409 7.690336 5.975667 29 C 6.581722 7.151269 8.351129 6.619101 5.506201 30 C 7.542749 8.031671 9.450552 7.694309 6.305569 31 C 8.916925 9.357409 10.751290 8.998538 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605988 6.464841 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616460 43 H 4.944738 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356939 6.818383 8.580523 6.945464 4.859429 46 H 4.566113 5.328951 6.253272 4.559619 3.714015 47 H 8.300353 8.701542 10.409954 8.675429 6.872128 48 H 7.044677 7.611731 8.613057 6.933263 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286140 6.827747 4.503042 4.967809 22 C 6.654630 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797893 1.469647 9.267844 9.165725 25 C 4.878310 4.314083 7.253571 5.543562 5.039921 26 C 9.117097 9.143454 2.509658 10.483533 10.510189 27 C 8.136403 7.597784 2.481219 9.433186 8.964646 28 C 10.316844 10.141707 3.778426 11.674837 11.520459 29 C 9.457595 8.766783 3.760659 10.737423 10.123235 30 C 10.474941 9.978201 4.270776 11.795608 11.350211 31 C 11.821729 11.197364 5.699034 13.127681 12.559279 32 H 2.736694 3.857047 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891524 4.123423 4.789266 4.167405 5.117063 35 H 4.547008 3.839365 4.089927 5.565105 4.988113 36 H 3.345349 3.003216 5.342258 4.126974 3.842812 37 H 4.526216 4.631123 4.294149 5.487939 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781837 7.101115 4.363322 5.343292 43 H 7.573201 8.328464 2.219827 8.915728 9.582053 44 H 5.764070 4.861777 7.957791 6.324346 5.492401 45 H 9.227916 9.524069 2.744105 10.599314 10.867122 46 H 7.388444 6.654089 2.669063 8.637358 8.005648 47 H 11.240173 11.164338 4.653813 12.608158 12.542958 48 H 9.807945 8.861088 4.628225 11.031361 10.182050 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831955 2.536957 9.801344 0.000000 25 C 2.089372 7.653756 5.590004 7.959525 0.000000 26 C 8.831365 3.022846 11.093195 1.402964 9.029179 27 C 8.055394 3.775693 9.774209 1.402382 7.837875 28 C 9.883820 4.406271 12.200369 2.424425 9.869629 29 C 9.194311 4.956927 11.009060 2.425332 8.787794 30 C 10.053220 5.215040 12.167419 2.801321 9.763645 31 C 11.285985 6.619655 13.438935 4.229598 10.848325 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200708 3.813814 6.125282 4.665761 3.870579 34 H 2.644134 4.597199 5.107105 6.059892 4.134403 35 H 6.395688 4.867236 5.722395 4.890386 6.516176 36 H 6.130333 5.780776 4.311370 6.390270 6.561046 37 H 6.992463 4.639006 5.928882 5.348566 7.579847 38 H 3.676107 5.656101 5.115234 5.628944 3.138568 39 H 4.673289 7.271876 3.372147 7.420732 4.257630 40 H 5.014880 8.509363 2.162193 9.983304 6.292919 41 H 5.752470 9.428398 2.144692 9.837586 5.504521 42 H 1.081204 6.933265 5.138545 8.219859 3.149161 43 H 7.602227 1.080621 9.816620 2.946992 8.460018 44 H 3.135160 8.472848 6.176516 8.523586 1.081474 45 H 8.938710 2.724625 11.328463 2.165072 9.361447 46 H 7.495510 4.041941 8.879644 2.146510 7.179515 47 H 10.709668 5.065160 13.184779 3.407462 10.753431 48 H 9.557920 5.899373 11.170673 3.408667 8.934294 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389081 33 H 5.701877 5.033340 6.817907 6.267595 7.067058 34 H 7.053707 6.561763 8.284142 7.868322 8.649488 35 H 6.246466 4.652224 7.182043 5.841656 7.013053 36 H 7.700591 6.336364 8.755504 7.577679 8.706250 37 H 6.539022 5.498991 7.627073 6.752626 7.724395 38 H 6.922303 5.333525 7.787593 6.409678 7.568138 39 H 8.795609 7.042542 9.686068 8.119195 9.389372 40 H 11.140720 10.255910 12.380699 11.587584 12.590587 41 H 11.208400 9.504668 12.145446 10.585486 11.866437 42 H 9.152783 8.599557 10.284859 9.794151 10.582125 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590785 8.255373 10.319911 9.086118 10.091707 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387752 3.255225 0.000000 34 H 10.014031 2.600322 1.779291 0.000000 35 H 8.253199 3.058780 4.263550 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521862 1.776177 37 H 9.030428 2.473889 4.856454 4.871169 1.774211 38 H 8.739434 4.031682 2.596255 3.461022 3.486425 39 H 10.539915 4.317401 4.524858 4.582935 3.537711 40 H 13.949311 4.492492 6.144177 4.647854 6.435117 41 H 13.012468 5.803938 6.595762 6.117199 5.550282 42 H 11.860682 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653323 5.377853 5.923691 44 H 11.080749 6.955248 4.765036 5.186626 7.111201 45 H 4.579365 6.841123 5.852242 7.031715 6.730756 46 H 4.595074 5.568999 4.604017 6.095423 3.760354 47 H 2.674790 8.952425 7.677645 9.100721 8.212684 48 H 2.674674 8.044444 6.794684 8.420458 6.039874 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929334 6.131870 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344259 4.655062 43 H 6.816024 5.599300 6.650638 8.332472 9.349278 44 H 7.244550 8.325996 3.662061 4.639133 7.108605 45 H 8.028967 6.785761 7.414455 9.288284 11.167951 46 H 5.482109 4.845299 4.479021 6.044119 9.511440 47 H 9.751570 8.559790 8.797373 10.735295 13.276250 48 H 7.808046 7.138961 6.533424 8.108698 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766181 4.166474 9.281406 0.000000 45 H 11.638139 9.138460 2.245584 10.004335 0.000000 46 H 8.497678 8.098986 4.796305 7.573951 4.297090 47 H 13.190342 11.064153 4.696869 11.209078 2.451697 48 H 10.539260 10.243508 6.345035 9.119207 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637617686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2288 1759. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000002893 -0.000001948 2 9 0.000000291 -0.000002231 -0.000000751 3 9 -0.000000120 0.000001184 -0.000000231 4 8 -0.000000175 0.000001359 0.000000568 5 7 -0.000000049 -0.000001034 0.000002762 6 7 0.000000072 -0.000000195 -0.000001287 7 7 -0.000000197 0.000000305 0.000003448 8 7 -0.000000126 -0.000001169 0.000004842 9 7 -0.000000188 0.000002480 -0.000000033 10 6 -0.000000013 0.000000035 0.000000063 11 6 0.000000139 -0.000000379 -0.000001558 12 6 0.000000100 -0.000001316 0.000001200 13 6 -0.000000029 0.000000335 -0.000000005 14 6 0.000000030 0.000001014 -0.000002648 15 6 0.000000186 -0.000000980 -0.000001527 16 6 0.000000118 -0.000000812 -0.000000364 17 6 -0.000000234 0.000001788 0.000000285 18 6 0.000000188 -0.000001061 -0.000001332 19 6 0.000000088 -0.000000554 -0.000000493 20 6 -0.000000257 0.000002094 0.000000243 21 6 -0.000000027 -0.000001782 0.000003514 22 6 0.000000379 -0.000002571 -0.000001670 23 6 -0.000000092 0.000000916 -0.000000166 24 6 0.000000088 -0.000000322 -0.000001074 25 6 -0.000000302 0.000000174 0.000004780 26 6 0.000000272 -0.000001136 -0.000001114 27 6 -0.000000049 0.000001263 -0.000000760 28 6 0.000000141 -0.000000372 -0.000001120 29 6 0.000000012 0.000001962 -0.000000277 30 6 0.000000047 0.000001164 -0.000000592 31 6 -0.000000664 0.000001719 -0.000000000 32 1 0.000000258 -0.000001283 -0.000001999 33 1 0.000000091 -0.000001406 0.000001339 34 1 0.000000220 -0.000002384 0.000000810 35 1 -0.000000092 0.000001934 -0.000002267 36 1 -0.000000015 0.000001444 -0.000002711 37 1 0.000000135 0.000000683 -0.000003819 38 1 -0.000000256 0.000001406 0.000001686 39 1 -0.000000342 0.000002693 0.000000606 40 1 0.000000213 -0.000001472 -0.000000797 41 1 -0.000000395 0.000003228 0.000000490 42 1 0.000000159 -0.000002919 0.000003140 43 1 0.000000512 -0.000003484 -0.000001826 44 1 -0.000000429 0.000001027 0.000005642 45 1 0.000000333 -0.000002358 -0.000001411 46 1 -0.000000206 0.000001861 -0.000000618 47 1 0.000000130 -0.000001095 -0.000000935 48 1 -0.000000389 0.000003140 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000039 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= 6.37D-12 DEPred=-2.27D-12 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.79428070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47042 0.52958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98261 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.801372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699191 2.560512 2 9 0 -3.564200 -1.141138 1.726117 3 9 0 -6.997825 -1.095860 -1.446826 4 8 0 -0.865136 0.299104 -1.248620 5 7 0 -2.138685 2.031013 0.744901 6 7 0 1.551831 -1.018684 0.226077 7 7 0 -1.836905 2.740396 -0.362827 8 7 0 -3.519359 3.728117 0.763298 9 7 0 8.662034 0.908776 -1.677664 10 6 0 -1.555351 -0.206455 -0.134779 11 6 0 -0.883254 -1.559373 0.254230 12 6 0 -1.436223 0.798079 1.034079 13 6 0 -3.029948 -0.451156 -0.476843 14 6 0 -0.800259 -2.502908 -0.946771 15 6 0 0.480489 -1.380395 0.864381 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507677 -0.230944 -1.770222 18 6 0 2.651607 -0.963624 1.052158 19 6 0 -5.296486 -1.126417 0.164182 20 6 0 -4.838470 -0.441991 -2.116405 21 6 0 -3.143250 2.630364 1.400121 22 6 0 2.402606 -1.301811 2.359315 23 6 0 -5.711750 -0.886720 -1.136789 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694763 3.745799 -0.308720 26 6 0 5.110006 -0.509818 1.272886 27 6 0 4.036721 -0.229538 -0.871127 28 6 0 6.322522 -0.131799 0.722077 29 6 0 5.244364 0.149969 -1.433819 30 6 0 6.396697 0.200976 -0.638268 31 6 0 7.645466 0.591182 -1.211232 32 1 0 -1.524012 -2.012515 1.016873 33 1 0 -0.379407 1.029945 1.189494 34 1 0 -1.852705 0.390280 1.955064 35 1 0 -0.145845 -2.084456 -1.712891 36 1 0 -1.791227 -2.664028 -1.378800 37 1 0 -0.399242 -3.470724 -0.634989 38 1 0 -1.068409 1.252704 -1.303736 39 1 0 -2.801786 0.108822 -2.519677 40 1 0 -5.983362 -1.475472 0.925898 41 1 0 -5.196848 -0.267900 -3.124662 42 1 0 -3.555729 2.243189 2.321511 43 1 0 3.085090 -1.341503 3.196204 44 1 0 -2.716512 4.514513 -1.069109 45 1 0 5.073555 -0.764640 2.326790 46 1 0 3.139906 -0.270830 -1.478751 47 1 0 7.214249 -0.092802 1.338418 48 1 0 5.301335 0.407615 -2.486077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055911 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815572 7 N 5.912197 4.734294 6.521274 2.772882 1.349577 8 N 7.136051 4.963736 6.344693 4.780256 2.187867 9 N 9.345860 12.855686 15.789333 9.556293 11.125815 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653919 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906573 14 C 3.918416 4.078985 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388114 5.657663 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937862 3.808897 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124281 5.859810 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128795 5.189850 6.622877 25 C 7.053721 5.364572 6.576724 4.013808 2.088021 26 C 4.698072 8.708951 12.423359 6.535646 7.699228 27 C 4.973002 8.083978 11.083463 4.944711 6.771800 28 C 6.072588 9.988701 13.530159 7.465370 8.733287 29 C 6.289889 9.446849 12.305424 6.114125 7.924302 30 C 6.761257 10.325263 13.481423 7.288098 8.838265 31 C 8.185532 11.716893 14.742035 8.515695 10.081130 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393039 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939816 6.928041 2.532644 5.191266 36 H 4.786750 3.886276 5.438055 3.107208 5.164711 37 H 3.830542 4.584622 7.059770 3.847753 5.932864 38 H 5.192016 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843716 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168657 6.683605 44 H 7.988067 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666797 12.651802 7.013070 7.895217 46 H 4.905287 7.481554 10.171297 4.051931 6.173057 47 H 6.770905 10.836249 14.517120 8.492515 9.609382 48 H 7.114108 9.936747 12.434220 6.290345 8.272155 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608831 10.738312 12.739439 0.000000 10 C 3.231797 2.969042 4.488288 10.393228 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589145 2.425797 3.605261 10.456605 1.545803 13 C 4.669999 3.409158 4.386775 11.831899 1.533403 14 C 3.018414 5.376603 7.010243 10.085077 2.550135 15 C 1.298477 4.884391 6.488906 8.867918 2.553644 16 C 5.520078 4.296379 4.661408 12.931003 2.574527 17 C 5.495850 3.687967 4.700323 12.223313 2.546930 18 C 1.376571 5.989048 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204193 14.225846 3.864169 20 C 6.830501 4.712963 5.236654 13.575001 3.842030 21 C 6.061165 2.196960 1.323656 12.320769 3.595119 22 C 2.314019 6.459331 7.932031 7.769449 4.804761 23 C 7.391511 5.363713 5.451022 14.495586 4.329254 24 C 2.453373 6.717381 8.618589 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785564 4.116895 26 C 3.743709 7.842132 9.627342 4.830637 6.819130 27 C 2.828655 6.601391 8.684971 4.831126 5.640391 28 C 4.877712 8.717957 10.571815 3.509254 7.924687 29 C 4.213764 7.615886 9.717681 3.509375 6.931859 30 C 5.070245 8.620715 10.617593 2.590961 7.978381 31 C 6.464512 9.759830 11.764032 1.162684 9.297850 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975690 2.731235 4.161860 9.485933 2.159913 34 H 4.070066 3.300896 3.916529 11.136664 2.193617 35 H 2.788830 5.287869 7.162270 9.302655 2.829140 36 H 4.056948 5.499281 6.959493 11.051014 2.764578 37 H 3.249711 6.381142 7.969546 10.118000 3.498893 38 H 3.790144 1.920710 4.050612 9.743696 1.932024 39 H 5.269196 3.536691 4.938840 11.522503 2.709380 40 H 7.581394 6.052063 5.759783 15.064886 4.726809 41 H 7.572041 5.288364 5.822230 13.983811 4.712078 42 H 6.412319 3.226026 2.152757 12.924697 4.004451 43 H 3.358086 7.318104 8.674032 7.740842 5.823871 44 H 7.107217 2.102387 2.149581 11.951693 4.950637 45 H 4.108536 8.202059 9.821789 5.631443 7.093186 46 H 2.446979 5.922957 8.084811 5.650215 4.884244 47 H 5.844445 9.635593 11.407915 3.492276 8.893206 48 H 4.842406 7.804136 9.969394 3.492705 7.274601 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581607 7.045897 5.325874 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679875 8.326094 6.620462 4.728341 27 C 5.219296 5.885484 7.081129 5.345120 4.121074 28 C 7.360711 7.820495 9.434410 7.690333 5.975667 29 C 6.581722 7.151280 8.351132 6.619096 5.506201 30 C 7.542749 8.031681 9.450554 7.694305 6.305569 31 C 8.916924 9.357420 10.751292 8.998534 7.715711 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762936 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762738 3.868982 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818387 8.580524 6.945463 4.859429 46 H 4.566113 5.328962 6.253274 4.559614 3.714015 47 H 8.300353 8.701549 10.409955 8.675427 6.872127 48 H 7.044677 7.611744 8.613059 6.933257 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286137 6.827752 4.503040 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469648 9.267845 9.165724 25 C 4.878311 4.314082 7.253573 5.543563 5.039920 26 C 9.117100 9.143453 2.509658 10.483535 10.510189 27 C 8.136406 7.597784 2.481219 9.433187 8.964646 28 C 10.316847 10.141706 3.778426 11.674839 11.520458 29 C 9.457597 8.766783 3.760659 10.737425 10.123235 30 C 10.474944 9.978201 4.270776 11.795610 11.350210 31 C 11.821732 11.197364 5.699034 13.127683 12.559278 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630458 5.466153 5.742717 34 H 2.891524 4.123422 4.789272 4.167405 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345346 3.003216 5.342257 4.126970 3.842811 37 H 4.526215 4.631123 4.294147 5.487937 5.574456 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101122 4.363318 5.343287 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764071 4.861776 7.957793 6.324347 5.492401 45 H 9.227918 9.524068 2.744105 10.599317 10.867121 46 H 7.388446 6.654089 2.669063 8.637359 8.005647 47 H 11.240176 11.164337 4.653813 12.608160 12.542957 48 H 9.807948 8.861089 4.628224 11.031362 10.182050 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831965 2.536957 9.801344 0.000000 25 C 2.089372 7.653754 5.590004 7.959531 0.000000 26 C 8.831374 3.022846 11.093196 1.402964 9.029184 27 C 8.055408 3.775693 9.774209 1.402382 7.837887 28 C 9.883832 4.406271 12.200369 2.424425 9.869637 29 C 9.194327 4.956927 11.009060 2.425332 8.787808 30 C 10.053235 5.215040 12.167419 2.801321 9.763657 31 C 11.286002 6.619654 13.438935 4.229597 10.848340 32 H 4.932052 4.210176 4.841779 5.685541 6.023789 33 H 3.200708 3.813812 6.125282 4.665770 3.870579 34 H 2.644134 4.597201 5.107105 6.059900 4.134403 35 H 6.395687 4.867237 5.722392 4.890383 6.516176 36 H 6.130330 5.780776 4.311368 6.390268 6.561046 37 H 6.992462 4.639008 5.928881 5.348561 7.579847 38 H 3.676106 5.656097 5.115235 5.628946 3.138568 39 H 4.673285 7.271874 3.372147 7.420731 4.257628 40 H 5.014879 8.509365 2.162193 9.983307 6.292920 41 H 5.752466 9.428397 2.144692 9.837585 5.504520 42 H 1.081204 6.933268 5.138540 8.219870 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460014 44 H 3.135160 8.472844 6.176516 8.523591 1.081474 45 H 8.938716 2.724625 11.328464 2.165072 9.361449 46 H 7.495524 4.041941 8.879644 2.146510 7.179529 47 H 10.709679 5.065160 13.184780 3.407462 10.753438 48 H 9.557938 5.899373 11.170673 3.408667 8.934312 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451429 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701884 5.033353 6.817916 6.267610 7.067070 34 H 7.053714 6.561773 8.284151 7.868333 8.649499 35 H 6.246464 4.652219 7.182041 5.841651 7.013049 36 H 7.700590 6.336360 8.755501 7.577675 8.706247 37 H 6.539019 5.498984 7.627068 6.752617 7.724388 38 H 6.922302 5.333530 7.787595 6.409684 7.568142 39 H 8.795607 7.042541 9.686066 8.119194 9.389370 40 H 11.140722 10.255911 12.380702 11.587586 12.590589 41 H 11.208398 9.504667 12.145444 10.585484 11.866434 42 H 9.152794 8.599571 10.284873 9.794168 10.582141 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590789 8.255384 10.319918 9.086133 10.091719 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387764 3.255224 0.000000 34 H 10.014043 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742529 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030419 2.473889 4.856455 4.871169 1.774211 38 H 8.739439 4.031682 2.596254 3.461022 3.486426 39 H 10.539914 4.317403 4.524858 4.582934 3.537711 40 H 13.949314 4.492493 6.144177 4.647854 6.435113 41 H 13.012466 5.803940 6.595762 6.117198 5.550280 42 H 11.860700 4.892951 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653320 5.377854 5.923692 44 H 11.080763 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841123 5.852245 7.031720 6.730755 46 H 4.595074 5.568999 4.604032 6.095434 3.760348 47 H 2.674790 8.952424 7.677653 9.100729 8.212682 48 H 2.674673 8.044443 6.794700 8.420471 6.039867 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282800 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655059 43 H 6.816025 5.599302 6.650633 8.332470 9.349281 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028967 6.785760 7.414453 9.288282 11.167954 46 H 5.482104 4.845290 4.479029 6.044119 9.511442 47 H 9.751568 8.559786 8.797374 10.735293 13.276253 48 H 7.808040 7.138951 6.533433 8.108698 11.938676 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473608 7.597078 0.000000 44 H 5.766180 4.166474 9.281401 0.000000 45 H 11.638138 9.138469 2.245584 10.004335 0.000000 46 H 8.497676 8.099001 4.796306 7.573965 4.297090 47 H 13.190340 11.064166 4.696869 11.209084 2.451696 48 H 10.539258 10.243526 6.345035 9.119226 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636500580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 361 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2709 1523. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.80D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002913 -0.000001931 2 9 0.000000304 -0.000002230 -0.000000710 3 9 -0.000000114 0.000001190 -0.000000225 4 8 -0.000000192 0.000001356 0.000000567 5 7 0.000000045 -0.000001049 0.000002648 6 7 0.000000104 -0.000000170 -0.000001254 7 7 -0.000000278 0.000000266 0.000003544 8 7 -0.000000137 -0.000001050 0.000004768 9 7 -0.000000325 0.000002451 0.000000035 10 6 0.000000003 0.000000036 0.000000075 11 6 0.000000127 -0.000000359 -0.000001562 12 6 0.000000065 -0.000001269 0.000001220 13 6 -0.000000032 0.000000321 0.000000007 14 6 0.000000032 0.000001007 -0.000002649 15 6 0.000000200 -0.000000982 -0.000001549 16 6 0.000000093 -0.000000799 -0.000000440 17 6 -0.000000232 0.000001780 0.000000292 18 6 0.000000201 -0.000001059 -0.000001323 19 6 0.000000088 -0.000000544 -0.000000502 20 6 -0.000000257 0.000002090 0.000000245 21 6 0.000000026 -0.000001838 0.000003547 22 6 0.000000397 -0.000002571 -0.000001726 23 6 -0.000000093 0.000000912 -0.000000144 24 6 0.000000090 -0.000000336 -0.000001029 25 6 -0.000000297 0.000000145 0.000004784 26 6 0.000000188 -0.000001155 -0.000001155 27 6 -0.000000163 0.000001215 -0.000000652 28 6 0.000000072 -0.000000477 -0.000000758 29 6 -0.000000305 0.000001960 -0.000000490 30 6 -0.000000137 0.000001099 -0.000000423 31 6 0.000000035 0.000001927 -0.000000336 32 1 0.000000257 -0.000001285 -0.000001998 33 1 0.000000078 -0.000001411 0.000001338 34 1 0.000000229 -0.000002382 0.000000803 35 1 -0.000000092 0.000001935 -0.000002265 36 1 -0.000000016 0.000001442 -0.000002712 37 1 0.000000138 0.000000679 -0.000003818 38 1 -0.000000252 0.000001402 0.000001679 39 1 -0.000000340 0.000002683 0.000000601 40 1 0.000000216 -0.000001464 -0.000000796 41 1 -0.000000394 0.000003226 0.000000483 42 1 0.000000142 -0.000002927 0.000003188 43 1 0.000000494 -0.000003484 -0.000001848 44 1 -0.000000435 0.000001023 0.000005644 45 1 0.000000351 -0.000002360 -0.000001451 46 1 -0.000000174 0.000001879 -0.000000619 47 1 0.000000190 -0.000001087 -0.000000950 48 1 -0.000000347 0.000003181 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 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 0.000000022 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.00D-11 DEPred=-2.80D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.83821584D-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= 6.91406004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.532599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699214 2.560510 2 9 0 -3.564198 -1.141124 1.726124 3 9 0 -6.997830 -1.095853 -1.446811 4 8 0 -0.865136 0.299090 -1.248629 5 7 0 -2.138672 2.031014 0.744888 6 7 0 1.551828 -1.018687 0.226080 7 7 0 -1.836894 2.740389 -0.362846 8 7 0 -3.519338 3.728125 0.763282 9 7 0 8.662021 0.908815 -1.677652 10 6 0 -1.555349 -0.206461 -0.134783 11 6 0 -0.883257 -1.559379 0.254231 12 6 0 -1.436214 0.798078 1.034070 13 6 0 -3.029949 -0.451158 -0.476841 14 6 0 -0.800265 -2.502919 -0.946766 15 6 0 0.480486 -1.380404 0.864382 16 6 0 -3.962136 -0.902162 0.458146 17 6 0 -3.507679 -0.230953 -1.770222 18 6 0 2.651605 -0.963634 1.052159 19 6 0 -5.296488 -1.126406 0.164193 20 6 0 -4.838474 -0.441997 -2.116400 21 6 0 -3.143231 2.630373 1.400109 22 6 0 2.402605 -1.301832 2.359314 23 6 0 -5.711754 -0.886716 -1.136779 24 6 0 3.948688 -0.565170 0.487655 25 6 0 -2.694746 3.745796 -0.308741 26 6 0 5.110007 -0.509843 1.272884 27 6 0 4.036710 -0.229507 -0.871116 28 6 0 6.322521 -0.131813 0.722077 29 6 0 5.244351 0.150010 -1.433807 30 6 0 6.396688 0.200994 -0.638261 31 6 0 7.645456 0.591211 -1.211223 32 1 0 -1.524017 -2.012517 1.016876 33 1 0 -0.379397 1.029940 1.189479 34 1 0 -1.852695 0.390286 1.955058 35 1 0 -0.145849 -2.084472 -1.712888 36 1 0 -1.791233 -2.664038 -1.378795 37 1 0 -0.399251 -3.470736 -0.634980 38 1 0 -1.068406 1.252690 -1.303749 39 1 0 -2.801789 0.108805 -2.519680 40 1 0 -5.983363 -1.475453 0.925913 41 1 0 -5.196854 -0.267911 -3.124657 42 1 0 -3.555708 2.243205 2.321503 43 1 0 3.085090 -1.341528 3.196202 44 1 0 -2.716495 4.514506 -1.069134 45 1 0 5.073561 -0.764691 2.326781 46 1 0 3.139891 -0.270781 -1.478736 47 1 0 7.214252 -0.092835 1.338413 48 1 0 5.301316 0.407682 -2.486058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595134 4.267119 6.292462 0.000000 5 N 5.055925 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122982 4.815560 7 N 5.912213 4.734292 6.521273 2.772881 1.349577 8 N 7.136065 4.963734 6.344697 4.780257 2.187867 9 N 9.345861 12.855675 15.789330 9.556283 11.125781 10 C 3.848770 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968647 4.388116 5.657656 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646685 21 C 5.937875 3.808896 6.070227 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124288 5.859814 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128794 5.189848 6.622861 25 C 7.053737 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708948 12.423360 6.535650 7.699225 27 C 4.973002 8.083966 11.083459 4.944696 6.771762 28 C 6.072588 9.988695 13.530159 7.465371 8.733277 29 C 6.289889 9.446836 12.305419 6.114110 7.924260 30 C 6.761257 10.325253 13.481420 7.288090 8.838237 31 C 8.185532 11.716882 14.742032 8.515686 10.081099 32 H 2.767223 2.329098 6.072286 3.303053 4.099014 33 H 3.256721 3.891589 7.434561 2.591227 2.072404 34 H 3.393050 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939820 6.928046 2.532642 5.191265 36 H 4.786744 3.886283 5.438059 3.107205 5.164712 37 H 3.830530 4.584626 7.059773 3.847752 5.932864 38 H 5.192028 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754445 5.441591 42 H 5.843727 3.436311 6.098993 4.874896 2.130430 43 H 2.445228 6.812806 11.103297 6.168665 6.683612 44 H 7.988083 6.365392 7.067432 4.607547 3.129264 45 H 4.428416 8.666798 12.651805 7.013081 7.895230 46 H 4.905286 7.481539 10.171291 4.051906 6.173004 47 H 6.770905 10.836245 14.517121 8.492520 9.609380 48 H 7.114108 9.936731 12.434213 6.290322 8.272100 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608831 10.738277 12.739394 0.000000 10 C 3.231793 2.969041 4.488289 10.393216 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589133 2.425797 3.605261 10.456579 1.545803 13 C 4.669996 3.409157 4.386777 11.831890 1.533403 14 C 3.018419 5.376602 7.010245 10.085087 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520075 4.296378 4.661409 12.930994 2.574527 17 C 5.495849 3.687968 4.700327 12.223308 2.546930 18 C 1.376571 5.989044 7.757356 6.861708 4.436283 19 C 6.849443 5.215234 5.204194 14.225839 3.864169 20 C 6.830501 4.712963 5.236660 13.574998 3.842030 21 C 6.061152 2.196960 1.323656 12.320729 3.595120 22 C 2.314018 6.459339 7.932035 7.769450 4.804764 23 C 7.391510 5.363712 5.451025 14.495582 4.329254 24 C 2.453373 6.717368 8.618570 5.392281 5.550723 25 C 6.404664 1.322755 1.352588 11.785523 4.116895 26 C 3.743709 7.842133 9.627338 4.830638 6.819130 27 C 2.828654 6.601352 8.684927 4.831126 5.640376 28 C 4.877712 8.717951 10.571802 3.509255 7.924684 29 C 4.213763 7.615842 9.717630 3.509376 6.931843 30 C 5.070244 8.620688 10.617558 2.590961 7.978371 31 C 6.464512 9.759799 11.763992 1.162684 9.297839 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975675 2.731236 4.161859 9.485903 2.159913 34 H 4.070054 3.300896 3.916529 11.136638 2.193617 35 H 2.788835 5.287867 7.162271 9.302665 2.829140 36 H 4.056952 5.499279 6.959496 11.051024 2.764578 37 H 3.249720 6.381141 7.969547 10.118018 3.498893 38 H 3.790139 1.920709 4.050612 9.743678 1.932024 39 H 5.269195 3.536693 4.938845 11.522499 2.709380 40 H 7.581392 6.052060 5.759783 15.064879 4.726809 41 H 7.572041 5.288364 5.822236 13.983809 4.712078 42 H 6.412305 3.226026 2.152757 12.924656 4.004453 43 H 3.358086 7.318115 8.674039 7.740843 5.823875 44 H 7.107207 2.102387 2.149581 11.951650 4.950636 45 H 4.108536 8.202078 9.821804 5.631443 7.093192 46 H 2.446979 5.922900 8.084752 5.650216 4.884222 47 H 5.844444 9.635595 11.407912 3.492276 8.893206 48 H 4.842405 7.804076 9.969327 3.492706 7.274581 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451316 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571917 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581593 7.045894 5.325879 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679872 8.326095 6.620461 4.728341 27 C 5.219295 5.885453 7.081119 5.345133 4.121073 28 C 7.360711 7.820486 9.434409 7.690335 5.975667 29 C 6.581722 7.151248 8.351120 6.619110 5.506200 30 C 7.542749 8.031659 9.450547 7.694313 6.305569 31 C 8.916924 9.357396 10.751284 8.998543 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920045 6.387468 5.616459 43 H 4.944738 5.449304 7.188720 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356939 6.818396 8.580529 6.945457 4.859429 46 H 4.566112 5.328920 6.253259 4.559634 3.714014 47 H 8.300352 8.701546 10.409956 8.675426 6.872127 48 H 7.044676 7.611703 8.613044 6.933275 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286142 6.827743 4.503043 4.967811 22 C 6.654630 7.289123 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797892 1.469647 9.267842 9.165724 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117099 9.143456 2.509658 10.483534 10.510191 27 C 8.136396 7.597776 2.481219 9.433179 8.964640 28 C 10.316844 10.141707 3.778426 11.674837 11.520459 29 C 9.457587 8.766775 3.760659 10.737417 10.123229 30 C 10.474937 9.978197 4.270776 11.795605 11.350207 31 C 11.821723 11.197360 5.699034 13.127676 12.559274 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891524 4.123423 4.789263 4.167405 5.117064 35 H 4.547010 3.839365 4.089928 5.565106 4.988114 36 H 3.345352 3.003216 5.342258 4.126976 3.842812 37 H 4.526218 4.631122 4.294150 5.487941 5.574457 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152400 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781839 7.101111 4.363323 5.343293 43 H 7.573202 8.328466 2.219827 8.915728 9.582054 44 H 5.764069 4.861777 7.957789 6.324345 5.492402 45 H 9.227921 9.524075 2.744105 10.599318 10.867126 46 H 7.388433 6.654077 2.669063 8.637349 8.005638 47 H 11.240175 11.164340 4.653813 12.608159 12.542960 48 H 9.807934 8.861077 4.628224 11.031351 10.182041 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831946 2.536957 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959516 0.000000 26 C 8.831369 3.022846 11.093197 1.402964 9.029184 27 C 8.055366 3.775693 9.774203 1.402382 7.837844 28 C 9.883818 4.406272 12.200369 2.424425 9.869628 29 C 9.194281 4.956927 11.009053 2.425332 8.787759 30 C 10.053203 5.215040 12.167416 2.801321 9.763625 31 C 11.285965 6.619655 13.438931 4.229598 10.848302 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200708 3.813818 6.125282 4.665753 3.870579 34 H 2.644134 4.597201 5.107106 6.059885 4.134403 35 H 6.395688 4.867235 5.722397 4.890388 6.516175 36 H 6.130334 5.780774 4.311372 6.390272 6.561046 37 H 6.992464 4.639002 5.928883 5.348569 7.579846 38 H 3.676107 5.656106 5.115234 5.628941 3.138567 39 H 4.673290 7.271878 3.372147 7.420731 4.257631 40 H 5.014880 8.509362 2.162193 9.983302 6.292918 41 H 5.752471 9.428399 2.144692 9.837585 5.504523 42 H 1.081204 6.933268 5.138547 8.219850 3.149161 43 H 7.602232 1.080621 9.816621 2.946992 8.460024 44 H 3.135160 8.472853 6.176516 8.523577 1.081474 45 H 8.938728 2.724626 11.328467 2.165072 9.361468 46 H 7.495470 4.041940 8.879636 2.146510 7.179469 47 H 10.709674 5.065161 13.184781 3.407462 10.753439 48 H 9.557878 5.899373 11.170664 3.408667 8.934245 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389081 33 H 5.701880 5.033315 6.817906 6.267570 7.067044 34 H 7.053708 6.561744 8.284140 7.868303 8.649477 35 H 6.246463 4.652233 7.182043 5.841665 7.013057 36 H 7.700589 6.336372 8.755503 7.577687 8.706254 37 H 6.539018 5.499007 7.627072 6.752641 7.724403 38 H 6.922307 5.333506 7.787594 6.409658 7.568128 39 H 8.795612 7.042534 9.686069 8.119186 9.389368 40 H 11.140720 10.255904 12.380699 11.587578 12.590583 41 H 11.208402 9.504663 12.145447 10.585480 11.866434 42 H 9.152785 8.599531 10.284857 9.794123 10.582108 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590791 8.255341 10.319910 9.086082 10.091687 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387736 3.255226 0.000000 34 H 10.014019 2.600322 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742529 0.000000 36 H 9.983779 2.497023 4.715378 4.521863 1.776177 37 H 9.030436 2.473889 4.856453 4.871169 1.774211 38 H 8.739422 4.031682 2.596255 3.461022 3.486425 39 H 10.539910 4.317400 4.524858 4.582935 3.537711 40 H 13.949307 4.492492 6.144177 4.647854 6.435118 41 H 13.012465 5.803936 6.595763 6.117199 5.550283 42 H 11.860662 4.892954 3.583635 2.543196 6.828781 43 H 6.630069 5.142330 4.653328 5.377856 5.923689 44 H 11.080725 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852257 7.031726 6.730749 46 H 4.595074 5.569000 4.603980 6.095397 3.760371 47 H 2.674790 8.952424 7.677649 9.100724 8.212681 48 H 2.674674 8.044444 6.794651 8.420433 6.039887 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929337 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344260 4.655063 43 H 6.816022 5.599296 6.650643 8.332474 9.349278 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028961 6.785748 7.414468 9.288290 11.167954 46 H 5.482121 4.845324 4.478989 6.044106 9.511432 47 H 9.751567 8.559785 8.797379 10.735298 13.276251 48 H 7.808057 7.138983 6.533395 8.108685 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217695 0.000000 43 H 10.473610 7.597079 0.000000 44 H 5.766183 4.166474 9.281413 0.000000 45 H 11.638144 9.138477 2.245585 10.004357 0.000000 46 H 8.497669 8.098950 4.796305 7.573903 4.297090 47 H 13.190344 11.064157 4.696870 11.209086 2.451697 48 H 10.539251 10.243469 6.345035 9.119155 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639770384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1470 482. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000399 -0.000002881 -0.000001934 2 9 0.000000297 -0.000002232 -0.000000748 3 9 -0.000000132 0.000001183 -0.000000229 4 8 -0.000000138 0.000001343 0.000000556 5 7 -0.000000176 -0.000001025 0.000002920 6 7 0.000000055 -0.000000207 -0.000001255 7 7 -0.000000103 0.000000300 0.000003342 8 7 -0.000000049 -0.000001287 0.000004907 9 7 -0.000000299 0.000002441 0.000000017 10 6 -0.000000056 0.000000003 0.000000101 11 6 0.000000148 -0.000000362 -0.000001561 12 6 0.000000131 -0.000001364 0.000001183 13 6 -0.000000047 0.000000345 -0.000000049 14 6 0.000000038 0.000001037 -0.000002660 15 6 0.000000219 -0.000001002 -0.000001541 16 6 0.000000124 -0.000000800 -0.000000384 17 6 -0.000000199 0.000001784 0.000000330 18 6 0.000000181 -0.000001027 -0.000001411 19 6 0.000000107 -0.000000557 -0.000000456 20 6 -0.000000252 0.000002098 0.000000229 21 6 -0.000000057 -0.000001754 0.000003494 22 6 0.000000410 -0.000002582 -0.000001668 23 6 -0.000000116 0.000000915 -0.000000174 24 6 0.000000092 -0.000000305 -0.000001107 25 6 -0.000000397 0.000000264 0.000004780 26 6 0.000000166 -0.000001155 -0.000001117 27 6 -0.000000027 0.000001261 -0.000000723 28 6 0.000000141 -0.000000402 -0.000000948 29 6 -0.000000190 0.000001930 -0.000000338 30 6 -0.000000133 0.000001114 -0.000000553 31 6 -0.000000244 0.000001858 -0.000000189 32 1 0.000000267 -0.000001278 -0.000002004 33 1 0.000000100 -0.000001400 0.000001347 34 1 0.000000229 -0.000002371 0.000000786 35 1 -0.000000102 0.000001924 -0.000002258 36 1 -0.000000014 0.000001447 -0.000002709 37 1 0.000000130 0.000000683 -0.000003817 38 1 -0.000000265 0.000001416 0.000001697 39 1 -0.000000349 0.000002688 0.000000607 40 1 0.000000205 -0.000001474 -0.000000801 41 1 -0.000000404 0.000003228 0.000000479 42 1 0.000000193 -0.000002891 0.000003074 43 1 0.000000525 -0.000003492 -0.000001799 44 1 -0.000000416 0.000001023 0.000005631 45 1 0.000000355 -0.000002358 -0.000001409 46 1 -0.000000176 0.000001859 -0.000000610 47 1 0.000000184 -0.000001087 -0.000000927 48 1 -0.000000358 0.000003148 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001528 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 0.000000030 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= -1.23D-11 DEPred=-1.53D-12 R= 8.01D+00 Trust test= 8.01D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.55459261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91405999D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009022 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 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09895 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00001 0.00001 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 -0.00000 0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00001 -0.00001 -3.12417 D22 0.00516 -0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13786 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D24 0.00519 -0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92489 D31 1.24385 -0.00000 0.00000 -0.00001 -0.00001 1.24384 D32 -2.99116 -0.00000 0.00000 -0.00001 -0.00001 -2.99117 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82667 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22150 D36 1.17174 -0.00000 0.00000 -0.00001 -0.00001 1.17173 D37 -2.94271 0.00000 0.00000 -0.00001 -0.00001 -2.94272 D38 -0.89454 -0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00001 -0.00001 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00001 -0.00001 -2.01135 D52 -0.98665 0.00000 0.00000 -0.00001 -0.00001 -0.98666 D53 2.15880 0.00000 0.00000 -0.00001 -0.00001 2.15879 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91646 -0.00000 0.00000 -0.00005 -0.00005 1.91642 D64 -1.25245 -0.00000 0.00000 -0.00004 -0.00004 -1.25248 D65 -2.18633 -0.00000 0.00000 -0.00005 -0.00005 -2.18637 D66 0.92795 -0.00000 0.00000 -0.00004 -0.00004 0.92791 D67 -0.12140 -0.00000 0.00000 -0.00005 -0.00005 -0.12145 D68 2.99287 -0.00000 0.00000 -0.00004 -0.00004 2.99283 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13795 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00208 D89 -3.12420 -0.00000 0.00000 -0.00010 -0.00010 -3.12430 D90 0.01757 -0.00000 0.00000 -0.00010 -0.00010 0.01747 D91 0.01577 -0.00000 0.00000 -0.00011 -0.00011 0.01566 D92 -3.12564 -0.00000 0.00000 -0.00011 -0.00011 -3.12575 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D102 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00123 D103 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D104 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00001 0.00001 3.14026 D112 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000602 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-2.438550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699151 2.560507 2 9 0 -3.564202 -1.141179 1.726098 3 9 0 -6.997818 -1.095865 -1.446854 4 8 0 -0.865138 0.299140 -1.248602 5 7 0 -2.138711 2.031007 0.744940 6 7 0 1.551838 -1.018679 0.226064 7 7 0 -1.836932 2.740411 -0.362775 8 7 0 -3.519396 3.728102 0.763359 9 7 0 8.662067 0.908689 -1.677681 10 6 0 -1.555355 -0.206442 -0.134773 11 6 0 -0.883249 -1.559361 0.254217 12 6 0 -1.436241 0.798074 1.034102 13 6 0 -3.029949 -0.451149 -0.476847 14 6 0 -0.800248 -2.502878 -0.946797 15 6 0 0.480493 -1.380380 0.864370 16 6 0 -3.962136 -0.902188 0.458124 17 6 0 -3.507676 -0.230915 -1.770223 18 6 0 2.651611 -0.963606 1.052148 19 6 0 -5.296484 -1.126441 0.164158 20 6 0 -4.838466 -0.441966 -2.116414 21 6 0 -3.143284 2.630341 1.400166 22 6 0 2.402605 -1.301774 2.359310 23 6 0 -5.711746 -0.886721 -1.136810 24 6 0 3.948700 -0.565166 0.487641 25 6 0 -2.694796 3.745807 -0.308655 26 6 0 5.109989 -0.509706 1.272905 27 6 0 4.036760 -0.229663 -0.871167 28 6 0 6.322512 -0.131709 0.722094 29 6 0 5.244409 0.149819 -1.433862 30 6 0 6.396718 0.200933 -0.638282 31 6 0 7.645494 0.591115 -1.211248 32 1 0 -1.524003 -2.012518 1.016855 33 1 0 -0.379428 1.029946 1.189526 34 1 0 -1.852725 0.390258 1.955078 35 1 0 -0.145836 -2.084412 -1.712912 36 1 0 -1.791216 -2.663997 -1.378828 37 1 0 -0.399225 -3.470697 -0.635029 38 1 0 -1.068418 1.252739 -1.303703 39 1 0 -2.801785 0.108871 -2.519670 40 1 0 -5.983359 -1.475517 0.925865 41 1 0 -5.196842 -0.267857 -3.124669 42 1 0 -3.555765 2.243148 2.321547 43 1 0 3.085088 -1.341463 3.196200 44 1 0 -2.716547 4.514534 -1.069032 45 1 0 5.073513 -0.764417 2.326834 46 1 0 3.139964 -0.271037 -1.478814 47 1 0 7.214219 -0.092627 1.338458 48 1 0 5.301404 0.407363 -2.486143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430593 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595104 4.267119 6.292464 0.000000 5 N 5.055875 3.613511 6.179985 2.931819 0.000000 6 N 2.560021 5.332820 8.712132 3.122989 4.815597 7 N 5.912161 4.734300 6.521272 2.772882 1.349577 8 N 7.136014 4.963746 6.344693 4.780257 2.187867 9 N 9.345860 12.855712 15.789348 9.556322 11.125894 10 C 3.848746 2.893447 5.668601 1.404503 2.473940 11 C 2.830175 3.086879 6.363681 2.390150 3.835067 12 C 3.653886 2.961043 6.377561 2.405375 1.448173 13 C 5.007995 2.369501 4.135282 2.417632 2.906573 14 C 3.918432 4.078974 6.374921 2.818972 5.020914 15 C 1.746932 4.142385 7.832487 3.015984 4.302565 16 C 5.222124 1.350269 3.589125 3.734635 3.465657 17 C 6.248908 3.613314 3.610235 2.745187 3.649165 18 C 2.535307 6.254764 9.968650 4.388109 5.657674 19 C 6.530299 2.332526 2.343253 4.864668 4.503145 20 C 7.395832 4.108229 2.353443 4.133966 4.646678 21 C 5.937827 3.808906 6.070220 4.200049 1.340778 22 C 1.710430 6.002460 10.143827 5.124265 5.859793 23 C 7.489973 3.587887 1.339347 4.990829 4.982038 24 C 3.975775 7.636050 11.128799 5.189856 6.622907 25 C 7.053684 5.364580 6.576723 4.013809 2.088021 26 C 4.698069 8.708945 12.423352 6.535623 7.699197 27 C 4.973004 8.084013 11.083485 4.944764 6.771919 28 C 6.072586 9.988702 13.530156 7.465359 8.733279 29 C 6.289890 9.446886 12.305447 6.114179 7.924426 30 C 6.761256 10.325283 13.481434 7.288119 8.838327 31 C 8.185532 11.716916 14.742049 8.515721 10.081203 32 H 2.767228 2.329092 6.072295 3.303053 4.099013 33 H 3.256662 3.891590 7.434558 2.591227 2.072404 34 H 3.393012 2.308004 6.344579 3.353684 2.058709 35 H 4.383513 4.939808 6.928035 2.532646 5.191268 36 H 4.786763 3.886261 5.438049 3.107211 5.164709 37 H 3.830571 4.584610 7.059767 3.847755 5.932864 38 H 5.191988 4.597769 6.379202 0.976581 2.438887 39 H 6.457612 4.491152 4.495443 2.324311 3.846031 40 H 6.933699 2.569918 2.608267 5.837285 5.206704 41 H 8.351579 5.192123 2.596954 4.754448 5.441582 42 H 5.843685 3.436320 6.098983 4.874895 2.130430 43 H 2.445228 6.812809 11.103299 6.168640 6.683585 44 H 7.988029 6.365403 7.067433 4.607548 3.129264 45 H 4.428412 8.666772 12.651783 7.013021 7.895123 46 H 4.905291 7.481607 10.171332 4.052029 6.173241 47 H 6.770902 10.836240 14.517109 8.492489 9.609339 48 H 7.114110 9.936797 12.434254 6.290426 8.272330 6 7 8 9 10 6 N 0.000000 7 N 5.095219 0.000000 8 N 6.966925 2.252643 0.000000 9 N 7.608834 10.738397 12.739538 0.000000 10 C 3.231808 2.969043 4.488289 10.393257 0.000000 11 C 2.494549 4.447272 5.930073 10.046718 1.559945 12 C 3.589169 2.425797 3.605261 10.456665 1.545803 13 C 4.670005 3.409158 4.386777 11.831923 1.533403 14 C 3.018403 5.376604 7.010244 10.085057 2.550135 15 C 1.298477 4.884390 6.488907 8.867920 2.553644 16 C 5.520085 4.296382 4.661414 12.931027 2.574526 17 C 5.495854 3.687964 4.700319 12.223334 2.546930 18 C 1.376571 5.989054 7.757375 6.861708 4.436287 19 C 6.849449 5.215237 5.204197 14.225866 3.864169 20 C 6.830505 4.712959 5.236650 13.575019 3.842030 21 C 6.061190 2.196960 1.323656 12.320858 3.595120 22 C 2.314019 6.459310 7.932012 7.769447 4.804753 23 C 7.391515 5.363712 5.451022 14.495604 4.329254 24 C 2.453374 6.717409 8.618622 5.392281 5.550739 25 C 6.404698 1.322755 1.352588 11.785661 4.116896 26 C 3.743710 7.842093 9.627303 4.830637 6.819116 27 C 2.828657 6.601519 8.685107 4.831126 5.640440 28 C 4.877714 8.717944 10.571803 3.509255 7.924683 29 C 4.213766 7.616022 9.717828 3.509376 6.931908 30 C 5.070247 8.620779 10.617667 2.590961 7.978404 31 C 6.464515 9.759907 11.764121 1.162684 9.297878 32 H 3.327741 4.958996 6.082810 10.933892 2.142228 33 H 2.975721 2.731235 4.161858 9.486001 2.159914 34 H 4.070091 3.300896 3.916529 11.136722 2.193617 35 H 2.788819 5.287872 7.162272 9.302637 2.829141 36 H 4.056940 5.499281 6.959491 11.050996 2.764577 37 H 3.249696 6.381143 7.969546 10.117963 3.498893 38 H 3.790155 1.920710 4.050613 9.743745 1.932024 39 H 5.269199 3.536685 4.938834 11.522525 2.709381 40 H 7.581399 6.052066 5.759790 15.064906 4.726809 41 H 7.572043 5.288358 5.822223 13.983827 4.712078 42 H 6.412345 3.226026 2.152757 12.924783 4.004452 43 H 3.358087 7.318078 8.674008 7.740840 5.823861 44 H 7.107238 2.102387 2.149581 11.951796 4.950638 45 H 4.108536 8.201955 9.821674 5.631443 7.093147 46 H 2.446982 5.923163 8.085019 5.650215 4.884326 47 H 5.844446 9.635540 11.407858 3.492276 8.893188 48 H 4.842408 7.804335 9.969609 3.492706 7.274672 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066270 0.000000 15 C 1.504697 2.906603 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812289 4.486720 17 C 3.570818 3.635093 1.396262 3.629051 4.916080 18 C 3.672444 4.451334 5.905977 4.275566 2.218719 19 C 4.435332 4.400231 2.450323 4.831660 5.824796 20 C 4.744703 4.799853 2.441106 4.682154 6.169038 21 C 4.896382 2.530849 3.609930 6.111299 5.431825 22 C 3.910831 4.571901 6.187082 4.757232 2.436296 23 C 5.069693 5.082453 2.795945 5.174058 6.526273 24 C 4.938688 5.581634 7.045905 5.325866 3.582591 25 C 5.634122 3.475067 4.213675 6.560686 6.142984 26 C 6.169149 6.679854 8.326083 6.620477 4.728341 27 C 5.219298 5.885579 7.081167 5.345079 4.121076 28 C 7.360712 7.820492 9.434407 7.690341 5.975668 29 C 6.581724 7.151375 8.351170 6.619057 5.506203 30 C 7.542751 8.031730 9.450572 7.694289 6.305571 31 C 8.916927 9.357476 10.751314 8.998516 7.715713 32 H 1.094319 2.812015 2.633798 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149917 2.579703 34 H 2.762938 1.089940 2.829855 4.230700 3.125494 35 H 2.165422 4.185684 3.537444 1.091009 2.744144 36 H 2.170591 4.234876 2.691604 1.092990 3.440970 37 H 2.162924 4.699341 4.007917 1.093020 2.718736 38 H 3.220141 2.409844 2.726634 3.782057 3.746063 39 H 3.762742 3.868980 2.130447 3.647096 4.943981 40 H 5.144829 5.084999 3.426304 5.605976 6.464845 41 H 5.629560 5.707338 3.426366 5.391520 7.027253 42 H 5.086773 2.870215 3.920041 6.387464 5.616467 43 H 4.944738 5.449284 7.188713 5.797339 3.496120 44 H 6.481062 4.458075 5.010680 7.275384 6.979192 45 H 6.356939 6.818316 8.580493 6.945500 4.859428 46 H 4.566116 5.329109 6.253336 4.559542 3.714019 47 H 8.300354 8.701520 10.409940 8.675447 6.872127 48 H 7.044679 7.611875 8.613116 6.933199 6.137031 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640654 6.814648 0.000000 19 C 1.384626 2.782738 7.999203 0.000000 20 C 2.758262 1.391184 8.149426 2.424726 0.000000 21 C 3.746561 4.286133 6.827765 4.503042 4.967801 22 C 6.654630 7.289115 1.372965 8.007834 8.555962 23 C 2.367528 2.385209 8.645414 1.386515 1.385659 24 C 7.918067 7.797898 1.469648 9.267853 9.165728 25 C 4.878316 4.314079 7.253580 5.543567 5.039916 26 C 9.117092 9.143440 2.509658 10.483528 10.510178 27 C 8.136439 7.597816 2.481220 9.433215 8.964672 28 C 10.316846 10.141700 3.778426 11.674838 11.520452 29 C 9.457632 8.766817 3.760660 10.737455 10.123264 30 C 10.474962 9.978216 4.270776 11.795626 11.350222 31 C 11.821753 11.197383 5.699034 13.127701 12.559293 32 H 2.736696 3.857055 4.305486 3.967850 4.823865 33 H 4.135685 4.487296 3.630472 5.466152 5.742716 34 H 2.891523 4.123420 4.789287 4.167403 5.117059 35 H 4.546998 3.839362 4.089923 5.565094 4.988108 36 H 3.345334 3.003217 5.342254 4.126959 3.842811 37 H 4.526207 4.631124 4.294144 5.487930 5.574457 38 H 4.015141 2.892897 4.929588 5.068693 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148047 40 H 2.152401 3.866126 8.651052 1.083443 3.410934 41 H 3.842302 2.165450 8.917852 3.400511 1.084124 42 H 3.678399 4.781829 7.101138 4.363320 5.343281 43 H 7.573201 8.328457 2.219828 8.915730 9.582049 44 H 5.764077 4.861774 7.957797 6.324352 5.492398 45 H 9.227893 9.524038 2.744104 10.599295 10.867095 46 H 7.388498 6.654145 2.669065 8.637402 8.005692 47 H 11.240165 11.164321 4.653813 12.608150 12.542942 48 H 9.807998 8.861141 4.628225 11.031404 10.182094 21 22 23 24 25 21 C 0.000000 22 C 6.865739 0.000000 23 C 5.040136 8.845214 0.000000 24 C 7.831998 2.536957 9.801350 0.000000 25 C 2.089372 7.653732 5.590004 7.959561 0.000000 26 C 8.831342 3.022843 11.093188 1.402964 9.029142 27 C 8.055532 3.775694 9.774234 1.402382 7.838025 28 C 9.883825 4.406268 12.200366 2.424425 9.869621 29 C 9.194460 4.956927 11.009087 2.425332 8.787958 30 C 10.053304 5.215038 12.167432 2.801321 9.763729 31 C 11.286083 6.619653 13.438951 4.229598 10.848427 32 H 4.932052 4.210177 4.841785 5.685541 6.023790 33 H 3.200707 3.813794 6.125281 4.665804 3.870578 34 H 2.644133 4.597196 5.107102 6.059929 4.134403 35 H 6.395688 4.867243 5.722386 4.890375 6.516179 36 H 6.130327 5.780783 4.311362 6.390261 6.561046 37 H 6.992462 4.639024 5.928877 5.348547 7.579848 38 H 3.676106 5.656077 5.115236 5.628958 3.138569 39 H 4.673279 7.271866 3.372147 7.420734 4.257621 40 H 5.014884 8.509368 2.162193 9.983315 6.292926 41 H 5.752459 9.428394 2.144692 9.837587 5.504514 42 H 1.081204 6.933258 5.138537 8.219904 3.149161 43 H 7.602208 1.080621 9.816620 2.946991 8.459987 44 H 3.135160 8.472820 6.176518 8.523620 1.081474 45 H 8.938615 2.724620 11.328441 2.165072 9.361333 46 H 7.495713 4.041944 8.879685 2.146511 7.179745 47 H 10.709633 5.065157 13.184768 3.407462 10.753378 48 H 9.558126 5.899373 11.170713 3.408667 8.934533 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385297 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806898 6.137205 8.074164 7.516190 8.389080 33 H 5.701858 5.033467 6.817913 6.267722 7.067128 34 H 7.053700 6.561859 8.284154 7.868421 8.649547 35 H 6.246479 4.652175 7.182049 5.841609 7.013033 36 H 7.700603 6.336324 8.755509 7.577639 8.706232 37 H 6.539046 5.498911 7.627082 6.752546 7.724359 38 H 6.922271 5.333615 7.787580 6.409771 7.568179 39 H 8.795592 7.042575 9.686058 8.119231 9.389385 40 H 11.140718 10.255938 12.380703 11.587614 12.590605 41 H 11.208386 9.504690 12.145437 10.585510 11.866445 42 H 9.152767 8.599689 10.284870 9.794293 10.582208 43 H 2.913951 4.322644 4.250367 5.322035 5.296143 44 H 9.590741 8.255526 10.319898 9.086290 10.091793 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387829 3.255220 0.000000 34 H 10.014097 2.600318 1.779291 0.000000 35 H 8.253177 3.058780 4.263559 4.742532 0.000000 36 H 9.983753 2.497023 4.715380 4.521857 1.776177 37 H 9.030385 2.473889 4.856458 4.871169 1.774211 38 H 8.739483 4.031681 2.596254 3.461021 3.486429 39 H 10.539933 4.317409 4.524857 4.582932 3.537713 40 H 13.949332 4.492495 6.144177 4.647853 6.435104 41 H 13.012479 5.803948 6.595760 6.117194 5.550279 42 H 11.860778 4.892951 3.583635 2.543196 6.828780 43 H 6.630065 5.142332 4.653299 5.377846 5.923699 44 H 11.080854 6.955249 4.765035 5.186626 7.111203 45 H 4.579365 6.841126 5.852160 7.031660 6.730790 46 H 4.595074 5.568995 4.604207 6.095562 3.760267 47 H 2.674790 8.952426 7.677619 9.100708 8.212702 48 H 2.674674 8.044439 6.794852 8.420588 6.039806 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164106 4.705047 2.406569 0.000000 40 H 4.929316 6.131857 6.047396 4.950192 0.000000 41 H 4.515279 6.282803 4.761514 2.498849 4.299288 42 H 6.394254 7.166107 4.506688 5.344249 4.655063 43 H 6.816033 5.599320 6.650610 8.332461 9.349284 44 H 7.244551 8.325998 3.662062 4.639125 7.108614 45 H 8.028999 6.785826 7.414380 9.288248 11.167936 46 H 5.482042 4.845168 4.479178 6.044179 9.511481 47 H 9.751587 8.559822 8.797335 10.735274 13.276245 48 H 7.807987 7.138848 6.533564 8.108755 11.938715 41 42 43 44 45 41 H 0.000000 42 H 6.217680 0.000000 43 H 10.473603 7.597063 0.000000 44 H 5.766175 4.166474 9.281372 0.000000 45 H 11.638112 9.138375 2.245576 10.004212 0.000000 46 H 8.497717 8.099176 4.796308 7.574188 4.297091 47 H 13.190324 11.064125 4.696863 11.209016 2.451696 48 H 10.539299 10.243702 6.345035 9.119462 4.958805 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760699 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626924890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3472 3049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3234 559. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003032 -0.000001967 2 9 0.000000272 -0.000002228 -0.000000702 3 9 -0.000000132 0.000001191 -0.000000243 4 8 -0.000000349 0.000001360 0.000000601 5 7 0.000000131 -0.000001042 0.000002513 6 7 0.000000066 -0.000000239 -0.000001222 7 7 -0.000000289 0.000000236 0.000003562 8 7 -0.000000264 -0.000000973 0.000004690 9 7 -0.000000202 0.000002512 -0.000000027 10 6 0.000000149 0.000000083 -0.000000050 11 6 0.000000114 -0.000000457 -0.000001472 12 6 0.000000016 -0.000001239 0.000001245 13 6 -0.000000024 0.000000338 0.000000151 14 6 0.000000011 0.000000957 -0.000002610 15 6 0.000000176 -0.000000772 -0.000001613 16 6 0.000000147 -0.000000778 -0.000000472 17 6 -0.000000261 0.000001772 0.000000256 18 6 0.000000265 -0.000001102 -0.000001275 19 6 0.000000037 -0.000000547 -0.000000555 20 6 -0.000000234 0.000002093 0.000000232 21 6 0.000000052 -0.000001753 0.000003576 22 6 0.000000292 -0.000002515 -0.000001699 23 6 -0.000000042 0.000000904 -0.000000097 24 6 0.000000062 -0.000000383 -0.000001039 25 6 -0.000000224 0.000000054 0.000004877 26 6 0.000000296 -0.000001139 -0.000001218 27 6 -0.000000218 0.000001197 -0.000000594 28 6 0.000000059 -0.000000508 -0.000000863 29 6 -0.000000059 0.000002054 -0.000000454 30 6 -0.000000058 0.000001153 -0.000000498 31 6 -0.000000327 0.000001781 -0.000000163 32 1 0.000000240 -0.000001311 -0.000002002 33 1 0.000000066 -0.000001412 0.000001301 34 1 0.000000212 -0.000002384 0.000000823 35 1 -0.000000076 0.000001950 -0.000002273 36 1 -0.000000000 0.000001430 -0.000002707 37 1 0.000000155 0.000000678 -0.000003826 38 1 -0.000000251 0.000001412 0.000001640 39 1 -0.000000319 0.000002692 0.000000575 40 1 0.000000237 -0.000001450 -0.000000783 41 1 -0.000000380 0.000003219 0.000000502 42 1 0.000000126 -0.000002958 0.000003240 43 1 0.000000464 -0.000003472 -0.000001887 44 1 -0.000000443 0.000001004 0.000005657 45 1 0.000000339 -0.000002371 -0.000001442 46 1 -0.000000183 0.000001912 -0.000000594 47 1 0.000000148 -0.000001104 -0.000000988 48 1 -0.000000350 0.000003189 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000054 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 6.50D-11 DEPred=-2.44D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.71021192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30484 0.69516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 0.00000 1.89111 A36 1.98261 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0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14386 A56 2.21252 0.00000 -0.00000 0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 -0.00000 0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 0.00000 -0.00000 2.15831 A69 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 0.00000 2.07154 A72 2.11046 0.00000 -0.00000 0.00000 -0.00000 2.11046 A73 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3.14048 -0.00000 -0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.230911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560511 2 9 0 -3.564200 -1.141142 1.726115 3 9 0 -6.997825 -1.095859 -1.446829 4 8 0 -0.865136 0.299109 -1.248618 5 7 0 -2.138688 2.031012 0.744906 6 7 0 1.551832 -1.018683 0.226076 7 7 0 -1.836909 2.740398 -0.362820 8 7 0 -3.519363 3.728115 0.763307 9 7 0 8.662038 0.908767 -1.677665 10 6 0 -1.555351 -0.206453 -0.134778 11 6 0 -0.883254 -1.559371 0.254228 12 6 0 -1.436225 0.798078 1.034082 13 6 0 -3.029948 -0.451154 -0.476843 14 6 0 -0.800258 -2.502904 -0.946775 15 6 0 0.480489 -1.380393 0.864379 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507677 -0.230940 -1.770222 18 6 0 2.651607 -0.963623 1.052156 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838470 -0.441987 -2.116406 21 6 0 -3.143254 2.630361 1.400127 22 6 0 2.402605 -1.301808 2.359314 23 6 0 -5.711750 -0.886720 -1.136791 24 6 0 3.948693 -0.565168 0.487650 25 6 0 -2.694767 3.745800 -0.308711 26 6 0 5.110003 -0.509802 1.272889 27 6 0 4.036727 -0.229556 -0.871132 28 6 0 6.322520 -0.131785 0.722080 29 6 0 5.244370 0.149948 -1.433825 30 6 0 6.396699 0.200971 -0.638270 31 6 0 7.645470 0.591174 -1.211234 32 1 0 -1.524011 -2.012516 1.016870 33 1 0 -0.379409 1.029945 1.189497 34 1 0 -1.852707 0.390277 1.955066 35 1 0 -0.145844 -2.084450 -1.712894 36 1 0 -1.791226 -2.664024 -1.378804 37 1 0 -0.399240 -3.470721 -0.634994 38 1 0 -1.068410 1.252708 -1.303732 39 1 0 -2.801786 0.108828 -2.519676 40 1 0 -5.983362 -1.475477 0.925894 41 1 0 -5.196847 -0.267894 -3.124663 42 1 0 -3.555733 2.243183 2.321516 43 1 0 3.085090 -1.341500 3.196202 44 1 0 -2.716516 4.514516 -1.069099 45 1 0 5.073548 -0.764607 2.326796 46 1 0 3.139914 -0.270860 -1.478760 47 1 0 7.214244 -0.092776 1.338425 48 1 0 5.301345 0.407580 -2.486086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055907 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712129 3.122984 4.815575 7 N 5.912194 4.734295 6.521273 2.772882 1.349577 8 N 7.136047 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855689 15.789335 9.556297 11.125824 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653915 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906573 14 C 3.918418 4.078984 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657665 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937858 3.808897 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124280 5.859808 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636040 11.128795 5.189851 6.622880 25 C 7.053717 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708950 12.423358 6.535643 7.699222 27 C 4.973003 8.083983 11.083466 4.944718 6.771816 28 C 6.072587 9.988700 13.530159 7.465369 8.733284 29 C 6.289889 9.446854 12.305427 6.114133 7.924318 30 C 6.761257 10.325265 13.481424 7.288101 8.838272 31 C 8.185532 11.716896 14.742037 8.515698 10.081139 32 H 2.767225 2.329097 6.072290 3.303053 4.099013 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344583 3.353684 2.058709 35 H 4.383502 4.939815 6.928040 2.532644 5.191266 36 H 4.786751 3.886274 5.438054 3.107209 5.164711 37 H 3.830545 4.584621 7.059770 3.847754 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843713 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168656 6.683603 44 H 7.988063 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666793 12.651799 7.013063 7.895202 46 H 4.905287 7.481562 10.171303 4.051945 6.173083 47 H 6.770904 10.836247 14.517118 8.492511 9.609374 48 H 7.114108 9.936754 12.434225 6.290356 8.272178 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966903 2.252643 0.000000 9 N 7.608832 10.738323 12.739451 0.000000 10 C 3.231798 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589147 2.425797 3.605261 10.456612 1.545803 13 C 4.669999 3.409157 4.386775 11.831902 1.533403 14 C 3.018413 5.376603 7.010243 10.085075 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661408 12.931006 2.574527 17 C 5.495851 3.687967 4.700322 12.223316 2.546930 18 C 1.376571 5.989049 7.757365 6.861708 4.436285 19 C 6.849445 5.215236 5.204193 14.225849 3.864169 20 C 6.830502 4.712962 5.236654 13.575004 3.842030 21 C 6.061168 2.196960 1.323656 12.320780 3.595119 22 C 2.314019 6.459329 7.932029 7.769449 4.804760 23 C 7.391512 5.363712 5.451021 14.495589 4.329254 24 C 2.453373 6.717385 8.618593 5.392281 5.550729 25 C 6.404678 1.322755 1.352588 11.785576 4.116895 26 C 3.743709 7.842125 9.627335 4.830638 6.819127 27 C 2.828655 6.601409 8.684990 4.831126 5.640398 28 C 4.877712 8.717954 10.571812 3.509255 7.924686 29 C 4.213764 7.615904 9.717700 3.509375 6.931865 30 C 5.070245 8.620723 10.617602 2.590961 7.978384 31 C 6.464513 9.759840 11.764043 1.162684 9.297854 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975693 2.731235 4.161859 9.485941 2.159913 34 H 4.070069 3.300896 3.916529 11.136670 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056947 5.499281 6.959493 11.051013 2.764578 37 H 3.249710 6.381142 7.969546 10.117996 3.498893 38 H 3.790145 1.920710 4.050612 9.743703 1.932024 39 H 5.269196 3.536691 4.938839 11.522506 2.709380 40 H 7.581395 6.052063 5.759783 15.064889 4.726809 41 H 7.572041 5.288363 5.822229 13.983813 4.712078 42 H 6.412321 3.226026 2.152757 12.924707 4.004451 43 H 3.358086 7.318101 8.674029 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951706 4.950637 45 H 4.108536 8.202043 9.821771 5.631443 7.093180 46 H 2.446980 5.922986 8.084840 5.650215 4.884256 47 H 5.844445 9.635584 11.407905 3.492276 8.893203 48 H 4.842406 7.804163 9.969424 3.492705 7.274611 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451324 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571912 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581610 7.045898 5.325873 3.582591 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679871 8.326092 6.620464 4.728341 27 C 5.219296 5.885496 7.081134 5.345115 4.121074 28 C 7.360711 7.820493 9.434410 7.690335 5.975667 29 C 6.581722 7.151293 8.351137 6.619091 5.506201 30 C 7.542749 8.031687 9.450556 7.694303 6.305570 31 C 8.916925 9.357427 10.751295 8.998532 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449298 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818375 8.580519 6.945469 4.859429 46 H 4.566113 5.328982 6.253283 4.559604 3.714015 47 H 8.300353 8.701543 10.409953 8.675431 6.872127 48 H 7.044677 7.611762 8.613067 6.933250 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286136 6.827754 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469648 9.267846 9.165725 25 C 4.878311 4.314082 7.253574 5.543563 5.039919 26 C 9.117098 9.143451 2.509658 10.483533 10.510187 27 C 8.136411 7.597788 2.481219 9.433191 8.964650 28 C 10.316846 10.141705 3.778426 11.674839 11.520457 29 C 9.457602 8.766788 3.760660 10.737429 10.123239 30 C 10.474946 9.978203 4.270776 11.795612 11.350212 31 C 11.821734 11.197367 5.699034 13.127685 12.559280 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891524 4.123422 4.789273 4.167404 5.117063 35 H 4.547005 3.839363 4.089926 5.565101 4.988110 36 H 3.345345 3.003216 5.342256 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101124 4.363318 5.343286 43 H 7.573203 8.328463 2.219827 8.915730 9.582052 44 H 5.764071 4.861776 7.957793 6.324347 5.492400 45 H 9.227914 9.524064 2.744105 10.599313 10.867117 46 H 7.388454 6.654098 2.669064 8.637366 8.005654 47 H 11.240174 11.164335 4.653813 12.608158 12.542955 48 H 9.807955 8.861097 4.628225 11.031368 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831969 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590004 7.959535 0.000000 26 C 8.831368 3.022845 11.093195 1.402964 9.029177 27 C 8.055425 3.775694 9.774213 1.402382 7.837906 28 C 9.883829 4.406271 12.200369 2.424425 9.869633 29 C 9.194345 4.956927 11.009064 2.425332 8.787829 30 C 10.053244 5.215040 12.167421 2.801321 9.763666 31 C 11.286012 6.619654 13.438937 4.229597 10.848351 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813810 6.125282 4.665774 3.870579 34 H 2.644134 4.597200 5.107105 6.059903 4.134403 35 H 6.395687 4.867238 5.722391 4.890383 6.516176 36 H 6.130330 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639009 5.928881 5.348559 7.579847 38 H 3.676106 5.656095 5.115235 5.628947 3.138568 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014879 8.509365 2.162193 9.983308 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933267 5.138540 8.219873 3.149161 43 H 7.602225 1.080621 9.816621 2.946992 8.460011 44 H 3.135160 8.472842 6.176516 8.523595 1.081474 45 H 8.938700 2.724624 11.328460 2.165072 9.361431 46 H 7.495551 4.041942 8.879650 2.146510 7.179559 47 H 10.709671 5.065160 13.184778 3.407462 10.753428 48 H 9.557963 5.899373 11.170679 3.408667 8.934343 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701879 5.033368 6.817914 6.267624 7.067077 34 H 7.053711 6.561784 8.284150 7.868344 8.649504 35 H 6.246467 4.652214 7.182043 5.841646 7.013047 36 H 7.700592 6.336356 8.755503 7.577670 8.706245 37 H 6.539023 5.498974 7.627071 6.752608 7.724385 38 H 6.922298 5.333542 7.787592 6.409696 7.568147 39 H 8.795605 7.042546 9.686065 8.119200 9.389373 40 H 11.140721 10.255915 12.380702 11.587590 12.590591 41 H 11.208396 9.504670 12.145443 10.585488 11.866436 42 H 9.152788 8.599587 10.284871 9.794184 10.582149 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590781 8.255404 10.319914 9.086154 10.091728 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387772 3.255224 0.000000 34 H 10.014049 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030416 2.473889 4.856455 4.871169 1.774211 38 H 8.739445 4.031682 2.596254 3.461022 3.486426 39 H 10.539917 4.317403 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647854 6.435112 41 H 13.012468 5.803941 6.595762 6.117198 5.550280 42 H 11.860709 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142330 4.653318 5.377853 5.923693 44 H 11.080775 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852231 7.031710 6.730761 46 H 4.595074 5.568998 4.604056 6.095451 3.760337 47 H 2.674790 8.952425 7.677646 9.100724 8.212686 48 H 2.674674 8.044443 6.794720 8.420486 6.039860 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655059 43 H 6.816026 5.599304 6.650631 8.332469 9.349281 44 H 7.244551 8.325997 3.662061 4.639130 7.108607 45 H 8.028972 6.785770 7.414442 9.288277 11.167951 46 H 5.482096 4.845273 4.479050 6.044128 9.511447 47 H 9.751572 8.559792 8.797368 10.735290 13.276251 48 H 7.808034 7.138937 6.533451 8.108706 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473607 7.597076 0.000000 44 H 5.766179 4.166474 9.281398 0.000000 45 H 11.638134 9.138453 2.245582 10.004317 0.000000 46 H 8.497682 8.099025 4.796306 7.573996 4.297090 47 H 13.190338 11.064158 4.696868 11.209072 2.451696 48 H 10.539264 10.243550 6.345035 9.119258 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635170963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1443 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3432 3129. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000460 -0.000002907 -0.000001929 2 9 0.000000299 -0.000002226 -0.000000726 3 9 -0.000000112 0.000001190 -0.000000225 4 8 -0.000000196 0.000001358 0.000000562 5 7 0.000000061 -0.000001017 0.000002593 6 7 0.000000128 -0.000000160 -0.000001272 7 7 -0.000000304 0.000000285 0.000003577 8 7 -0.000000172 -0.000001020 0.000004778 9 7 -0.000000292 0.000002451 0.000000019 10 6 0.000000009 0.000000051 0.000000072 11 6 0.000000126 -0.000000360 -0.000001580 12 6 0.000000053 -0.000001262 0.000001235 13 6 -0.000000024 0.000000317 0.000000006 14 6 0.000000033 0.000001008 -0.000002657 15 6 0.000000186 -0.000000992 -0.000001528 16 6 0.000000098 -0.000000810 -0.000000395 17 6 -0.000000244 0.000001786 0.000000276 18 6 0.000000205 -0.000001073 -0.000001303 19 6 0.000000083 -0.000000547 -0.000000505 20 6 -0.000000260 0.000002089 0.000000246 21 6 0.000000029 -0.000001874 0.000003565 22 6 0.000000394 -0.000002563 -0.000001731 23 6 -0.000000090 0.000000914 -0.000000154 24 6 0.000000104 -0.000000334 -0.000001013 25 6 -0.000000235 0.000000092 0.000004754 26 6 0.000000190 -0.000001146 -0.000001167 27 6 -0.000000145 0.000001214 -0.000000652 28 6 0.000000067 -0.000000460 -0.000000794 29 6 -0.000000250 0.000001958 -0.000000478 30 6 -0.000000109 0.000001110 -0.000000443 31 6 -0.000000095 0.000001893 -0.000000277 32 1 0.000000251 -0.000001287 -0.000001989 33 1 0.000000080 -0.000001415 0.000001337 34 1 0.000000229 -0.000002388 0.000000806 35 1 -0.000000093 0.000001935 -0.000002262 36 1 -0.000000019 0.000001442 -0.000002711 37 1 0.000000139 0.000000677 -0.000003814 38 1 -0.000000250 0.000001395 0.000001682 39 1 -0.000000338 0.000002687 0.000000599 40 1 0.000000216 -0.000001466 -0.000000795 41 1 -0.000000392 0.000003226 0.000000487 42 1 0.000000132 -0.000002929 0.000003199 43 1 0.000000487 -0.000003482 -0.000001855 44 1 -0.000000441 0.000001034 0.000005639 45 1 0.000000351 -0.000002356 -0.000001455 46 1 -0.000000182 0.000001877 -0.000000627 47 1 0.000000182 -0.000001087 -0.000000954 48 1 -0.000000349 0.000003174 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000017 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -6.00D-11 DEPred=-6.23D-11 R= 9.63D-01 Trust test= 9.63D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.82248404D-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: 0.93575 0.06425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 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-3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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=-3.662920D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699192 2.560509 2 9 0 -3.564200 -1.141143 1.726115 3 9 0 -6.997826 -1.095857 -1.446827 4 8 0 -0.865137 0.299108 -1.248619 5 7 0 -2.138686 2.031012 0.744906 6 7 0 1.551831 -1.018684 0.226075 7 7 0 -1.836907 2.740397 -0.362821 8 7 0 -3.519359 3.728117 0.763308 9 7 0 8.662037 0.908770 -1.677663 10 6 0 -1.555351 -0.206454 -0.134779 11 6 0 -0.883254 -1.559373 0.254227 12 6 0 -1.436224 0.798077 1.034081 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800259 -2.502905 -0.946776 15 6 0 0.480489 -1.380395 0.864378 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507678 -0.230940 -1.770222 18 6 0 2.651607 -0.963624 1.052155 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838471 -0.441986 -2.116405 21 6 0 -3.143251 2.630361 1.400128 22 6 0 2.402605 -1.301812 2.359313 23 6 0 -5.711751 -0.886718 -1.136790 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694764 3.745800 -0.308711 26 6 0 5.110001 -0.509795 1.272891 27 6 0 4.036727 -0.229561 -0.871134 28 6 0 6.322518 -0.131777 0.722083 29 6 0 5.244371 0.149943 -1.433826 30 6 0 6.396698 0.200973 -0.638269 31 6 0 7.645469 0.591177 -1.211232 32 1 0 -1.524012 -2.012517 1.016869 33 1 0 -0.379408 1.029943 1.189496 34 1 0 -1.852706 0.390276 1.955065 35 1 0 -0.145845 -2.084451 -1.712896 36 1 0 -1.791227 -2.664024 -1.378806 37 1 0 -0.399241 -3.470722 -0.634997 38 1 0 -1.068410 1.252708 -1.303733 39 1 0 -2.801788 0.108828 -2.519676 40 1 0 -5.983362 -1.475476 0.925896 41 1 0 -5.196849 -0.267892 -3.124661 42 1 0 -3.555729 2.243185 2.321517 43 1 0 3.085090 -1.341506 3.196201 44 1 0 -2.716513 4.514516 -1.069099 45 1 0 5.073545 -0.764596 2.326799 46 1 0 3.139916 -0.270870 -1.478763 47 1 0 7.214241 -0.092763 1.338428 48 1 0 5.301347 0.407571 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055908 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815573 7 N 5.912195 4.734295 6.521273 2.772882 1.349577 8 N 7.136049 4.963738 6.344694 4.780256 2.187867 9 N 9.345860 12.855688 15.789336 9.556297 11.125821 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388114 5.657663 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937859 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124281 5.859808 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128795 5.189851 6.622877 25 C 7.053719 5.364574 6.576724 4.013808 2.088021 26 C 4.698071 8.708947 12.423357 6.535641 7.699216 27 C 4.973003 8.083983 11.083468 4.944720 6.771817 28 C 6.072587 9.988698 13.530158 7.465367 8.733278 29 C 6.289889 9.446854 12.305429 6.114134 7.924318 30 C 6.761257 10.325264 13.481425 7.288100 8.838269 31 C 8.185532 11.716895 14.742038 8.515698 10.081136 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939816 6.928041 2.532644 5.191265 36 H 4.786750 3.886275 5.438055 3.107208 5.164711 37 H 3.830543 4.584621 7.059771 3.847753 5.932864 38 H 5.192015 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843714 3.436313 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168657 6.683603 44 H 7.988065 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666789 12.651797 7.013061 7.895193 46 H 4.905287 7.481563 10.171305 4.051949 6.173087 47 H 6.770904 10.836244 14.517117 8.492509 9.609366 48 H 7.114108 9.936754 12.434227 6.290359 8.272180 6 7 8 9 10 6 N 0.000000 7 N 5.095198 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738319 12.739446 0.000000 10 C 3.231798 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589146 2.425797 3.605261 10.456610 1.545803 13 C 4.669999 3.409157 4.386776 11.831902 1.533403 14 C 3.018413 5.376603 7.010244 10.085076 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520079 4.296380 4.661410 12.931006 2.574527 17 C 5.495851 3.687967 4.700323 12.223317 2.546930 18 C 1.376571 5.989048 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204195 14.225848 3.864169 20 C 6.830502 4.712962 5.236655 13.575005 3.842030 21 C 6.061166 2.196960 1.323656 12.320775 3.595120 22 C 2.314019 6.459329 7.932029 7.769449 4.804760 23 C 7.391512 5.363712 5.451023 14.495589 4.329254 24 C 2.453373 6.717382 8.618589 5.392281 5.550729 25 C 6.404676 1.322755 1.352588 11.785572 4.116895 26 C 3.743709 7.842119 9.627327 4.830638 6.819125 27 C 2.828655 6.601410 8.684990 4.831126 5.640399 28 C 4.877712 8.717948 10.571804 3.509255 7.924684 29 C 4.213764 7.615905 9.717700 3.509376 6.931866 30 C 5.070245 8.620720 10.617597 2.590961 7.978383 31 C 6.464513 9.759837 11.764038 1.162684 9.297853 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975691 2.731235 4.161859 9.485938 2.159913 34 H 4.070068 3.300896 3.916529 11.136668 2.193617 35 H 2.788830 5.287868 7.162271 9.302655 2.829140 36 H 4.056948 5.499281 6.959494 11.051014 2.764578 37 H 3.249711 6.381141 7.969546 10.117998 3.498893 38 H 3.790145 1.920709 4.050612 9.743702 1.932024 39 H 5.269197 3.536690 4.938840 11.522507 2.709380 40 H 7.581395 6.052063 5.759785 15.064888 4.726809 41 H 7.572041 5.288363 5.822230 13.983815 4.712078 42 H 6.412320 3.226026 2.152757 12.924702 4.004452 43 H 3.358086 7.318102 8.674030 7.740842 5.823870 44 H 7.107217 2.102387 2.149581 11.951701 4.950637 45 H 4.108536 8.202035 9.821760 5.631443 7.093177 46 H 2.446980 5.922991 8.084845 5.650215 4.884258 47 H 5.844445 9.635576 11.407894 3.492276 8.893200 48 H 4.842406 7.804166 9.969426 3.492706 7.274613 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571912 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581608 7.045898 5.325874 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679866 8.326091 6.620466 4.728341 27 C 5.219296 5.885497 7.081135 5.345114 4.121074 28 C 7.360711 7.820489 9.434408 7.690337 5.975667 29 C 6.581723 7.151293 8.351138 6.619091 5.506201 30 C 7.542750 8.031685 9.450556 7.694304 6.305570 31 C 8.916925 9.357424 10.751295 8.998533 7.715712 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130448 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818369 8.580516 6.945472 4.859429 46 H 4.566113 5.328986 6.253285 4.559602 3.714015 47 H 8.300353 8.701538 10.409951 8.675433 6.872127 48 H 7.044677 7.611763 8.613069 6.933249 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286137 6.827752 4.503042 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797894 1.469647 9.267846 9.165725 25 C 4.878312 4.314082 7.253573 5.543564 5.039920 26 C 9.117097 9.143450 2.509658 10.483532 10.510186 27 C 8.136411 7.597790 2.481219 9.433192 8.964651 28 C 10.316845 10.141704 3.778426 11.674838 11.520457 29 C 9.457603 8.766789 3.760660 10.737430 10.123241 30 C 10.474946 9.978203 4.270776 11.795612 11.350212 31 C 11.821734 11.197368 5.699034 13.127685 12.559281 32 H 2.736695 3.857049 4.305487 3.967847 4.823859 33 H 4.135685 4.487297 3.630458 5.466153 5.742717 34 H 2.891523 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345346 3.003217 5.342257 4.126970 3.842812 37 H 4.526215 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892896 4.929590 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781834 7.101121 4.363320 5.343288 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227911 9.524062 2.744105 10.599311 10.867115 46 H 7.388456 6.654100 2.669064 8.637367 8.005656 47 H 11.240171 11.164333 4.653813 12.608156 12.542954 48 H 9.807956 8.861099 4.628225 11.031370 10.182059 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831966 2.536957 9.801345 0.000000 25 C 2.089372 7.653751 5.590005 7.959532 0.000000 26 C 8.831361 3.022845 11.093194 1.402964 9.029170 27 C 8.055425 3.775693 9.774214 1.402382 7.837907 28 C 9.883822 4.406271 12.200368 2.424425 9.869626 29 C 9.194344 4.956927 11.009065 2.425332 8.787829 30 C 10.053239 5.215039 12.167421 2.801321 9.763662 31 C 11.286007 6.619654 13.438938 4.229598 10.848346 32 H 4.932053 4.210176 4.841779 5.685541 6.023790 33 H 3.200708 3.813810 6.125282 4.665771 3.870579 34 H 2.644134 4.597200 5.107104 6.059901 4.134403 35 H 6.395687 4.867238 5.722392 4.890384 6.516176 36 H 6.130331 5.780777 4.311368 6.390268 6.561046 37 H 6.992463 4.639009 5.928881 5.348561 7.579847 38 H 3.676106 5.656096 5.115235 5.628947 3.138567 39 H 4.673285 7.271874 3.372147 7.420732 4.257627 40 H 5.014881 8.509365 2.162193 9.983307 6.292921 41 H 5.752466 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933266 5.138542 8.219870 3.149161 43 H 7.602225 1.080621 9.816621 2.946991 8.460012 44 H 3.135160 8.472842 6.176517 8.523592 1.081474 45 H 8.938690 2.724624 11.328458 2.165072 9.361421 46 H 7.495555 4.041942 8.879652 2.146511 7.179565 47 H 10.709661 5.065160 13.184776 3.407462 10.753418 48 H 9.557965 5.899373 11.170681 3.408667 8.934345 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701873 5.033368 6.817909 6.267624 7.067074 34 H 7.053706 6.561785 8.284146 7.868344 8.649502 35 H 6.246469 4.652213 7.182045 5.841645 7.013049 36 H 7.700594 6.336355 8.755505 7.577670 8.706247 37 H 6.539027 5.498973 7.627074 6.752607 7.724387 38 H 6.922295 5.333544 7.787589 6.409697 7.568146 39 H 8.795605 7.042548 9.686065 8.119201 9.389373 40 H 11.140720 10.255916 12.380700 11.587591 12.590591 41 H 11.208396 9.504672 12.145443 10.585490 11.866437 42 H 9.152781 8.599587 10.284863 9.794183 10.582144 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590774 8.255405 10.319906 9.086154 10.091724 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387769 3.255224 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030418 2.473890 4.856454 4.871169 1.774211 38 H 8.739444 4.031682 2.596255 3.461022 3.486426 39 H 10.539918 4.317403 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647853 6.435113 41 H 13.012469 5.803940 6.595762 6.117198 5.550280 42 H 11.860704 4.892952 3.583636 2.543196 6.828780 43 H 6.630067 5.142330 4.653319 5.377854 5.923693 44 H 11.080770 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852224 7.031704 6.730764 46 H 4.595074 5.568998 4.604059 6.095454 3.760335 47 H 2.674790 8.952425 7.677640 9.100719 8.212689 48 H 2.674674 8.044442 6.794722 8.420487 6.039859 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705043 2.406569 0.000000 40 H 4.929329 6.131867 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506688 5.344255 4.655061 43 H 6.816026 5.599303 6.650632 8.332469 9.349280 44 H 7.244550 8.325996 3.662061 4.639130 7.108608 45 H 8.028974 6.785775 7.414438 9.288275 11.167948 46 H 5.482094 4.845269 4.479055 6.044131 9.511449 47 H 9.751574 8.559797 8.797364 10.735289 13.276249 48 H 7.808033 7.138935 6.533454 8.108709 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473608 7.597075 0.000000 44 H 5.766180 4.166474 9.281399 0.000000 45 H 11.638133 9.138443 2.245582 10.004306 0.000000 46 H 8.497685 8.099029 4.796306 7.574002 4.297090 47 H 13.190337 11.064148 4.696868 11.209062 2.451696 48 H 10.539267 10.243551 6.345035 9.119261 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635070619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1629 1431. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 4.85D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000452 -0.000002899 -0.000001931 2 9 0.000000301 -0.000002228 -0.000000737 3 9 -0.000000095 0.000001189 -0.000000221 4 8 -0.000000181 0.000001345 0.000000564 5 7 0.000000093 -0.000001060 0.000002606 6 7 0.000000120 -0.000000186 -0.000001276 7 7 -0.000000260 0.000000323 0.000003497 8 7 -0.000000106 -0.000001070 0.000004738 9 7 -0.000000299 0.000002452 0.000000020 10 6 0.000000040 0.000000056 0.000000046 11 6 0.000000143 -0.000000384 -0.000001567 12 6 0.000000070 -0.000001293 0.000001214 13 6 -0.000000002 0.000000342 0.000000014 14 6 0.000000037 0.000001010 -0.000002660 15 6 0.000000175 -0.000000981 -0.000001521 16 6 0.000000055 -0.000000827 -0.000000335 17 6 -0.000000268 0.000001790 0.000000227 18 6 0.000000205 -0.000001056 -0.000001305 19 6 0.000000088 -0.000000542 -0.000000517 20 6 -0.000000281 0.000002080 0.000000262 21 6 -0.000000080 -0.000001783 0.000003586 22 6 0.000000400 -0.000002557 -0.000001744 23 6 -0.000000089 0.000000920 -0.000000169 24 6 0.000000114 -0.000000336 -0.000001001 25 6 -0.000000312 0.000000105 0.000004836 26 6 0.000000171 -0.000001152 -0.000001195 27 6 -0.000000138 0.000001229 -0.000000649 28 6 0.000000060 -0.000000483 -0.000000782 29 6 -0.000000255 0.000001973 -0.000000475 30 6 -0.000000111 0.000001103 -0.000000446 31 6 -0.000000088 0.000001897 -0.000000280 32 1 0.000000249 -0.000001287 -0.000001989 33 1 0.000000096 -0.000001411 0.000001339 34 1 0.000000217 -0.000002395 0.000000812 35 1 -0.000000094 0.000001936 -0.000002260 36 1 -0.000000022 0.000001446 -0.000002708 37 1 0.000000134 0.000000684 -0.000003811 38 1 -0.000000265 0.000001403 0.000001699 39 1 -0.000000325 0.000002687 0.000000605 40 1 0.000000219 -0.000001465 -0.000000798 41 1 -0.000000388 0.000003224 0.000000491 42 1 0.000000144 -0.000002932 0.000003184 43 1 0.000000487 -0.000003486 -0.000001844 44 1 -0.000000430 0.000001014 0.000005650 45 1 0.000000359 -0.000002368 -0.000001450 46 1 -0.000000178 0.000001888 -0.000000620 47 1 0.000000191 -0.000001097 -0.000000962 48 1 -0.000000348 0.000003184 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001528 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 0.000000023 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 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.37994027D-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= 6.91406008D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20502 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14386 0.00000 0.00000 0.00000 0.00000 2.14386 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10557 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98434 D11 1.10211 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00001 -0.00001 2.11272 D14 -2.08402 -0.00000 0.00000 -0.00001 -0.00001 -2.08402 D15 -0.02478 0.00000 0.00000 -0.00001 -0.00001 -0.02479 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 0.00001 0.00001 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24384 -0.00000 0.00000 0.00000 0.00000 1.24385 D32 -2.99117 0.00000 0.00000 0.00000 0.00000 -2.99117 D33 -2.99539 -0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82667 -0.00000 0.00000 0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94272 -0.00000 0.00000 0.00000 0.00000 -2.94272 D38 -0.89454 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12698 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02529 D63 1.91645 0.00000 0.00000 0.00002 0.00002 1.91647 D64 -1.25246 0.00000 0.00000 0.00002 0.00002 -1.25244 D65 -2.18634 0.00000 0.00000 0.00002 0.00002 -2.18632 D66 0.92793 -0.00000 0.00000 0.00002 0.00002 0.92795 D67 -0.12142 0.00000 0.00000 0.00002 0.00002 -0.12140 D68 2.99286 -0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00001 0.00001 3.13797 D87 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 0.00000 0.00000 0.00009 0.00009 -3.12415 D90 0.01753 0.00000 0.00000 0.00009 0.00009 0.01762 D91 0.01574 0.00000 0.00000 0.00009 0.00009 0.01583 D92 -3.12568 0.00000 0.00000 0.00009 0.00009 -3.12559 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14052 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00001 -0.00001 3.14025 D112 -0.00072 -0.00000 0.00000 -0.00001 -0.00001 -0.00073 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.240795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699208 2.560520 2 9 0 -3.564201 -1.141113 1.726129 3 9 0 -6.997827 -1.095860 -1.446813 4 8 0 -0.865133 0.299083 -1.248628 5 7 0 -2.138671 2.031017 0.744877 6 7 0 1.551828 -1.018687 0.226088 7 7 0 -1.836888 2.740389 -0.362858 8 7 0 -3.519341 3.728125 0.763256 9 7 0 8.662013 0.908826 -1.677658 10 6 0 -1.555348 -0.206462 -0.134781 11 6 0 -0.883257 -1.559379 0.254241 12 6 0 -1.436214 0.798083 1.034067 13 6 0 -3.029947 -0.451160 -0.476840 14 6 0 -0.800265 -2.502926 -0.946750 15 6 0 0.480486 -1.380401 0.864391 16 6 0 -3.962136 -0.902158 0.458149 17 6 0 -3.507676 -0.230962 -1.770222 18 6 0 2.651605 -0.963633 1.052165 19 6 0 -5.296488 -1.126404 0.164194 20 6 0 -4.838470 -0.442008 -2.116401 21 6 0 -3.143236 2.630377 1.400090 22 6 0 2.402607 -1.301828 2.359321 23 6 0 -5.711751 -0.886721 -1.136780 24 6 0 3.948688 -0.565170 0.487658 25 6 0 -2.694743 3.745794 -0.308762 26 6 0 5.110020 -0.509899 1.272871 27 6 0 4.036694 -0.229450 -0.871099 28 6 0 6.322532 -0.131867 0.722062 29 6 0 5.244333 0.150070 -1.433792 30 6 0 6.396684 0.201000 -0.638262 31 6 0 7.645450 0.591220 -1.211227 32 1 0 -1.524018 -2.012512 1.016888 33 1 0 -0.379397 1.029945 1.189477 34 1 0 -1.852696 0.390295 1.955057 35 1 0 -0.145849 -2.084483 -1.712875 36 1 0 -1.791234 -2.664047 -1.378778 37 1 0 -0.399251 -3.470741 -0.634959 38 1 0 -1.068401 1.252683 -1.303753 39 1 0 -2.801784 0.108792 -2.519681 40 1 0 -5.983364 -1.475447 0.925915 41 1 0 -5.196847 -0.267927 -3.124660 42 1 0 -3.555717 2.243213 2.321484 43 1 0 3.085092 -1.341519 3.196209 44 1 0 -2.716489 4.514500 -1.069159 45 1 0 5.073588 -0.764798 2.326757 46 1 0 3.139865 -0.270682 -1.478707 47 1 0 7.214274 -0.092933 1.338386 48 1 0 5.301287 0.407788 -2.486034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430607 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595136 4.267120 6.292462 0.000000 5 N 5.055930 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332809 8.712126 3.122979 4.815560 7 N 5.912217 4.734293 6.521277 2.772882 1.349577 8 N 7.136073 4.963731 6.344691 4.780254 2.187867 9 N 9.345861 12.855673 15.789321 9.556274 11.125770 10 C 3.848773 2.893449 5.668601 1.404503 2.473939 11 C 2.830175 3.086885 6.363678 2.390152 3.835066 12 C 3.653937 2.961040 6.377564 2.405376 1.448173 13 C 5.008011 2.369501 4.135282 2.417631 2.906573 14 C 3.918408 4.078990 6.374925 2.818969 5.020913 15 C 1.746932 4.142384 7.832484 3.015992 4.302562 16 C 5.222135 1.350269 3.589125 3.734635 3.465654 17 C 6.248921 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254756 9.968647 4.388115 5.657659 19 C 6.530305 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133963 4.646685 21 C 5.937883 3.808891 6.070221 4.200047 1.340779 22 C 1.710429 6.002462 10.143828 5.124289 5.859819 23 C 7.489978 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128791 5.189845 6.622861 25 C 7.053742 5.364569 6.576724 4.013806 2.088021 26 C 4.698073 8.708959 12.423365 6.535661 7.699256 27 C 4.973001 8.083955 11.083446 4.944672 6.771723 28 C 6.072589 9.988704 13.530161 7.465378 8.733301 29 C 6.289888 9.446826 12.305405 6.114087 7.924223 30 C 6.761257 10.325252 13.481414 7.288083 8.838230 31 C 8.185533 11.716881 14.742025 8.515677 10.081090 32 H 2.767224 2.329099 6.072287 3.303054 4.099014 33 H 3.256726 3.891589 7.434561 2.591227 2.072404 34 H 3.393057 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939819 6.928042 2.532642 5.191264 36 H 4.786742 3.886282 5.438056 3.107208 5.164713 37 H 3.830526 4.584627 7.059772 3.847753 5.932863 38 H 5.192030 4.597767 6.379201 0.976581 2.438886 39 H 6.457626 4.491152 4.495443 2.324307 3.846039 40 H 6.933702 2.569917 2.608268 5.837284 5.206701 41 H 8.351586 5.192123 2.596954 4.754445 5.441591 42 H 5.843737 3.436303 6.098982 4.874893 2.130430 43 H 2.445228 6.812811 11.103299 6.168665 6.683616 44 H 7.988087 6.365392 7.067433 4.607545 3.129264 45 H 4.428418 8.666819 12.651817 7.013103 7.895289 46 H 4.905284 7.481518 10.171270 4.051861 6.172932 47 H 6.770907 10.836260 14.517128 8.492534 9.609422 48 H 7.114107 9.936713 12.434192 6.290288 8.272039 6 7 8 9 10 6 N 0.000000 7 N 5.095184 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608830 10.738261 12.739383 0.000000 10 C 3.231791 2.969042 4.488286 10.393209 0.000000 11 C 2.494550 4.447272 5.930070 10.046714 1.559945 12 C 3.589133 2.425797 3.605261 10.456572 1.545803 13 C 4.669995 3.409159 4.386772 11.831883 1.533403 14 C 3.018419 5.376603 7.010242 10.085087 2.550136 15 C 1.298477 4.884391 6.488905 8.867917 2.553644 16 C 5.520075 4.296380 4.661404 12.930989 2.574527 17 C 5.495847 3.687971 4.700321 12.223298 2.546930 18 C 1.376571 5.989044 7.757361 6.861708 4.436283 19 C 6.849442 5.215237 5.204189 14.225833 3.864169 20 C 6.830499 4.712966 5.236653 13.574987 3.842029 21 C 6.061152 2.196960 1.323656 12.320721 3.595118 22 C 2.314018 6.459341 7.932044 7.769451 4.804766 23 C 7.391509 5.363716 5.451019 14.495573 4.329254 24 C 2.453372 6.717364 8.618572 5.392281 5.550721 25 C 6.404662 1.322755 1.352588 11.785507 4.116894 26 C 3.743708 7.842162 9.627379 4.830638 6.819141 27 C 2.828653 6.601305 8.684882 4.831126 5.640357 28 C 4.877711 8.717972 10.571835 3.509255 7.924692 29 C 4.213762 7.615796 9.717586 3.509376 6.931826 30 C 5.070243 8.620676 10.617552 2.590961 7.978366 31 C 6.464511 9.759784 11.763983 1.162684 9.297833 32 H 3.327744 4.958997 6.082808 10.933893 2.142228 33 H 2.975675 2.731234 4.161861 9.485896 2.159913 34 H 4.070055 3.300896 3.916529 11.136633 2.193617 35 H 2.788835 5.287867 7.162268 9.302665 2.829139 36 H 4.056953 5.499282 6.959492 11.051024 2.764579 37 H 3.249719 6.381141 7.969544 10.118020 3.498893 38 H 3.790136 1.920709 4.050610 9.743665 1.932024 39 H 5.269192 3.536695 4.938840 11.522487 2.709380 40 H 7.581392 6.052063 5.759778 15.064874 4.726809 41 H 7.572038 5.288368 5.822229 13.983797 4.712078 42 H 6.412307 3.226026 2.152757 12.924653 4.004449 43 H 3.358086 7.318115 8.674047 7.740845 5.823876 44 H 7.107204 2.102387 2.149581 11.951631 4.950636 45 H 4.108535 8.202136 9.821879 5.631443 7.093214 46 H 2.446977 5.922815 8.084669 5.650216 4.884187 47 H 5.844444 9.635635 11.407968 3.492276 8.893220 48 H 4.842404 7.804002 9.969252 3.492706 7.274554 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812299 4.486719 17 C 3.570814 3.635096 1.396263 3.629049 4.916079 18 C 3.672445 4.451319 5.905973 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744699 4.799856 2.441106 4.682154 6.169036 21 C 4.896379 2.530850 3.609927 6.111299 5.431821 22 C 3.910831 4.571921 6.187090 4.757219 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938686 5.581593 7.045892 5.325878 3.582590 25 C 5.634120 3.475066 4.213672 6.560684 6.142983 26 C 6.169148 6.679896 8.326103 6.620449 4.728341 27 C 5.219294 5.885423 7.081103 5.345147 4.121072 28 C 7.360710 7.820504 9.434414 7.690325 5.975667 29 C 6.581720 7.151220 8.351104 6.619121 5.506199 30 C 7.542747 8.031655 9.450541 7.694313 6.305568 31 C 8.916923 9.357390 10.751278 8.998543 7.715710 32 H 1.094319 2.812018 2.633793 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165421 4.185680 3.537449 1.091009 2.744144 36 H 2.170591 4.234880 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718733 38 H 3.220142 2.409844 2.726633 3.782056 3.746069 39 H 3.762737 3.868983 2.130448 3.647089 4.943980 40 H 5.144830 5.084999 3.426304 5.605988 6.464842 41 H 5.629555 5.707342 3.426366 5.391516 7.027250 42 H 5.086770 2.870215 3.920037 6.387464 5.616461 43 H 4.944738 5.449308 7.188722 5.797325 3.496120 44 H 6.481060 4.458074 5.010676 7.275381 6.979193 45 H 6.356939 6.818442 8.580547 6.945436 4.859430 46 H 4.566110 5.328864 6.253230 4.559662 3.714011 47 H 8.300352 8.701577 10.409967 8.675410 6.872127 48 H 7.044674 7.611659 8.613020 6.933295 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814647 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746553 4.286136 6.827748 4.503037 4.967804 22 C 6.654633 7.289123 1.372965 8.007834 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797889 1.469647 9.267841 9.165720 25 C 4.878309 4.314083 7.253569 5.543561 5.039921 26 C 9.117108 9.143462 2.509659 10.483541 10.510196 27 C 8.136383 7.597759 2.481218 9.433167 8.964625 28 C 10.316850 10.141710 3.778426 11.674842 11.520461 29 C 9.457574 8.766757 3.760659 10.737404 10.123212 30 C 10.474933 9.978189 4.270776 11.795600 11.350199 31 C 11.821719 11.197351 5.699034 13.127671 12.559265 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891524 4.123423 4.789266 4.167405 5.117064 35 H 4.547008 3.839362 4.089927 5.565103 4.988110 36 H 3.345350 3.003216 5.342257 4.126974 3.842811 37 H 4.526218 4.631122 4.294147 5.487940 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152400 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678390 4.781830 7.101118 4.363313 5.343284 43 H 7.573205 8.328467 2.219827 8.915731 9.582055 44 H 5.764069 4.861777 7.957789 6.324346 5.492403 45 H 9.227939 9.524090 2.744106 10.599335 10.867140 46 H 7.388409 6.654048 2.669062 8.637328 8.005613 47 H 11.240187 11.164349 4.653814 12.608169 12.542967 48 H 9.807914 8.861050 4.628224 11.031331 10.182016 21 22 23 24 25 21 C 0.000000 22 C 6.865765 0.000000 23 C 5.040135 8.845216 0.000000 24 C 7.831949 2.536958 9.801340 0.000000 25 C 2.089372 7.653765 5.590005 7.959514 0.000000 26 C 8.831407 3.022848 11.093202 1.402964 9.029220 27 C 8.055328 3.775693 9.774190 1.402382 7.837795 28 C 9.883849 4.406273 12.200372 2.424425 9.869655 29 C 9.194244 4.956927 11.009039 2.425332 8.787710 30 C 10.053199 5.215041 12.167409 2.801321 9.763615 31 C 11.285959 6.619656 13.438924 4.229598 10.848288 32 H 4.932051 4.210175 4.841777 5.685542 6.023789 33 H 3.200710 3.813823 6.125283 4.665754 3.870579 34 H 2.644134 4.597207 5.107106 6.059887 4.134403 35 H 6.395684 4.867233 5.722393 4.890387 6.516173 36 H 6.130330 5.780772 4.311369 6.390271 6.561046 37 H 6.992461 4.638998 5.928882 5.348568 7.579846 38 H 3.676105 5.656106 5.115235 5.628936 3.138566 39 H 4.673285 7.271877 3.372147 7.420726 4.257629 40 H 5.014875 8.509366 2.162193 9.983302 6.292918 41 H 5.752465 9.428399 2.144692 9.837581 5.504522 42 H 1.081204 6.933279 5.138536 8.219855 3.149161 43 H 7.602241 1.080621 9.816623 2.946992 8.460027 44 H 3.135159 8.472856 6.176517 8.523574 1.081474 45 H 8.938798 2.724628 11.328481 2.165072 9.361536 46 H 7.495397 4.041939 8.879613 2.146510 7.179380 47 H 10.709725 5.065163 13.184789 3.407462 10.753489 48 H 9.557815 5.899373 11.170642 3.408668 8.934164 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137208 8.074162 7.516194 8.389080 33 H 5.701909 5.033280 6.817927 6.267540 7.067039 34 H 7.053732 6.561720 8.284159 7.868280 8.649474 35 H 6.246451 4.652247 7.182032 5.841676 7.013057 36 H 7.700578 6.336383 8.755494 7.577697 8.706254 37 H 6.538995 5.499031 7.627054 6.752662 7.724404 38 H 6.922324 5.333471 7.787606 6.409624 7.568118 39 H 8.795617 7.042515 9.686070 8.119166 9.389358 40 H 11.140728 10.255893 12.380705 11.587567 12.590580 41 H 11.208405 9.504647 12.145447 10.585462 11.866424 42 H 9.152825 8.599497 10.284889 9.794091 10.582108 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590826 8.255288 10.319937 9.086028 10.091674 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387730 3.255225 0.000000 34 H 10.014015 2.600322 1.779291 0.000000 35 H 8.253204 3.058780 4.263549 4.742528 0.000000 36 H 9.983779 2.497022 4.715379 4.521863 1.776177 37 H 9.030438 2.473890 4.856453 4.871169 1.774211 38 H 8.739410 4.031682 2.596254 3.461022 3.486425 39 H 10.539899 4.317400 4.524858 4.582935 3.537708 40 H 13.949303 4.492492 6.144177 4.647854 6.435116 41 H 13.012454 5.803937 6.595763 6.117200 5.550279 42 H 11.860660 4.892950 3.583639 2.543197 6.828777 43 H 6.630070 5.142330 4.653332 5.377861 5.923688 44 H 11.080708 6.955247 4.765035 5.186626 7.111198 45 H 4.579365 6.841121 5.852311 7.031771 6.730729 46 H 4.595075 5.569001 4.603916 6.095350 3.760403 47 H 2.674790 8.952423 7.677686 9.100754 8.212665 48 H 2.674674 8.044445 6.794603 8.420396 6.039907 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164097 4.705040 2.406571 0.000000 40 H 4.929334 6.131871 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394258 7.166107 4.506687 5.344253 4.655053 43 H 6.816021 5.599293 6.650643 8.332473 9.349282 44 H 7.244550 8.325995 3.662059 4.639133 7.108605 45 H 8.028942 6.785709 7.414503 9.288304 11.167970 46 H 5.482146 4.845371 4.478924 6.044073 9.511413 47 H 9.751552 8.559756 8.797402 10.735305 13.276261 48 H 7.808075 7.139019 6.533342 8.108655 11.938648 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473610 7.597090 0.000000 44 H 5.766183 4.166474 9.281415 0.000000 45 H 11.638155 9.138547 2.245589 10.004425 0.000000 46 H 8.497644 8.098885 4.796304 7.573809 4.297090 47 H 13.190350 11.064210 4.696873 11.209137 2.451697 48 H 10.539224 10.243413 6.345036 9.119065 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642470139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2529 2081. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000374 -0.000002818 -0.000001926 2 9 0.000000308 -0.000002223 -0.000000750 3 9 -0.000000122 0.000001186 -0.000000217 4 8 -0.000000115 0.000001357 0.000000547 5 7 -0.000000096 -0.000000977 0.000002776 6 7 0.000000085 -0.000000087 -0.000001287 7 7 -0.000000243 0.000000252 0.000003524 8 7 -0.000000076 -0.000001163 0.000004923 9 7 -0.000000288 0.000002455 0.000000017 10 6 -0.000000103 -0.000000022 0.000000157 11 6 0.000000120 -0.000000289 -0.000001617 12 6 0.000000097 -0.000001292 0.000001211 13 6 -0.000000064 0.000000312 -0.000000119 14 6 0.000000043 0.000001026 -0.000002674 15 6 0.000000219 -0.000001157 -0.000001486 16 6 0.000000112 -0.000000812 -0.000000391 17 6 -0.000000182 0.000001779 0.000000364 18 6 0.000000149 -0.000001051 -0.000001367 19 6 0.000000140 -0.000000544 -0.000000434 20 6 -0.000000260 0.000002094 0.000000239 21 6 0.000000031 -0.000001930 0.000003539 22 6 0.000000442 -0.000002635 -0.000001691 23 6 -0.000000134 0.000000924 -0.000000203 24 6 0.000000128 -0.000000293 -0.000001069 25 6 -0.000000307 0.000000226 0.000004649 26 6 0.000000184 -0.000001161 -0.000001103 27 6 -0.000000013 0.000001279 -0.000000787 28 6 0.000000151 -0.000000376 -0.000000993 29 6 -0.000000203 0.000001914 -0.000000335 30 6 -0.000000060 0.000001124 -0.000000505 31 6 -0.000000341 0.000001821 -0.000000157 32 1 0.000000278 -0.000001264 -0.000002003 33 1 0.000000084 -0.000001404 0.000001364 34 1 0.000000240 -0.000002381 0.000000791 35 1 -0.000000101 0.000001927 -0.000002261 36 1 -0.000000020 0.000001452 -0.000002711 37 1 0.000000125 0.000000682 -0.000003814 38 1 -0.000000245 0.000001397 0.000001690 39 1 -0.000000358 0.000002677 0.000000617 40 1 0.000000193 -0.000001475 -0.000000801 41 1 -0.000000407 0.000003230 0.000000469 42 1 0.000000174 -0.000002880 0.000003101 43 1 0.000000526 -0.000003492 -0.000001808 44 1 -0.000000434 0.000001053 0.000005620 45 1 0.000000357 -0.000002363 -0.000001424 46 1 -0.000000187 0.000001855 -0.000000626 47 1 0.000000171 -0.000001091 -0.000000922 48 1 -0.000000376 0.000003158 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000029 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= 1.36D-12 DEPred=-1.24D-11 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.27294807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47224 0.52776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 0.00000 2.07768 A47 2.20502 -0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 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-3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.163305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699198 2.560515 2 9 0 -3.564200 -1.141130 1.726121 3 9 0 -6.997826 -1.095858 -1.446821 4 8 0 -0.865135 0.299096 -1.248623 5 7 0 -2.138678 2.031014 0.744893 6 7 0 1.551830 -1.018686 0.226081 7 7 0 -1.836898 2.740393 -0.362838 8 7 0 -3.519349 3.728121 0.763284 9 7 0 8.662026 0.908797 -1.677661 10 6 0 -1.555350 -0.206458 -0.134780 11 6 0 -0.883256 -1.559376 0.254233 12 6 0 -1.436219 0.798079 1.034075 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800262 -2.502915 -0.946764 15 6 0 0.480488 -1.380399 0.864384 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507677 -0.230950 -1.770222 18 6 0 2.651606 -0.963628 1.052160 19 6 0 -5.296487 -1.126412 0.164186 20 6 0 -4.838471 -0.441996 -2.116403 21 6 0 -3.143243 2.630369 1.400111 22 6 0 2.402606 -1.301818 2.359317 23 6 0 -5.711751 -0.886720 -1.136785 24 6 0 3.948690 -0.565169 0.487654 25 6 0 -2.694753 3.745797 -0.308735 26 6 0 5.110009 -0.509844 1.272882 27 6 0 4.036712 -0.229509 -0.871118 28 6 0 6.322524 -0.131819 0.722073 29 6 0 5.244353 0.150003 -1.433810 30 6 0 6.396691 0.200986 -0.638266 31 6 0 7.645460 0.591197 -1.211230 32 1 0 -1.524015 -2.012515 1.016878 33 1 0 -0.379403 1.029943 1.189488 34 1 0 -1.852702 0.390285 1.955061 35 1 0 -0.145846 -2.084466 -1.712886 36 1 0 -1.791230 -2.664035 -1.378793 37 1 0 -0.399246 -3.470731 -0.634979 38 1 0 -1.068406 1.252696 -1.303742 39 1 0 -2.801786 0.108812 -2.519679 40 1 0 -5.983363 -1.475463 0.925904 41 1 0 -5.196849 -0.267908 -3.124661 42 1 0 -3.555723 2.243198 2.321502 43 1 0 3.085090 -1.341510 3.196205 44 1 0 -2.716500 4.514509 -1.069127 45 1 0 5.073565 -0.764691 2.326779 46 1 0 3.139892 -0.270782 -1.478737 47 1 0 7.214256 -0.092842 1.338408 48 1 0 5.301318 0.407673 -2.486063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595129 4.267119 6.292463 0.000000 5 N 5.055917 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712128 3.122982 4.815567 7 N 5.912204 4.734295 6.521275 2.772881 1.349577 8 N 7.136058 4.963736 6.344694 4.780255 2.187867 9 N 9.345861 12.855681 15.789328 9.556285 11.125796 10 C 3.848767 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653925 2.961041 6.377563 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078986 6.374925 2.818969 5.020913 15 C 1.746932 4.142383 7.832484 3.015991 4.302563 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968648 4.388113 5.657660 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937869 3.808897 6.070223 4.200048 1.340778 22 C 1.710430 6.002460 10.143827 5.124284 5.859812 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636036 11.128793 5.189847 6.622869 25 C 7.053728 5.364573 6.576725 4.013807 2.088021 26 C 4.698072 8.708953 12.423360 6.535650 7.699234 27 C 4.973002 8.083969 11.083457 4.944697 6.771772 28 C 6.072588 9.988701 13.530160 7.465372 8.733288 29 C 6.289889 9.446840 12.305417 6.114112 7.924273 30 C 6.761257 10.325258 13.481419 7.288091 8.838250 31 C 8.185532 11.716888 14.742031 8.515688 10.081113 32 H 2.767225 2.329097 6.072288 3.303053 4.099014 33 H 3.256711 3.891589 7.434560 2.591227 2.072404 34 H 3.393046 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939817 6.928042 2.532643 5.191265 36 H 4.786748 3.886278 5.438055 3.107207 5.164711 37 H 3.830537 4.584623 7.059771 3.847753 5.932864 38 H 5.192021 4.597767 6.379201 0.976581 2.438886 39 H 6.457623 4.491152 4.495443 2.324308 3.846037 40 H 6.933700 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843723 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168660 6.683608 44 H 7.988073 6.365395 7.067434 4.607546 3.129264 45 H 4.428416 8.666803 12.651807 7.013080 7.895238 46 H 4.905286 7.481542 10.171288 4.051907 6.173014 47 H 6.770905 10.836251 14.517122 8.492520 9.609392 48 H 7.114108 9.936735 12.434210 6.290325 8.272114 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966895 2.252643 0.000000 9 N 7.608831 10.738291 12.739415 0.000000 10 C 3.231795 2.969042 4.488288 10.393220 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589140 2.425797 3.605261 10.456592 1.545803 13 C 4.669997 3.409158 4.386775 11.831893 1.533403 14 C 3.018416 5.376603 7.010243 10.085081 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296380 4.661409 12.930998 2.574527 17 C 5.495849 3.687968 4.700323 12.223308 2.546930 18 C 1.376571 5.989045 7.757361 6.861708 4.436283 19 C 6.849443 5.215237 5.204194 14.225841 3.864169 20 C 6.830501 4.712964 5.236655 13.574997 3.842030 21 C 6.061159 2.196960 1.323656 12.320749 3.595119 22 C 2.314018 6.459333 7.932034 7.769450 4.804763 23 C 7.391510 5.363714 5.451022 14.495581 4.329254 24 C 2.453373 6.717373 8.618580 5.392281 5.550725 25 C 6.404669 1.322755 1.352588 11.785540 4.116895 26 C 3.743709 7.842139 9.627350 4.830638 6.819132 27 C 2.828654 6.601360 8.684939 4.831126 5.640379 28 C 4.877712 8.717959 10.571817 3.509255 7.924687 29 C 4.213763 7.615853 9.717645 3.509376 6.931847 30 C 5.070244 8.620698 10.617574 2.590961 7.978375 31 C 6.464512 9.759811 11.764011 1.162684 9.297843 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975684 2.731235 4.161860 9.485918 2.159913 34 H 4.070062 3.300896 3.916529 11.136652 2.193617 35 H 2.788832 5.287868 7.162270 9.302659 2.829140 36 H 4.056950 5.499281 6.959493 11.051018 2.764578 37 H 3.249715 6.381141 7.969546 10.118009 3.498893 38 H 3.790140 1.920709 4.050611 9.743684 1.932024 39 H 5.269195 3.536692 4.938840 11.522497 2.709380 40 H 7.581393 6.052064 5.759783 15.064881 4.726809 41 H 7.572040 5.288365 5.822230 13.983806 4.712078 42 H 6.412314 3.226026 2.152757 12.924678 4.004451 43 H 3.358086 7.318107 8.674035 7.740844 5.823872 44 H 7.107211 2.102387 2.149581 11.951666 4.950636 45 H 4.108536 8.202082 9.821815 5.631443 7.093194 46 H 2.446979 5.922908 8.084762 5.650215 4.884225 47 H 5.844444 9.635603 11.407928 3.492276 8.893209 48 H 4.842405 7.804088 9.969343 3.492706 7.274585 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570815 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526271 24 C 4.938687 5.581601 7.045895 5.325876 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679880 8.326096 6.620458 4.728341 27 C 5.219295 5.885462 7.081120 5.345129 4.121073 28 C 7.360710 7.820496 9.434411 7.690331 5.975667 29 C 6.581721 7.151259 8.351122 6.619105 5.506200 30 C 7.542748 8.031670 9.450549 7.694308 6.305569 31 C 8.916924 9.357408 10.751286 8.998538 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387466 5.616462 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818403 8.580531 6.945455 4.859429 46 H 4.566112 5.328929 6.253259 4.559630 3.714014 47 H 8.300352 8.701556 10.409958 8.675422 6.872127 48 H 7.044676 7.611715 8.613046 6.933270 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758262 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286137 6.827749 4.503041 4.967806 22 C 6.654632 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797891 1.469647 9.267843 9.165723 25 C 4.878312 4.314083 7.253570 5.543564 5.039921 26 C 9.117102 9.143456 2.509658 10.483536 10.510191 27 C 8.136398 7.597775 2.481219 9.433180 8.964639 28 C 10.316847 10.141707 3.778426 11.674840 11.520459 29 C 9.457589 8.766774 3.760659 10.737417 10.123227 30 C 10.474940 9.978196 4.270776 11.795606 11.350206 31 C 11.821727 11.197359 5.699034 13.127678 12.559273 32 H 2.736694 3.857048 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891523 4.123422 4.789269 4.167404 5.117063 35 H 4.547006 3.839364 4.089926 5.565102 4.988111 36 H 3.345347 3.003216 5.342257 4.126971 3.842811 37 H 4.526215 4.631123 4.294148 5.487938 5.574456 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101119 4.363318 5.343286 43 H 7.573203 8.328464 2.219827 8.915730 9.582053 44 H 5.764072 4.861777 7.957789 6.324348 5.492402 45 H 9.227925 9.524075 2.744105 10.599322 10.867127 46 H 7.388434 6.654076 2.669063 8.637349 8.005636 47 H 11.240178 11.164341 4.653813 12.608162 12.542960 48 H 9.807936 8.861076 4.628224 11.031351 10.182038 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040138 8.845215 0.000000 24 C 7.831957 2.536957 9.801343 0.000000 25 C 2.089372 7.653756 5.590005 7.959523 0.000000 26 C 8.831382 3.022846 11.093198 1.402964 9.029192 27 C 8.055379 3.775693 9.774202 1.402382 7.837854 28 C 9.883834 4.406272 12.200370 2.424425 9.869639 29 C 9.194297 4.956927 11.009052 2.425332 8.787772 30 C 10.053220 5.215040 12.167416 2.801321 9.763639 31 C 11.285984 6.619655 13.438931 4.229598 10.848318 32 H 4.932052 4.210176 4.841778 5.685542 6.023789 33 H 3.200709 3.813815 6.125282 4.665763 3.870579 34 H 2.644134 4.597203 5.107105 6.059895 4.134403 35 H 6.395686 4.867236 5.722393 4.890385 6.516175 36 H 6.130331 5.780775 4.311369 6.390270 6.561046 37 H 6.992463 4.639005 5.928881 5.348565 7.579846 38 H 3.676106 5.656099 5.115235 5.628941 3.138567 39 H 4.673285 7.271875 3.372147 7.420729 4.257628 40 H 5.014879 8.509365 2.162193 9.983305 6.292921 41 H 5.752466 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933271 5.138540 8.219863 3.149161 43 H 7.602231 1.080621 9.816621 2.946992 8.460017 44 H 3.135160 8.472847 6.176518 8.523582 1.081474 45 H 8.938740 2.724626 11.328469 2.165072 9.361474 46 H 7.495480 4.041940 8.879634 2.146511 7.179478 47 H 10.709690 5.065161 13.184782 3.407462 10.753450 48 H 9.557894 5.899373 11.170662 3.408667 8.934259 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701890 5.033327 6.817917 6.267585 7.067058 34 H 7.053719 6.561755 8.284152 7.868315 8.649489 35 H 6.246460 4.652229 7.182039 5.841659 7.013052 36 H 7.700586 6.336368 8.755500 7.577682 8.706250 37 H 6.539013 5.499001 7.627066 6.752633 7.724395 38 H 6.922308 5.333509 7.787596 6.409662 7.568132 39 H 8.795610 7.042533 9.686067 8.119185 9.389366 40 H 11.140724 10.255905 12.380702 11.587579 12.590586 41 H 11.208400 9.504660 12.145445 10.585476 11.866431 42 H 9.152801 8.599544 10.284875 9.794140 10.582127 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590797 8.255349 10.319919 9.086093 10.091699 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387751 3.255224 0.000000 34 H 10.014032 2.600321 1.779291 0.000000 35 H 8.253199 3.058780 4.263551 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521862 1.776177 37 H 9.030428 2.473890 4.856454 4.871169 1.774211 38 H 8.739427 4.031682 2.596255 3.461022 3.486425 39 H 10.539909 4.317402 4.524858 4.582934 3.537711 40 H 13.949309 4.492492 6.144177 4.647853 6.435114 41 H 13.012462 5.803939 6.595762 6.117198 5.550281 42 H 11.860683 4.892952 3.583637 2.543196 6.828779 43 H 6.630069 5.142330 4.653323 5.377857 5.923691 44 H 11.080739 6.955248 4.765035 5.186626 7.111199 45 H 4.579365 6.841123 5.852264 7.031736 6.730747 46 H 4.595074 5.568999 4.603992 6.095406 3.760366 47 H 2.674790 8.952424 7.677661 9.100736 8.212677 48 H 2.674674 8.044443 6.794666 8.420445 6.039881 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394259 7.166109 4.506688 5.344254 4.655059 43 H 6.816024 5.599300 6.650635 8.332471 9.349281 44 H 7.244550 8.325996 3.662060 4.639131 7.108608 45 H 8.028959 6.785745 7.414468 9.288289 11.167958 46 H 5.482118 4.845318 4.478993 6.044104 9.511432 47 H 9.751564 8.559779 8.797381 10.735297 13.276255 48 H 7.808052 7.138975 6.533401 8.108683 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473609 7.597081 0.000000 44 H 5.766182 4.166474 9.281404 0.000000 45 H 11.638143 9.138492 2.245585 10.004361 0.000000 46 H 8.497666 8.098961 4.796305 7.573911 4.297090 47 H 13.190343 11.064177 4.696870 11.209096 2.451697 48 H 10.539247 10.243486 6.345035 9.119168 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638847564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2457 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2621 2168. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000414 -0.000002926 -0.000001923 2 9 0.000000271 -0.000002221 -0.000000774 3 9 -0.000000224 0.000001172 -0.000000254 4 8 -0.000000204 0.000001403 0.000000581 5 7 -0.000000185 -0.000000863 0.000002754 6 7 0.000000064 -0.000000199 -0.000001207 7 7 -0.000000263 0.000000101 0.000003690 8 7 -0.000000284 -0.000001058 0.000004954 9 7 -0.000000344 0.000002448 0.000000035 10 6 -0.000000121 0.000000015 0.000000119 11 6 0.000000099 -0.000000356 -0.000001537 12 6 0.000000045 -0.000001200 0.000001210 13 6 -0.000000169 0.000000295 -0.000000070 14 6 0.000000024 0.000001011 -0.000002653 15 6 0.000000256 -0.000000960 -0.000001589 16 6 0.000000278 -0.000000737 -0.000000531 17 6 -0.000000083 0.000001757 0.000000519 18 6 0.000000176 -0.000001038 -0.000001427 19 6 0.000000134 -0.000000563 -0.000000392 20 6 -0.000000206 0.000002119 0.000000170 21 6 0.000000301 -0.000002119 0.000003487 22 6 0.000000407 -0.000002579 -0.000001680 23 6 -0.000000092 0.000000913 -0.000000143 24 6 0.000000068 -0.000000320 -0.000001134 25 6 -0.000000189 0.000000236 0.000004565 26 6 0.000000137 -0.000001183 -0.000001127 27 6 -0.000000085 0.000001246 -0.000000659 28 6 0.000000140 -0.000000472 -0.000000787 29 6 -0.000000334 0.000001955 -0.000000420 30 6 -0.000000219 0.000001103 -0.000000514 31 6 0.000000048 0.000001926 -0.000000317 32 1 0.000000287 -0.000001286 -0.000002017 33 1 0.000000064 -0.000001420 0.000001342 34 1 0.000000261 -0.000002361 0.000000758 35 1 -0.000000095 0.000001926 -0.000002261 36 1 0.000000006 0.000001444 -0.000002705 37 1 0.000000140 0.000000673 -0.000003822 38 1 -0.000000225 0.000001373 0.000001654 39 1 -0.000000373 0.000002674 0.000000597 40 1 0.000000190 -0.000001469 -0.000000793 41 1 -0.000000418 0.000003224 0.000000464 42 1 0.000000159 -0.000002858 0.000003095 43 1 0.000000516 -0.000003492 -0.000001813 44 1 -0.000000453 0.000001066 0.000005625 45 1 0.000000366 -0.000002381 -0.000001420 46 1 -0.000000157 0.000001892 -0.000000590 47 1 0.000000213 -0.000001105 -0.000000940 48 1 -0.000000340 0.000003191 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000047 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.27D-11 DEPred=-1.16D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.85994858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38672 0.61328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.425759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699214 2.560515 2 9 0 -3.564199 -1.141116 1.726128 3 9 0 -6.997830 -1.095855 -1.446809 4 8 0 -0.865134 0.299082 -1.248630 5 7 0 -2.138668 2.031015 0.744879 6 7 0 1.551827 -1.018688 0.226084 7 7 0 -1.836888 2.740387 -0.362857 8 7 0 -3.519333 3.728128 0.763265 9 7 0 8.662014 0.908830 -1.677653 10 6 0 -1.555348 -0.206463 -0.134783 11 6 0 -0.883258 -1.559381 0.254237 12 6 0 -1.436212 0.798080 1.034066 13 6 0 -3.029948 -0.451160 -0.476840 14 6 0 -0.800266 -2.502925 -0.946757 15 6 0 0.480486 -1.380405 0.864387 16 6 0 -3.962136 -0.902159 0.458149 17 6 0 -3.507678 -0.230960 -1.770222 18 6 0 2.651604 -0.963635 1.052163 19 6 0 -5.296488 -1.126403 0.164196 20 6 0 -4.838473 -0.442004 -2.116399 21 6 0 -3.143228 2.630378 1.400097 22 6 0 2.402605 -1.301833 2.359318 23 6 0 -5.711754 -0.886718 -1.136777 24 6 0 3.948687 -0.565170 0.487657 25 6 0 -2.694740 3.745795 -0.308756 26 6 0 5.110013 -0.509878 1.272877 27 6 0 4.036699 -0.229470 -0.871105 28 6 0 6.322526 -0.131845 0.722069 29 6 0 5.244338 0.150051 -1.433796 30 6 0 6.396684 0.201002 -0.638260 31 6 0 7.645450 0.591223 -1.211223 32 1 0 -1.524018 -2.012515 1.016883 33 1 0 -0.379394 1.029941 1.189476 34 1 0 -1.852694 0.390292 1.955056 35 1 0 -0.145849 -2.084482 -1.712880 36 1 0 -1.791235 -2.664045 -1.378786 37 1 0 -0.399254 -3.470742 -0.634967 38 1 0 -1.068402 1.252683 -1.303754 39 1 0 -2.801788 0.108795 -2.519682 40 1 0 -5.983364 -1.475447 0.925917 41 1 0 -5.196852 -0.267921 -3.124657 42 1 0 -3.555706 2.243214 2.321492 43 1 0 3.085091 -1.341527 3.196206 44 1 0 -2.716487 4.514502 -1.069153 45 1 0 5.073576 -0.764759 2.326766 46 1 0 3.139874 -0.270718 -1.478717 47 1 0 7.214264 -0.092894 1.338398 48 1 0 5.301296 0.407753 -2.486041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595136 4.267119 6.292462 0.000000 5 N 5.055929 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332807 8.712127 3.122980 4.815557 7 N 5.912216 4.734292 6.521275 2.772881 1.349577 8 N 7.136070 4.963734 6.344697 4.780256 2.187867 9 N 9.345861 12.855671 15.789324 9.556275 11.125767 10 C 3.848773 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653936 2.961040 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918408 4.078990 6.374927 2.818968 5.020913 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222133 1.350269 3.589125 3.734635 3.465655 17 C 6.248920 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254753 9.968647 4.388115 5.657655 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395838 4.108229 2.353443 4.133963 4.646686 21 C 5.937880 3.808895 6.070226 4.200049 1.340778 22 C 1.710430 6.002459 10.143827 5.124289 5.859817 23 C 7.489976 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636031 11.128792 5.189845 6.622857 25 C 7.053741 5.364570 6.576726 4.013807 2.088021 26 C 4.698073 8.708952 12.423362 6.535656 7.699240 27 C 4.973001 8.083957 11.083451 4.944680 6.771732 28 C 6.072589 9.988698 13.530160 7.465375 8.733286 29 C 6.289888 9.446827 12.305411 6.114094 7.924231 30 C 6.761257 10.325250 13.481416 7.288084 8.838227 31 C 8.185533 11.716879 14.742028 8.515679 10.081086 32 H 2.767223 2.329099 6.072286 3.303053 4.099015 33 H 3.256725 3.891589 7.434561 2.591227 2.072404 34 H 3.393055 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939820 6.928046 2.532642 5.191264 36 H 4.786743 3.886283 5.438058 3.107205 5.164712 37 H 3.830527 4.584626 7.059772 3.847752 5.932864 38 H 5.192031 4.597766 6.379201 0.976581 2.438887 39 H 6.457626 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351585 5.192123 2.596954 4.754445 5.441591 42 H 5.843733 3.436309 6.098990 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168666 6.683614 44 H 7.988087 6.365393 7.067434 4.607546 3.129264 45 H 4.428417 8.666808 12.651812 7.013095 7.895264 46 H 4.905284 7.481525 10.171279 4.051876 6.172954 47 H 6.770906 10.836252 14.517125 8.492528 9.609401 48 H 7.114107 9.936718 12.434201 6.290299 8.272055 6 7 8 9 10 6 N 0.000000 7 N 5.095183 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608830 10.738260 12.739376 0.000000 10 C 3.231791 2.969041 4.488288 10.393210 0.000000 11 C 2.494550 4.447271 5.930071 10.046714 1.559945 12 C 3.589130 2.425797 3.605261 10.456569 1.545803 13 C 4.669995 3.409158 4.386776 11.831884 1.533403 14 C 3.018420 5.376602 7.010244 10.085089 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520074 4.296379 4.661408 12.930989 2.574527 17 C 5.495848 3.687969 4.700326 12.223301 2.546930 18 C 1.376571 5.989042 7.757355 6.861708 4.436282 19 C 6.849441 5.215235 5.204194 14.225834 3.864169 20 C 6.830500 4.712964 5.236659 13.574992 3.842030 21 C 6.061149 2.196960 1.323656 12.320714 3.595120 22 C 2.314018 6.459341 7.932039 7.769450 4.804766 23 C 7.391509 5.363714 5.451025 14.495576 4.329254 24 C 2.453372 6.717362 8.618566 5.392281 5.550721 25 C 6.404661 1.322755 1.352588 11.785504 4.116895 26 C 3.743709 7.842148 9.627357 4.830638 6.819136 27 C 2.828653 6.601317 8.684892 4.831126 5.640363 28 C 4.877711 8.717960 10.571815 3.509255 7.924688 29 C 4.213762 7.615807 9.717594 3.509376 6.931830 30 C 5.070244 8.620674 10.617545 2.590961 7.978366 31 C 6.464511 9.759783 11.763976 1.162684 9.297834 32 H 3.327744 4.958996 6.082810 10.933893 2.142228 33 H 2.975671 2.731236 4.161860 9.485892 2.159913 34 H 4.070052 3.300896 3.916529 11.136630 2.193617 35 H 2.788836 5.287867 7.162270 9.302667 2.829140 36 H 4.056953 5.499279 6.959495 11.051025 2.764578 37 H 3.249722 6.381141 7.969546 10.118024 3.498893 38 H 3.790136 1.920709 4.050612 9.743666 1.932024 39 H 5.269194 3.536694 4.938844 11.522491 2.709380 40 H 7.581391 6.052062 5.759783 15.064874 4.726809 41 H 7.572040 5.288366 5.822235 13.983802 4.712078 42 H 6.412303 3.226026 2.152757 12.924644 4.004452 43 H 3.358086 7.318116 8.674042 7.740844 5.823876 44 H 7.107203 2.102387 2.149581 11.951628 4.950636 45 H 4.108536 8.202112 9.821846 5.631443 7.093205 46 H 2.446978 5.922842 8.084694 5.650216 4.884199 47 H 5.844444 9.635616 11.407939 3.492276 8.893214 48 H 4.842404 7.804023 9.969271 3.492706 7.274562 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570814 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571919 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581590 7.045892 5.325879 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679884 8.326099 6.620454 4.728341 27 C 5.219294 5.885430 7.081108 5.345143 4.121073 28 C 7.360710 7.820494 9.434411 7.690330 5.975667 29 C 6.581720 7.151226 8.351109 6.619119 5.506199 30 C 7.542748 8.031652 9.450542 7.694315 6.305568 31 C 8.916923 9.357387 10.751279 8.998545 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647089 4.943981 40 H 5.144830 5.084999 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616459 43 H 4.944738 5.449306 7.188721 5.797325 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818422 8.580540 6.945445 4.859430 46 H 4.566111 5.328881 6.253240 4.559653 3.714012 47 H 8.300352 8.701562 10.409962 8.675418 6.872128 48 H 7.044675 7.611671 8.613028 6.933290 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286140 6.827743 4.503042 4.967809 22 C 6.654631 7.289123 1.372965 8.007832 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797890 1.469647 9.267840 9.165722 25 C 4.878310 4.314085 7.253566 5.543563 5.039923 26 C 9.117103 9.143460 2.509659 10.483537 10.510194 27 C 8.136387 7.597766 2.481218 9.433171 8.964631 28 C 10.316846 10.141709 3.778426 11.674839 11.520460 29 C 9.457577 8.766763 3.760659 10.737408 10.123219 30 C 10.474933 9.978192 4.270776 11.795601 11.350202 31 C 11.821719 11.197354 5.699034 13.127672 12.559269 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891523 4.123423 4.789262 4.167405 5.117064 35 H 4.547010 3.839365 4.089927 5.565106 4.988114 36 H 3.345352 3.003215 5.342258 4.126976 3.842811 37 H 4.526218 4.631122 4.294150 5.487940 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781836 7.101111 4.363320 5.343291 43 H 7.573203 8.328467 2.219827 8.915729 9.582055 44 H 5.764070 4.861778 7.957787 6.324347 5.492403 45 H 9.227931 9.524084 2.744106 10.599327 10.867135 46 H 7.388417 6.654059 2.669062 8.637335 8.005623 47 H 11.240180 11.164346 4.653814 12.608164 12.542965 48 H 9.807920 8.861060 4.628224 11.031338 10.182026 21 22 23 24 25 21 C 0.000000 22 C 6.865759 0.000000 23 C 5.040141 8.845215 0.000000 24 C 7.831943 2.536958 9.801341 0.000000 25 C 2.089372 7.653763 5.590006 7.959510 0.000000 26 C 8.831386 3.022847 11.093200 1.402964 9.029202 27 C 8.055336 3.775693 9.774195 1.402382 7.837808 28 C 9.883830 4.406272 12.200370 2.424425 9.869639 29 C 9.194250 4.956927 11.009044 2.425332 8.787721 30 C 10.053192 5.215040 12.167412 2.801321 9.763611 31 C 11.285952 6.619656 13.438926 4.229598 10.848285 32 H 4.932053 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813820 6.125283 4.665749 3.870579 34 H 2.644134 4.597204 5.107106 6.059883 4.134403 35 H 6.395687 4.867233 5.722397 4.890388 6.516175 36 H 6.130333 5.780773 4.311371 6.390273 6.561046 37 H 6.992463 4.639001 5.928882 5.348571 7.579846 38 H 3.676106 5.656107 5.115235 5.628936 3.138567 39 H 4.673289 7.271878 3.372147 7.420729 4.257631 40 H 5.014880 8.509363 2.162193 9.983301 6.292919 41 H 5.752470 9.428399 2.144692 9.837584 5.504524 42 H 1.081204 6.933272 5.138544 8.219847 3.149161 43 H 7.602235 1.080621 9.816621 2.946992 8.460026 44 H 3.135160 8.472855 6.176518 8.523571 1.081474 45 H 8.938766 2.724627 11.328475 2.165072 9.361507 46 H 7.495418 4.041940 8.879622 2.146510 7.179408 47 H 10.709699 5.065162 13.184785 3.407462 10.753464 48 H 9.557830 5.899373 11.170651 3.408667 8.934186 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074162 7.516194 8.389080 33 H 5.701894 5.033288 6.817914 6.267546 7.067035 34 H 7.053720 6.561725 8.284148 7.868284 8.649471 35 H 6.246456 4.652243 7.182037 5.841673 7.013058 36 H 7.700583 6.336380 8.755498 7.577694 8.706255 37 H 6.539007 5.499026 7.627064 6.752658 7.724408 38 H 6.922317 5.333481 7.787599 6.409633 7.568119 39 H 8.795615 7.042523 9.686070 8.119174 9.389362 40 H 11.140724 10.255896 12.380701 11.587570 12.590580 41 H 11.208404 9.504654 12.145448 10.585470 11.866429 42 H 9.152803 8.599503 10.284869 9.794095 10.582099 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590808 8.255302 10.319921 9.086041 10.091671 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387726 3.255226 0.000000 34 H 10.014011 2.600323 1.779291 0.000000 35 H 8.253205 3.058780 4.263548 4.742529 0.000000 36 H 9.983780 2.497023 4.715378 4.521863 1.776177 37 H 9.030442 2.473889 4.856453 4.871169 1.774211 38 H 8.739411 4.031682 2.596255 3.461022 3.486424 39 H 10.539904 4.317399 4.524859 4.582935 3.537711 40 H 13.949303 4.492491 6.144177 4.647854 6.435118 41 H 13.012459 5.803936 6.595763 6.117199 5.550283 42 H 11.860651 4.892953 3.583636 2.543196 6.828780 43 H 6.630070 5.142330 4.653330 5.377858 5.923688 44 H 11.080706 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852288 7.031751 6.730737 46 H 4.595074 5.569000 4.603935 6.095364 3.760392 47 H 2.674790 8.952424 7.677668 9.100739 8.212672 48 H 2.674674 8.044445 6.794615 8.420405 6.039901 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705039 2.406571 0.000000 40 H 4.929337 6.131871 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344258 4.655061 43 H 6.816022 5.599294 6.650644 8.332474 9.349279 44 H 7.244549 8.325995 3.662060 4.639134 7.108606 45 H 8.028950 6.785726 7.414489 9.288300 11.167962 46 H 5.482138 4.845357 4.478945 6.044086 9.511420 47 H 9.751559 8.559771 8.797392 10.735303 13.276256 48 H 7.808070 7.139010 6.533358 8.108667 11.938654 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473610 7.597083 0.000000 44 H 5.766184 4.166474 9.281415 0.000000 45 H 11.638152 9.138515 2.245587 10.004397 0.000000 46 H 8.497654 8.098903 4.796304 7.573839 4.297090 47 H 13.190348 11.064182 4.696872 11.209113 2.451697 48 H 10.539236 10.243426 6.345035 9.119090 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642307602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000449 -0.000002901 -0.000001943 2 9 0.000000317 -0.000002242 -0.000000687 3 9 -0.000000062 0.000001197 -0.000000212 4 8 -0.000000160 0.000001332 0.000000543 5 7 -0.000000036 -0.000001058 0.000002757 6 7 0.000000108 -0.000000205 -0.000001283 7 7 -0.000000147 0.000000362 0.000003308 8 7 -0.000000098 -0.000001214 0.000004882 9 7 -0.000000278 0.000002454 0.000000008 10 6 0.000000044 0.000000049 0.000000073 11 6 0.000000149 -0.000000391 -0.000001581 12 6 0.000000125 -0.000001391 0.000001191 13 6 0.000000046 0.000000370 -0.000000000 14 6 0.000000036 0.000001018 -0.000002661 15 6 0.000000173 -0.000000964 -0.000001512 16 6 0.000000014 -0.000000832 -0.000000341 17 6 -0.000000295 0.000001794 0.000000188 18 6 0.000000206 -0.000001038 -0.000001317 19 6 0.000000051 -0.000000547 -0.000000538 20 6 -0.000000281 0.000002079 0.000000279 21 6 -0.000000149 -0.000001639 0.000003529 22 6 0.000000395 -0.000002571 -0.000001707 23 6 -0.000000094 0.000000918 -0.000000168 24 6 0.000000121 -0.000000328 -0.000001029 25 6 -0.000000318 0.000000116 0.000004851 26 6 0.000000183 -0.000001144 -0.000001157 27 6 -0.000000111 0.000001231 -0.000000693 28 6 0.000000073 -0.000000438 -0.000000874 29 6 -0.000000175 0.000001953 -0.000000406 30 6 -0.000000075 0.000001124 -0.000000513 31 6 -0.000000226 0.000001858 -0.000000205 32 1 0.000000243 -0.000001290 -0.000001986 33 1 0.000000105 -0.000001405 0.000001335 34 1 0.000000209 -0.000002390 0.000000820 35 1 -0.000000097 0.000001935 -0.000002257 36 1 -0.000000022 0.000001445 -0.000002712 37 1 0.000000131 0.000000687 -0.000003814 38 1 -0.000000280 0.000001423 0.000001719 39 1 -0.000000328 0.000002693 0.000000604 40 1 0.000000228 -0.000001465 -0.000000801 41 1 -0.000000388 0.000003227 0.000000497 42 1 0.000000166 -0.000002920 0.000003142 43 1 0.000000496 -0.000003493 -0.000001840 44 1 -0.000000426 0.000001012 0.000005651 45 1 0.000000350 -0.000002347 -0.000001441 46 1 -0.000000187 0.000001862 -0.000000621 47 1 0.000000173 -0.000001082 -0.000000945 48 1 -0.000000356 0.000003157 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000028 Search for a local minimum. Step number 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= -5.78D-11 DEPred=-1.43D-11 R= 4.05D+00 Trust test= 4.05D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.19957908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59504 0.40496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 -0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 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1.98260 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A45 2.00049 -0.00000 -0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 -0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 -0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 -0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A65 2.07247 0.00000 -0.00000 0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 -0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 -0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 -0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 0.00000 2.07377 A74 2.09896 0.00000 -0.00000 0.00000 -0.00000 2.09896 A75 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 -0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81114 0.00000 0.00000 -0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10211 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04303 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 0.00000 -0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D24 0.00519 -0.00000 -0.00000 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0.00000 0.00000 -3.06557 D43 1.13311 0.00000 -0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 -0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 -0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 -0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 -0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 -0.00000 0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 -0.00000 0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 0.00000 -0.00000 -2.01134 D52 -0.98665 0.00000 -0.00000 0.00000 -0.00000 -0.98665 D53 2.15880 0.00000 -0.00000 0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 -0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 -0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 -0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 -0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 -0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 -0.00000 0.00000 0.00000 -1.02528 D63 1.91647 -0.00000 -0.00000 0.00000 -0.00000 1.91646 D64 -1.25244 -0.00000 -0.00000 -0.00000 -0.00000 -1.25245 D65 -2.18632 -0.00000 -0.00000 0.00000 -0.00000 -2.18633 D66 0.92795 -0.00000 -0.00000 -0.00000 -0.00000 0.92795 D67 -0.12140 -0.00000 -0.00000 0.00000 -0.00000 -0.12140 D68 2.99287 -0.00000 -0.00000 -0.00000 -0.00000 2.99287 D69 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 -0.00000 0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 -0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 -0.00000 0.00000 0.00854 D75 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D76 -3.12944 -0.00000 -0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D78 0.00302 0.00000 -0.00000 0.00000 0.00000 0.00302 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 -0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 -0.00000 0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 -0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D87 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12417 -0.00000 -0.00001 0.00000 -0.00001 -3.12418 D90 0.01760 -0.00000 -0.00001 0.00000 -0.00001 0.01759 D91 0.01581 -0.00000 -0.00001 -0.00000 -0.00001 0.01580 D92 -3.12561 -0.00000 -0.00001 -0.00000 -0.00001 -3.12562 D93 -3.14146 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D105 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D106 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.049242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699208 2.560515 2 9 0 -3.564199 -1.141121 1.726125 3 9 0 -6.997829 -1.095856 -1.446813 4 8 0 -0.865134 0.299088 -1.248628 5 7 0 -2.138672 2.031015 0.744884 6 7 0 1.551828 -1.018687 0.226083 7 7 0 -1.836893 2.740389 -0.362849 8 7 0 -3.519340 3.728125 0.763273 9 7 0 8.662019 0.908816 -1.677656 10 6 0 -1.555349 -0.206461 -0.134782 11 6 0 -0.883257 -1.559379 0.254235 12 6 0 -1.436215 0.798080 1.034069 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800264 -2.502921 -0.946760 15 6 0 0.480486 -1.380402 0.864386 16 6 0 -3.962136 -0.902162 0.458147 17 6 0 -3.507678 -0.230956 -1.770222 18 6 0 2.651605 -0.963632 1.052162 19 6 0 -5.296488 -1.126406 0.164192 20 6 0 -4.838472 -0.442001 -2.116401 21 6 0 -3.143234 2.630374 1.400103 22 6 0 2.402605 -1.301827 2.359318 23 6 0 -5.711753 -0.886719 -1.136780 24 6 0 3.948688 -0.565170 0.487656 25 6 0 -2.694746 3.745796 -0.308748 26 6 0 5.110012 -0.509865 1.272879 27 6 0 4.036704 -0.229485 -0.871110 28 6 0 6.322526 -0.131835 0.722071 29 6 0 5.244344 0.150031 -1.433802 30 6 0 6.396687 0.200995 -0.638262 31 6 0 7.645454 0.591212 -1.211225 32 1 0 -1.524017 -2.012515 1.016881 33 1 0 -0.379398 1.029942 1.189480 34 1 0 -1.852696 0.390289 1.955058 35 1 0 -0.145848 -2.084476 -1.712883 36 1 0 -1.791233 -2.664040 -1.378789 37 1 0 -0.399251 -3.470737 -0.634972 38 1 0 -1.068404 1.252688 -1.303750 39 1 0 -2.801787 0.108801 -2.519681 40 1 0 -5.983363 -1.475453 0.925913 41 1 0 -5.196851 -0.267916 -3.124659 42 1 0 -3.555713 2.243207 2.321496 43 1 0 3.085090 -1.341521 3.196205 44 1 0 -2.716494 4.514504 -1.069142 45 1 0 5.073572 -0.764732 2.326771 46 1 0 3.139882 -0.270744 -1.478725 47 1 0 7.214261 -0.092874 1.338402 48 1 0 5.301306 0.407720 -2.486050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595134 4.267119 6.292463 0.000000 5 N 5.055924 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332809 8.712128 3.122981 4.815561 7 N 5.912212 4.734293 6.521274 2.772881 1.349577 8 N 7.136066 4.963734 6.344695 4.780256 2.187867 9 N 9.345861 12.855675 15.789326 9.556280 11.125779 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653931 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078989 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248919 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968647 4.388115 5.657658 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133964 4.646685 21 C 5.937875 3.808895 6.070224 4.200048 1.340778 22 C 1.710430 6.002459 10.143827 5.124287 5.859815 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636033 11.128793 5.189847 6.622862 25 C 7.053736 5.364570 6.576725 4.013807 2.088021 26 C 4.698072 8.708952 12.423362 6.535654 7.699238 27 C 4.973002 8.083962 11.083454 4.944687 6.771749 28 C 6.072588 9.988699 13.530160 7.465374 8.733288 29 C 6.289889 9.446833 12.305414 6.114102 7.924248 30 C 6.761257 10.325253 13.481418 7.288087 8.838237 31 C 8.185533 11.716882 14.742030 8.515683 10.081098 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256720 3.891589 7.434561 2.591227 2.072404 34 H 3.393051 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939819 6.928045 2.532643 5.191265 36 H 4.786745 3.886281 5.438057 3.107206 5.164712 37 H 3.830531 4.584625 7.059772 3.847753 5.932864 38 H 5.192027 4.597766 6.379201 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441590 42 H 5.843729 3.436309 6.098988 4.874894 2.130430 43 H 2.445228 6.812807 11.103298 6.168664 6.683612 44 H 7.988082 6.365393 7.067433 4.607547 3.129264 45 H 4.428417 8.666806 12.651810 7.013089 7.895254 46 H 4.905285 7.481532 10.171283 4.051889 6.172979 47 H 6.770906 10.836251 14.517124 8.492525 9.609398 48 H 7.114107 9.936725 12.434205 6.290310 8.272079 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966889 2.252643 0.000000 9 N 7.608831 10.738273 12.739393 0.000000 10 C 3.231793 2.969042 4.488288 10.393214 0.000000 11 C 2.494550 4.447271 5.930071 10.046715 1.559945 12 C 3.589134 2.425797 3.605261 10.456579 1.545803 13 C 4.669996 3.409158 4.386775 11.831888 1.533403 14 C 3.018418 5.376602 7.010244 10.085086 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520075 4.296379 4.661408 12.930993 2.574527 17 C 5.495849 3.687969 4.700325 12.223304 2.546930 18 C 1.376571 5.989044 7.757358 6.861708 4.436283 19 C 6.849442 5.215235 5.204193 14.225837 3.864169 20 C 6.830500 4.712964 5.236657 13.574994 3.842030 21 C 6.061153 2.196960 1.323656 12.320729 3.595119 22 C 2.314018 6.459338 7.932037 7.769450 4.804765 23 C 7.391510 5.363714 5.451023 14.495579 4.329254 24 C 2.453372 6.717367 8.618572 5.392281 5.550723 25 C 6.404665 1.322755 1.352588 11.785519 4.116895 26 C 3.743709 7.842145 9.627355 4.830638 6.819135 27 C 2.828654 6.601335 8.684912 4.831126 5.640370 28 C 4.877711 8.717960 10.571816 3.509255 7.924688 29 C 4.213763 7.615826 9.717615 3.509376 6.931837 30 C 5.070244 8.620685 10.617558 2.590961 7.978370 31 C 6.464512 9.759795 11.763991 1.162684 9.297838 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975676 2.731235 4.161860 9.485903 2.159913 34 H 4.070056 3.300896 3.916529 11.136638 2.193617 35 H 2.788834 5.287868 7.162270 9.302664 2.829140 36 H 4.056952 5.499280 6.959494 11.051023 2.764578 37 H 3.249719 6.381141 7.969546 10.118018 3.498893 38 H 3.790138 1.920709 4.050612 9.743674 1.932024 39 H 5.269195 3.536693 4.938843 11.522495 2.709380 40 H 7.581392 6.052062 5.759782 15.064877 4.726809 41 H 7.572040 5.288366 5.822233 13.983805 4.712078 42 H 6.412307 3.226026 2.152757 12.924658 4.004451 43 H 3.358086 7.318113 8.674040 7.740844 5.823874 44 H 7.107207 2.102387 2.149581 11.951645 4.950636 45 H 4.108536 8.202101 9.821834 5.631443 7.093201 46 H 2.446978 5.922869 8.084722 5.650216 4.884210 47 H 5.844444 9.635612 11.407935 3.492276 8.893212 48 H 4.842405 7.804050 9.969301 3.492706 7.274571 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431820 22 C 3.910831 4.571918 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581594 7.045893 5.325878 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142984 26 C 6.169148 6.679883 8.326098 6.620456 4.728341 27 C 5.219295 5.885443 7.081113 5.345138 4.121073 28 C 7.360710 7.820495 9.434411 7.690331 5.975667 29 C 6.581721 7.151239 8.351115 6.619113 5.506200 30 C 7.542748 8.031659 9.450545 7.694312 6.305569 31 C 8.916924 9.357396 10.751282 8.998542 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746069 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144830 5.084999 3.426304 5.605989 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920042 6.387466 5.616460 43 H 4.944738 5.449305 7.188721 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818415 8.580536 6.945449 4.859429 46 H 4.566111 5.328900 6.253248 4.559644 3.714013 47 H 8.300352 8.701560 10.409961 8.675420 6.872128 48 H 7.044675 7.611688 8.613035 6.933282 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286139 6.827745 4.503041 4.967808 22 C 6.654631 7.289123 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797891 1.469647 9.267842 9.165722 25 C 4.878310 4.314084 7.253568 5.543563 5.039922 26 C 9.117102 9.143458 2.509658 10.483537 10.510193 27 C 8.136391 7.597770 2.481218 9.433175 8.964635 28 C 10.316847 10.141708 3.778426 11.674839 11.520460 29 C 9.457582 8.766768 3.760659 10.737412 10.123223 30 C 10.474936 9.978194 4.270776 11.795603 11.350204 31 C 11.821722 11.197357 5.699034 13.127675 12.559271 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630451 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167405 5.117063 35 H 4.547009 3.839365 4.089927 5.565105 4.988113 36 H 3.345350 3.003215 5.342258 4.126975 3.842811 37 H 4.526217 4.631122 4.294149 5.487939 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781835 7.101114 4.363319 5.343289 43 H 7.573203 8.328466 2.219827 8.915729 9.582054 44 H 5.764070 4.861778 7.957789 6.324347 5.492403 45 H 9.227928 9.524081 2.744105 10.599325 10.867132 46 H 7.388424 6.654066 2.669063 8.637341 8.005629 47 H 11.240180 11.164344 4.653814 12.608163 12.542963 48 H 9.807927 8.861067 4.628224 11.031344 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040139 8.845215 0.000000 24 C 7.831949 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959516 0.000000 26 C 8.831385 3.022847 11.093199 1.402964 9.029199 27 C 8.055354 3.775693 9.774198 1.402382 7.837827 28 C 9.883832 4.406272 12.200370 2.424425 9.869640 29 C 9.194269 4.956927 11.009048 2.425332 8.787743 30 C 10.053204 5.215040 12.167414 2.801321 9.763623 31 C 11.285965 6.619655 13.438929 4.229598 10.848299 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200709 3.813818 6.125282 4.665755 3.870579 34 H 2.644134 4.597203 5.107105 6.059887 4.134403 35 H 6.395687 4.867234 5.722396 4.890387 6.516175 36 H 6.130332 5.780774 4.311370 6.390271 6.561046 37 H 6.992463 4.639002 5.928882 5.348569 7.579846 38 H 3.676106 5.656104 5.115235 5.628939 3.138567 39 H 4.673288 7.271877 3.372147 7.420729 4.257630 40 H 5.014879 8.509364 2.162193 9.983302 6.292919 41 H 5.752469 9.428399 2.144692 9.837584 5.504523 42 H 1.081204 6.933272 5.138542 8.219853 3.149161 43 H 7.602234 1.080621 9.816621 2.946992 8.460023 44 H 3.135160 8.472852 6.176517 8.523577 1.081474 45 H 8.938756 2.724627 11.328473 2.165072 9.361494 46 H 7.495444 4.041940 8.879627 2.146510 7.179437 47 H 10.709696 5.065162 13.184784 3.407462 10.753460 48 H 9.557856 5.899373 11.170656 3.408667 8.934217 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074162 7.516193 8.389080 33 H 5.701893 5.033304 6.817916 6.267561 7.067044 34 H 7.053719 6.561737 8.284149 7.868296 8.649478 35 H 6.246458 4.652238 7.182038 5.841668 7.013056 36 H 7.700584 6.336375 8.755499 7.577689 8.706253 37 H 6.539009 5.499016 7.627065 6.752649 7.724403 38 H 6.922314 5.333493 7.787599 6.409646 7.568125 39 H 8.795614 7.042527 9.686070 8.119179 9.389364 40 H 11.140723 10.255900 12.380701 11.587574 12.590582 41 H 11.208403 9.504657 12.145447 10.585473 11.866430 42 H 9.152802 8.599520 10.284871 9.794113 10.582110 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590805 8.255322 10.319922 9.086063 10.091684 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387736 3.255225 0.000000 34 H 10.014019 2.600322 1.779291 0.000000 35 H 8.253203 3.058780 4.263549 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030436 2.473889 4.856453 4.871169 1.774211 38 H 8.739418 4.031682 2.596255 3.461022 3.486425 39 H 10.539906 4.317400 4.524859 4.582935 3.537711 40 H 13.949306 4.492492 6.144177 4.647854 6.435117 41 H 13.012461 5.803937 6.595763 6.117199 5.550282 42 H 11.860664 4.892952 3.583636 2.543196 6.828779 43 H 6.630069 5.142330 4.653328 5.377857 5.923689 44 H 11.080721 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852278 7.031745 6.730741 46 H 4.595075 5.569000 4.603958 6.095381 3.760382 47 H 2.674790 8.952424 7.677665 9.100737 8.212674 48 H 2.674674 8.044444 6.794635 8.420421 6.039893 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406571 0.000000 40 H 4.929335 6.131870 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344257 4.655059 43 H 6.816023 5.599296 6.650641 8.332473 9.349279 44 H 7.244549 8.325996 3.662061 4.639134 7.108606 45 H 8.028954 6.785734 7.414481 9.288296 11.167961 46 H 5.482130 4.845342 4.478965 6.044094 9.511425 47 H 9.751561 8.559774 8.797388 10.735301 13.276255 48 H 7.808063 7.138996 6.533376 8.108674 11.938659 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473610 7.597082 0.000000 44 H 5.766183 4.166474 9.281411 0.000000 45 H 11.638148 9.138505 2.245586 10.004383 0.000000 46 H 8.497659 8.098927 4.796304 7.573869 4.297090 47 H 13.190347 11.064180 4.696871 11.209107 2.451697 48 H 10.539241 10.243451 6.345035 9.119123 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640791725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2841 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000443 -0.000002910 -0.000001947 2 9 0.000000298 -0.000002228 -0.000000723 3 9 -0.000000119 0.000001190 -0.000000227 4 8 -0.000000188 0.000001357 0.000000559 5 7 -0.000000043 -0.000001013 0.000002729 6 7 0.000000073 -0.000000164 -0.000001270 7 7 -0.000000238 0.000000284 0.000003482 8 7 -0.000000149 -0.000001125 0.000004873 9 7 -0.000000245 0.000002472 -0.000000004 10 6 -0.000000011 0.000000032 0.000000094 11 6 0.000000132 -0.000000365 -0.000001568 12 6 0.000000086 -0.000001315 0.000001214 13 6 -0.000000026 0.000000331 -0.000000018 14 6 0.000000036 0.000001018 -0.000002657 15 6 0.000000197 -0.000000994 -0.000001534 16 6 0.000000108 -0.000000804 -0.000000406 17 6 -0.000000223 0.000001782 0.000000301 18 6 0.000000196 -0.000001075 -0.000001341 19 6 0.000000084 -0.000000549 -0.000000488 20 6 -0.000000252 0.000002093 0.000000238 21 6 0.000000014 -0.000001822 0.000003528 22 6 0.000000386 -0.000002571 -0.000001683 23 6 -0.000000099 0.000000914 -0.000000157 24 6 0.000000103 -0.000000325 -0.000001057 25 6 -0.000000262 0.000000150 0.000004733 26 6 0.000000237 -0.000001150 -0.000001142 27 6 -0.000000084 0.000001252 -0.000000719 28 6 0.000000113 -0.000000415 -0.000000983 29 6 -0.000000104 0.000001970 -0.000000354 30 6 -0.000000037 0.000001142 -0.000000527 31 6 -0.000000405 0.000001794 -0.000000127 32 1 0.000000259 -0.000001284 -0.000001996 33 1 0.000000085 -0.000001408 0.000001338 34 1 0.000000229 -0.000002379 0.000000801 35 1 -0.000000096 0.000001931 -0.000002261 36 1 -0.000000014 0.000001444 -0.000002710 37 1 0.000000136 0.000000680 -0.000003818 38 1 -0.000000254 0.000001405 0.000001681 39 1 -0.000000341 0.000002686 0.000000600 40 1 0.000000214 -0.000001465 -0.000000797 41 1 -0.000000397 0.000003225 0.000000484 42 1 0.000000157 -0.000002910 0.000003150 43 1 0.000000506 -0.000003487 -0.000001833 44 1 -0.000000438 0.000001034 0.000005639 45 1 0.000000346 -0.000002372 -0.000001431 46 1 -0.000000195 0.000001878 -0.000000617 47 1 0.000000157 -0.000001103 -0.000000947 48 1 -0.000000372 0.000003170 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001529 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 0.000000018 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.18D-11 DEPred=-4.05D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.57046344D-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: 0.67688 0.32312 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 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.701556D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699214 2.560514 2 9 0 -3.564198 -1.141118 1.726127 3 9 0 -6.997830 -1.095854 -1.446809 4 8 0 -0.865135 0.299084 -1.248630 5 7 0 -2.138669 2.031015 0.744881 6 7 0 1.551827 -1.018688 0.226083 7 7 0 -1.836890 2.740387 -0.362854 8 7 0 -3.519334 3.728127 0.763270 9 7 0 8.662016 0.908826 -1.677652 10 6 0 -1.555348 -0.206463 -0.134783 11 6 0 -0.883258 -1.559381 0.254235 12 6 0 -1.436212 0.798079 1.034067 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800266 -2.502924 -0.946760 15 6 0 0.480486 -1.380405 0.864385 16 6 0 -3.962136 -0.902160 0.458148 17 6 0 -3.507679 -0.230958 -1.770222 18 6 0 2.651604 -0.963635 1.052162 19 6 0 -5.296488 -1.126403 0.164195 20 6 0 -4.838474 -0.442002 -2.116399 21 6 0 -3.143229 2.630376 1.400100 22 6 0 2.402605 -1.301832 2.359317 23 6 0 -5.711754 -0.886717 -1.136777 24 6 0 3.948687 -0.565170 0.487656 25 6 0 -2.694742 3.745795 -0.308752 26 6 0 5.110012 -0.509869 1.272879 27 6 0 4.036702 -0.229480 -0.871108 28 6 0 6.322525 -0.131836 0.722072 29 6 0 5.244342 0.150040 -1.433799 30 6 0 6.396685 0.201000 -0.638260 31 6 0 7.645451 0.591220 -1.211222 32 1 0 -1.524018 -2.012516 1.016880 33 1 0 -0.379395 1.029941 1.189476 34 1 0 -1.852694 0.390290 1.955056 35 1 0 -0.145849 -2.084480 -1.712882 36 1 0 -1.791235 -2.664042 -1.378789 37 1 0 -0.399253 -3.470740 -0.634971 38 1 0 -1.068404 1.252684 -1.303753 39 1 0 -2.801788 0.108797 -2.519682 40 1 0 -5.983364 -1.475448 0.925917 41 1 0 -5.196853 -0.267919 -3.124657 42 1 0 -3.555706 2.243211 2.321495 43 1 0 3.085090 -1.341527 3.196205 44 1 0 -2.716490 4.514503 -1.069148 45 1 0 5.073572 -0.764741 2.326770 46 1 0 3.139879 -0.270735 -1.478722 47 1 0 7.214260 -0.092878 1.338402 48 1 0 5.301302 0.407734 -2.486046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595136 4.267119 6.292462 0.000000 5 N 5.055927 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332807 8.712128 3.122980 4.815558 7 N 5.912215 4.734292 6.521274 2.772881 1.349577 8 N 7.136068 4.963734 6.344696 4.780256 2.187867 9 N 9.345861 12.855671 15.789326 9.556277 11.125770 10 C 3.848772 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653934 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918409 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222132 1.350269 3.589125 3.734635 3.465654 17 C 6.248919 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968647 4.388115 5.657655 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133964 4.646685 21 C 5.937878 3.808895 6.070225 4.200049 1.340778 22 C 1.710430 6.002458 10.143826 5.124289 5.859816 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128793 5.189846 6.622858 25 C 7.053739 5.364569 6.576725 4.013807 2.088021 26 C 4.698072 8.708951 12.423362 6.535655 7.699236 27 C 4.973002 8.083959 11.083454 4.944685 6.771740 28 C 6.072589 9.988697 13.530160 7.465374 8.733284 29 C 6.289889 9.446830 12.305413 6.114099 7.924239 30 C 6.761257 10.325250 13.481418 7.288086 8.838229 31 C 8.185532 11.716879 14.742029 8.515681 10.081089 32 H 2.767224 2.329099 6.072286 3.303053 4.099015 33 H 3.256723 3.891589 7.434561 2.591227 2.072404 34 H 3.393052 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939821 6.928046 2.532642 5.191265 36 H 4.786744 3.886284 5.438059 3.107205 5.164712 37 H 3.830528 4.584626 7.059772 3.847752 5.932864 38 H 5.192030 4.597766 6.379201 0.976581 2.438887 39 H 6.457626 4.491152 4.495443 2.324308 3.846039 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441591 42 H 5.843731 3.436309 6.098990 4.874895 2.130430 43 H 2.445228 6.812806 11.103297 6.168666 6.683613 44 H 7.988085 6.365392 7.067433 4.607547 3.129264 45 H 4.428417 8.666805 12.651810 7.013092 7.895255 46 H 4.905285 7.481529 10.171282 4.051885 6.172968 47 H 6.770906 10.836250 14.517124 8.492526 9.609395 48 H 7.114107 9.936721 12.434205 6.290305 8.272067 6 7 8 9 10 6 N 0.000000 7 N 5.095184 0.000000 8 N 6.966886 2.252643 0.000000 9 N 7.608830 10.738265 12.739382 0.000000 10 C 3.231791 2.969041 4.488288 10.393212 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589131 2.425797 3.605261 10.456572 1.545803 13 C 4.669995 3.409157 4.386776 11.831886 1.533403 14 C 3.018420 5.376602 7.010244 10.085088 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520075 4.296378 4.661408 12.930991 2.574527 17 C 5.495848 3.687969 4.700326 12.223303 2.546930 18 C 1.376571 5.989043 7.757355 6.861708 4.436282 19 C 6.849442 5.215234 5.204193 14.225835 3.864169 20 C 6.830500 4.712964 5.236659 13.574994 3.842030 21 C 6.061150 2.196960 1.323656 12.320718 3.595120 22 C 2.314018 6.459340 7.932037 7.769450 4.804765 23 C 7.391510 5.363713 5.451024 14.495578 4.329254 24 C 2.453372 6.717364 8.618567 5.392281 5.550721 25 C 6.404662 1.322755 1.352588 11.785509 4.116895 26 C 3.743709 7.842144 9.627352 4.830638 6.819134 27 C 2.828654 6.601327 8.684902 4.831126 5.640367 28 C 4.877711 8.717958 10.571811 3.509255 7.924687 29 C 4.213763 7.615817 9.717604 3.509376 6.931834 30 C 5.070244 8.620678 10.617549 2.590961 7.978368 31 C 6.464511 9.759788 11.763981 1.162684 9.297835 32 H 3.327744 4.958997 6.082810 10.933893 2.142228 33 H 2.975672 2.731236 4.161860 9.485895 2.159913 34 H 4.070053 3.300896 3.916529 11.136632 2.193617 35 H 2.788835 5.287867 7.162271 9.302666 2.829140 36 H 4.056953 5.499279 6.959495 11.051025 2.764578 37 H 3.249722 6.381141 7.969546 10.118023 3.498893 38 H 3.790137 1.920709 4.050612 9.743670 1.932024 39 H 5.269195 3.536694 4.938845 11.522494 2.709380 40 H 7.581391 6.052061 5.759782 15.064875 4.726809 41 H 7.572041 5.288366 5.822235 13.983805 4.712078 42 H 6.412304 3.226026 2.152757 12.924647 4.004452 43 H 3.358086 7.318115 8.674040 7.740844 5.823875 44 H 7.107204 2.102387 2.149581 11.951635 4.950636 45 H 4.108536 8.202103 9.821835 5.631443 7.093202 46 H 2.446978 5.922858 8.084710 5.650215 4.884205 47 H 5.844444 9.635611 11.407932 3.492276 8.893212 48 H 4.842405 7.804038 9.969287 3.492705 7.274567 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431819 22 C 3.910831 4.571918 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581591 7.045892 5.325879 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142984 26 C 6.169148 6.679881 8.326098 6.620456 4.728341 27 C 5.219295 5.885436 7.081111 5.345141 4.121073 28 C 7.360710 7.820491 9.434411 7.690332 5.975667 29 C 6.581721 7.151232 8.351112 6.619116 5.506200 30 C 7.542748 8.031654 9.450544 7.694314 6.305569 31 C 8.916923 9.357389 10.751280 8.998544 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616459 43 H 4.944738 5.449305 7.188721 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818415 8.580537 6.945448 4.859430 46 H 4.566111 5.328891 6.253246 4.559648 3.714013 47 H 8.300352 8.701557 10.409960 8.675420 6.872127 48 H 7.044675 7.611679 8.613032 6.933286 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286140 6.827742 4.503041 4.967810 22 C 6.654631 7.289123 1.372965 8.007832 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797891 1.469647 9.267841 9.165722 25 C 4.878310 4.314085 7.253567 5.543562 5.039922 26 C 9.117101 9.143459 2.509659 10.483536 10.510194 27 C 8.136389 7.597769 2.481219 9.433174 8.964634 28 C 10.316846 10.141709 3.778426 11.674838 11.520460 29 C 9.457580 8.766767 3.760659 10.737411 10.123222 30 C 10.474934 9.978193 4.270776 11.795602 11.350204 31 C 11.821720 11.197356 5.699034 13.127673 12.559271 32 H 2.736694 3.857045 4.305487 3.967846 4.823854 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891523 4.123423 4.789262 4.167405 5.117064 35 H 4.547010 3.839366 4.089927 5.565107 4.988115 36 H 3.345352 3.003215 5.342258 4.126977 3.842811 37 H 4.526218 4.631122 4.294151 5.487940 5.574456 38 H 4.015138 2.892897 4.929591 5.068691 4.212575 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781837 7.101111 4.363320 5.343292 43 H 7.573202 8.328466 2.219827 8.915728 9.582054 44 H 5.764070 4.861778 7.957787 6.324346 5.492403 45 H 9.227928 9.524082 2.744105 10.599325 10.867133 46 H 7.388422 6.654065 2.669062 8.637339 8.005628 47 H 11.240179 11.164344 4.653814 12.608162 12.542964 48 H 9.807924 8.861065 4.628224 11.031342 10.182030 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831944 2.536958 9.801341 0.000000 25 C 2.089372 7.653762 5.590005 7.959512 0.000000 26 C 8.831381 3.022847 11.093199 1.402964 9.029197 27 C 8.055344 3.775693 9.774198 1.402382 7.837818 28 C 9.883827 4.406272 12.200370 2.424425 9.869636 29 C 9.194259 4.956927 11.009047 2.425332 8.787732 30 C 10.053195 5.215040 12.167413 2.801321 9.763616 31 C 11.285955 6.619655 13.438928 4.229597 10.848290 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200708 3.813819 6.125282 4.665750 3.870579 34 H 2.644134 4.597202 5.107105 6.059883 4.134403 35 H 6.395687 4.867234 5.722397 4.890388 6.516175 36 H 6.130333 5.780774 4.311372 6.390272 6.561046 37 H 6.992463 4.639002 5.928882 5.348571 7.579846 38 H 3.676106 5.656106 5.115234 5.628938 3.138567 39 H 4.673289 7.271878 3.372147 7.420730 4.257631 40 H 5.014879 8.509362 2.162193 9.983301 6.292918 41 H 5.752470 9.428399 2.144692 9.837584 5.504523 42 H 1.081204 6.933270 5.138544 8.219847 3.149161 43 H 7.602234 1.080621 9.816621 2.946992 8.460025 44 H 3.135160 8.472854 6.176517 8.523573 1.081474 45 H 8.938756 2.724627 11.328473 2.165072 9.361497 46 H 7.495432 4.041940 8.879626 2.146510 7.179425 47 H 10.709692 5.065162 13.184784 3.407462 10.753458 48 H 9.557843 5.899373 11.170655 3.408667 8.934203 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701890 5.033295 6.817912 6.267552 7.067037 34 H 7.053716 6.561730 8.284145 7.868289 8.649472 35 H 6.246458 4.652241 7.182038 5.841671 7.013058 36 H 7.700585 6.336378 8.755500 7.577692 8.706255 37 H 6.539010 5.499021 7.627067 6.752654 7.724407 38 H 6.922315 5.333488 7.787598 6.409640 7.568122 39 H 8.795615 7.042526 9.686070 8.119178 9.389364 40 H 11.140723 10.255898 12.380700 11.587572 12.590581 41 H 11.208404 9.504657 12.145448 10.585473 11.866431 42 H 9.152798 8.599511 10.284866 9.794103 10.582101 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590804 8.255313 10.319919 9.086052 10.091676 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387728 3.255226 0.000000 34 H 10.014013 2.600323 1.779291 0.000000 35 H 8.253205 3.058780 4.263548 4.742529 0.000000 36 H 9.983780 2.497023 4.715378 4.521863 1.776177 37 H 9.030441 2.473889 4.856453 4.871169 1.774211 38 H 8.739415 4.031682 2.596255 3.461022 3.486425 39 H 10.539906 4.317399 4.524859 4.582935 3.537711 40 H 13.949304 4.492491 6.144176 4.647854 6.435119 41 H 13.012461 5.803936 6.595763 6.117199 5.550283 42 H 11.860654 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653329 5.377857 5.923688 44 H 11.080711 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852279 7.031744 6.730740 46 H 4.595074 5.569000 4.603947 6.095373 3.760386 47 H 2.674790 8.952424 7.677662 9.100734 8.212674 48 H 2.674674 8.044445 6.794624 8.420412 6.039897 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164094 4.705039 2.406571 0.000000 40 H 4.929338 6.131871 6.047393 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344259 4.655060 43 H 6.816022 5.599295 6.650644 8.332474 9.349278 44 H 7.244549 8.325996 3.662061 4.639134 7.108604 45 H 8.028953 6.785733 7.414484 9.288297 11.167960 46 H 5.482133 4.845349 4.478958 6.044092 9.511423 47 H 9.751561 8.559775 8.797388 10.735302 13.276254 48 H 7.808066 7.139003 6.533369 8.108672 11.938657 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473610 7.597081 0.000000 44 H 5.766184 4.166474 9.281414 0.000000 45 H 11.638150 9.138504 2.245587 10.004386 0.000000 46 H 8.497659 8.098916 4.796304 7.573857 4.297090 47 H 13.190348 11.064175 4.696871 11.209106 2.451697 48 H 10.539240 10.243438 6.345036 9.119109 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641838989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2610 2180. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2256 2114. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000442 -0.000002897 -0.000001960 2 9 0.000000291 -0.000002232 -0.000000744 3 9 -0.000000135 0.000001182 -0.000000234 4 8 -0.000000189 0.000001375 0.000000575 5 7 -0.000000019 -0.000000965 0.000002657 6 7 0.000000049 -0.000000199 -0.000001289 7 7 -0.000000274 0.000000271 0.000003573 8 7 -0.000000214 -0.000001077 0.000004867 9 7 -0.000000216 0.000002470 -0.000000019 10 6 -0.000000028 0.000000038 0.000000089 11 6 0.000000144 -0.000000368 -0.000001554 12 6 0.000000078 -0.000001284 0.000001214 13 6 -0.000000044 0.000000326 -0.000000024 14 6 0.000000031 0.000001014 -0.000002650 15 6 0.000000190 -0.000000983 -0.000001527 16 6 0.000000136 -0.000000798 -0.000000409 17 6 -0.000000207 0.000001785 0.000000328 18 6 0.000000201 -0.000001057 -0.000001330 19 6 0.000000092 -0.000000557 -0.000000479 20 6 -0.000000250 0.000002098 0.000000234 21 6 0.000000054 -0.000001912 0.000003546 22 6 0.000000378 -0.000002574 -0.000001671 23 6 -0.000000096 0.000000916 -0.000000160 24 6 0.000000094 -0.000000326 -0.000001053 25 6 -0.000000191 0.000000116 0.000004694 26 6 0.000000275 -0.000001132 -0.000001119 27 6 -0.000000078 0.000001254 -0.000000759 28 6 0.000000118 -0.000000384 -0.000001078 29 6 -0.000000019 0.000001961 -0.000000308 30 6 0.000000025 0.000001151 -0.000000549 31 6 -0.000000550 0.000001757 -0.000000061 32 1 0.000000264 -0.000001284 -0.000002005 33 1 0.000000076 -0.000001411 0.000001341 34 1 0.000000232 -0.000002380 0.000000797 35 1 -0.000000095 0.000001932 -0.000002266 36 1 -0.000000011 0.000001444 -0.000002711 37 1 0.000000136 0.000000681 -0.000003822 38 1 -0.000000246 0.000001394 0.000001678 39 1 -0.000000349 0.000002689 0.000000607 40 1 0.000000211 -0.000001472 -0.000000796 41 1 -0.000000399 0.000003229 0.000000485 42 1 0.000000144 -0.000002911 0.000003154 43 1 0.000000515 -0.000003486 -0.000001825 44 1 -0.000000444 0.000001051 0.000005639 45 1 0.000000331 -0.000002357 -0.000001418 46 1 -0.000000204 0.000001861 -0.000000620 47 1 0.000000137 -0.000001092 -0.000000936 48 1 -0.000000387 0.000003144 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000033 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 Trust test= 0.00D+00 RLast= 9.92D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.53578004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31764 0.68236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.731547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699208 2.560515 2 9 0 -3.564199 -1.141121 1.726125 3 9 0 -6.997829 -1.095856 -1.446814 4 8 0 -0.865134 0.299087 -1.248628 5 7 0 -2.138672 2.031015 0.744884 6 7 0 1.551828 -1.018687 0.226083 7 7 0 -1.836892 2.740389 -0.362850 8 7 0 -3.519339 3.728125 0.763272 9 7 0 8.662018 0.908817 -1.677656 10 6 0 -1.555349 -0.206461 -0.134782 11 6 0 -0.883257 -1.559379 0.254236 12 6 0 -1.436215 0.798080 1.034069 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800264 -2.502921 -0.946760 15 6 0 0.480486 -1.380402 0.864386 16 6 0 -3.962136 -0.902162 0.458146 17 6 0 -3.507677 -0.230956 -1.770222 18 6 0 2.651605 -0.963632 1.052162 19 6 0 -5.296488 -1.126406 0.164192 20 6 0 -4.838472 -0.442001 -2.116401 21 6 0 -3.143234 2.630374 1.400102 22 6 0 2.402606 -1.301827 2.359318 23 6 0 -5.711753 -0.886719 -1.136780 24 6 0 3.948688 -0.565170 0.487656 25 6 0 -2.694745 3.745796 -0.308748 26 6 0 5.110012 -0.509866 1.272878 27 6 0 4.036704 -0.229484 -0.871110 28 6 0 6.322526 -0.131836 0.722070 29 6 0 5.244344 0.150033 -1.433801 30 6 0 6.396687 0.200995 -0.638262 31 6 0 7.645453 0.591213 -1.211226 32 1 0 -1.524017 -2.012515 1.016881 33 1 0 -0.379398 1.029942 1.189480 34 1 0 -1.852697 0.390289 1.955058 35 1 0 -0.145848 -2.084476 -1.712882 36 1 0 -1.791233 -2.664041 -1.378788 37 1 0 -0.399251 -3.470738 -0.634972 38 1 0 -1.068404 1.252688 -1.303750 39 1 0 -2.801787 0.108801 -2.519681 40 1 0 -5.983364 -1.475453 0.925912 41 1 0 -5.196850 -0.267917 -3.124659 42 1 0 -3.555713 2.243208 2.321496 43 1 0 3.085091 -1.341520 3.196206 44 1 0 -2.716493 4.514504 -1.069143 45 1 0 5.073573 -0.764735 2.326771 46 1 0 3.139881 -0.270741 -1.478724 47 1 0 7.214261 -0.092876 1.338401 48 1 0 5.301304 0.407723 -2.486049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595133 4.267119 6.292463 0.000000 5 N 5.055925 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332809 8.712127 3.122980 4.815561 7 N 5.912212 4.734293 6.521274 2.772881 1.349577 8 N 7.136066 4.963734 6.344695 4.780256 2.187867 9 N 9.345860 12.855674 15.789325 9.556279 11.125778 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653932 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078989 6.374926 2.818969 5.020913 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222133 1.350269 3.589125 3.734635 3.465655 17 C 6.248919 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968647 4.388114 5.657658 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395838 4.108229 2.353443 4.133964 4.646685 21 C 5.937876 3.808895 6.070224 4.200049 1.340778 22 C 1.710430 6.002459 10.143827 5.124287 5.859815 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636033 11.128793 5.189846 6.622862 25 C 7.053736 5.364570 6.576725 4.013807 2.088021 26 C 4.698072 8.708953 12.423362 6.535654 7.699239 27 C 4.973002 8.083962 11.083453 4.944686 6.771747 28 C 6.072589 9.988699 13.530160 7.465373 8.733288 29 C 6.289889 9.446833 12.305413 6.114101 7.924247 30 C 6.761257 10.325253 13.481417 7.288087 8.838236 31 C 8.185532 11.716882 14.742029 8.515682 10.081097 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256720 3.891589 7.434561 2.591227 2.072404 34 H 3.393051 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939819 6.928044 2.532643 5.191265 36 H 4.786745 3.886281 5.438057 3.107206 5.164712 37 H 3.830531 4.584625 7.059772 3.847753 5.932864 38 H 5.192027 4.597767 6.379201 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441590 42 H 5.843729 3.436309 6.098989 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168664 6.683612 44 H 7.988082 6.365393 7.067433 4.607546 3.129264 45 H 4.428417 8.666807 12.651810 7.013090 7.895255 46 H 4.905285 7.481531 10.171282 4.051888 6.172976 47 H 6.770906 10.836252 14.517124 8.492525 9.609398 48 H 7.114107 9.936724 12.434204 6.290308 8.272077 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966889 2.252643 0.000000 9 N 7.608830 10.738272 12.739392 0.000000 10 C 3.231792 2.969042 4.488288 10.393214 0.000000 11 C 2.494550 4.447271 5.930071 10.046714 1.559945 12 C 3.589134 2.425797 3.605261 10.456578 1.545803 13 C 4.669996 3.409157 4.386776 11.831887 1.533403 14 C 3.018418 5.376602 7.010244 10.085086 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520075 4.296379 4.661408 12.930992 2.574527 17 C 5.495848 3.687969 4.700325 12.223303 2.546930 18 C 1.376571 5.989044 7.757358 6.861708 4.436283 19 C 6.849442 5.215235 5.204193 14.225836 3.864169 20 C 6.830500 4.712964 5.236657 13.574993 3.842030 21 C 6.061153 2.196960 1.323656 12.320728 3.595119 22 C 2.314018 6.459338 7.932037 7.769450 4.804765 23 C 7.391509 5.363713 5.451024 14.495578 4.329254 24 C 2.453372 6.717367 8.618572 5.392281 5.550723 25 C 6.404664 1.322755 1.352588 11.785518 4.116895 26 C 3.743709 7.842146 9.627356 4.830637 6.819135 27 C 2.828654 6.601334 8.684910 4.831126 5.640369 28 C 4.877711 8.717960 10.571817 3.509255 7.924688 29 C 4.213763 7.615825 9.717614 3.509375 6.931837 30 C 5.070244 8.620684 10.617557 2.590961 7.978369 31 C 6.464511 9.759794 11.763990 1.162684 9.297837 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975676 2.731235 4.161860 9.485902 2.159913 34 H 4.070056 3.300896 3.916529 11.136638 2.193617 35 H 2.788834 5.287867 7.162270 9.302663 2.829140 36 H 4.056952 5.499280 6.959494 11.051022 2.764578 37 H 3.249719 6.381141 7.969546 10.118018 3.498893 38 H 3.790138 1.920709 4.050612 9.743673 1.932024 39 H 5.269194 3.536693 4.938843 11.522493 2.709380 40 H 7.581392 6.052062 5.759782 15.064877 4.726809 41 H 7.572040 5.288366 5.822233 13.983803 4.712078 42 H 6.412307 3.226026 2.152757 12.924657 4.004452 43 H 3.358086 7.318113 8.674040 7.740844 5.823874 44 H 7.107206 2.102387 2.149581 11.951644 4.950636 45 H 4.108536 8.202102 9.821835 5.631443 7.093201 46 H 2.446978 5.922867 8.084720 5.650215 4.884209 47 H 5.844444 9.635612 11.407936 3.492276 8.893212 48 H 4.842405 7.804048 9.969299 3.492705 7.274570 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916079 18 C 3.672445 4.451318 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111300 5.431820 22 C 3.910831 4.571918 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581594 7.045893 5.325878 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169148 6.679883 8.326098 6.620456 4.728341 27 C 5.219295 5.885442 7.081112 5.345138 4.121073 28 C 7.360710 7.820495 9.434411 7.690330 5.975667 29 C 6.581721 7.151239 8.351114 6.619114 5.506200 30 C 7.542748 8.031659 9.450545 7.694312 6.305569 31 C 8.916923 9.357395 10.751281 8.998542 7.715710 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144830 5.084999 3.426304 5.605988 6.464841 41 H 5.629555 5.707342 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920042 6.387467 5.616460 43 H 4.944738 5.449305 7.188721 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818416 8.580537 6.945448 4.859430 46 H 4.566111 5.328899 6.253247 4.559644 3.714013 47 H 8.300352 8.701560 10.409961 8.675419 6.872127 48 H 7.044675 7.611687 8.613034 6.933282 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286139 6.827745 4.503041 4.967808 22 C 6.654632 7.289123 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797890 1.469647 9.267842 9.165722 25 C 4.878310 4.314084 7.253568 5.543563 5.039922 26 C 9.117103 9.143458 2.509659 10.483537 10.510193 27 C 8.136391 7.597769 2.481219 9.433175 8.964634 28 C 10.316847 10.141708 3.778426 11.674839 11.520460 29 C 9.457582 8.766767 3.760659 10.737412 10.123222 30 C 10.474935 9.978193 4.270776 11.795603 11.350204 31 C 11.821722 11.197355 5.699034 13.127674 12.559270 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630451 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167405 5.117064 35 H 4.547008 3.839365 4.089927 5.565105 4.988113 36 H 3.345350 3.003215 5.342258 4.126974 3.842811 37 H 4.526217 4.631122 4.294149 5.487939 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781835 7.101114 4.363319 5.343290 43 H 7.573203 8.328466 2.219827 8.915729 9.582054 44 H 5.764070 4.861778 7.957788 6.324347 5.492403 45 H 9.227929 9.524081 2.744105 10.599325 10.867132 46 H 7.388423 6.654065 2.669063 8.637340 8.005627 47 H 11.240180 11.164344 4.653813 12.608163 12.542963 48 H 9.807926 8.861066 4.628224 11.031343 10.182030 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040140 8.845215 0.000000 24 C 7.831949 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959516 0.000000 26 C 8.831385 3.022847 11.093199 1.402964 9.029199 27 C 8.055352 3.775693 9.774198 1.402382 7.837825 28 C 9.883832 4.406272 12.200370 2.424425 9.869640 29 C 9.194268 4.956927 11.009047 2.425332 8.787741 30 C 10.053203 5.215040 12.167413 2.801321 9.763622 31 C 11.285964 6.619655 13.438928 4.229597 10.848298 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200708 3.813818 6.125282 4.665755 3.870579 34 H 2.644134 4.597204 5.107105 6.059887 4.134403 35 H 6.395687 4.867234 5.722395 4.890387 6.516175 36 H 6.130332 5.780774 4.311370 6.390271 6.561046 37 H 6.992463 4.639002 5.928882 5.348569 7.579846 38 H 3.676106 5.656104 5.115235 5.628938 3.138567 39 H 4.673288 7.271877 3.372147 7.420729 4.257630 40 H 5.014879 8.509364 2.162193 9.983303 6.292919 41 H 5.752469 9.428399 2.144692 9.837583 5.504523 42 H 1.081204 6.933272 5.138543 8.219853 3.149161 43 H 7.602234 1.080621 9.816622 2.946992 8.460023 44 H 3.135160 8.472852 6.176517 8.523576 1.081474 45 H 8.938758 2.724627 11.328473 2.165072 9.361496 46 H 7.495441 4.041940 8.879626 2.146510 7.179434 47 H 10.709697 5.065162 13.184784 3.407462 10.753460 48 H 9.557854 5.899373 11.170655 3.408667 8.934214 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074162 7.516193 8.389080 33 H 5.701893 5.033303 6.817916 6.267561 7.067044 34 H 7.053720 6.561736 8.284150 7.868295 8.649478 35 H 6.246457 4.652238 7.182037 5.841668 7.013055 36 H 7.700584 6.336375 8.755499 7.577690 8.706253 37 H 6.539009 5.499016 7.627064 6.752649 7.724403 38 H 6.922314 5.333492 7.787598 6.409644 7.568124 39 H 8.795613 7.042526 9.686069 8.119178 9.389363 40 H 11.140724 10.255900 12.380702 11.587574 12.590582 41 H 11.208403 9.504656 12.145447 10.585472 11.866429 42 H 9.152803 8.599519 10.284872 9.794112 10.582110 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590805 8.255320 10.319922 9.086061 10.091683 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387736 3.255225 0.000000 34 H 10.014019 2.600322 1.779291 0.000000 35 H 8.253202 3.058780 4.263549 4.742529 0.000000 36 H 9.983777 2.497023 4.715378 4.521863 1.776177 37 H 9.030436 2.473889 4.856453 4.871169 1.774211 38 H 8.739417 4.031682 2.596255 3.461022 3.486425 39 H 10.539905 4.317400 4.524858 4.582935 3.537711 40 H 13.949305 4.492492 6.144177 4.647854 6.435117 41 H 13.012459 5.803937 6.595763 6.117199 5.550282 42 H 11.860663 4.892953 3.583636 2.543196 6.828779 43 H 6.630069 5.142330 4.653328 5.377858 5.923689 44 H 11.080719 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852280 7.031746 6.730740 46 H 4.595074 5.569000 4.603956 6.095379 3.760383 47 H 2.674790 8.952424 7.677666 9.100738 8.212673 48 H 2.674673 8.044444 6.794634 8.420420 6.039894 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406571 0.000000 40 H 4.929335 6.131870 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344257 4.655060 43 H 6.816023 5.599297 6.650641 8.332473 9.349280 44 H 7.244549 8.325996 3.662060 4.639133 7.108606 45 H 8.028953 6.785733 7.414482 9.288296 11.167961 46 H 5.482130 4.845343 4.478963 6.044092 9.511424 47 H 9.751561 8.559773 8.797388 10.735301 13.276255 48 H 7.808063 7.138997 6.533374 8.108673 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473610 7.597082 0.000000 44 H 5.766183 4.166474 9.281411 0.000000 45 H 11.638149 9.138507 2.245587 10.004385 0.000000 46 H 8.497658 8.098925 4.796305 7.573866 4.297090 47 H 13.190346 11.064181 4.696871 11.209108 2.451696 48 H 10.539239 10.243449 6.345035 9.119120 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641117776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1320 376. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2198 1021. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000438 -0.000002915 -0.000001933 2 9 0.000000299 -0.000002229 -0.000000727 3 9 -0.000000120 0.000001189 -0.000000226 4 8 -0.000000185 0.000001353 0.000000563 5 7 -0.000000033 -0.000001011 0.000002709 6 7 0.000000109 -0.000000179 -0.000001259 7 7 -0.000000237 0.000000281 0.000003487 8 7 -0.000000146 -0.000001118 0.000004853 9 7 -0.000000310 0.000002454 0.000000025 10 6 -0.000000006 0.000000033 0.000000076 11 6 0.000000127 -0.000000366 -0.000001564 12 6 0.000000081 -0.000001305 0.000001212 13 6 -0.000000034 0.000000332 -0.000000009 14 6 0.000000032 0.000001009 -0.000002655 15 6 0.000000205 -0.000000980 -0.000001536 16 6 0.000000111 -0.000000801 -0.000000406 17 6 -0.000000227 0.000001781 0.000000298 18 6 0.000000197 -0.000001049 -0.000001349 19 6 0.000000086 -0.000000549 -0.000000490 20 6 -0.000000252 0.000002094 0.000000240 21 6 0.000000010 -0.000001821 0.000003542 22 6 0.000000393 -0.000002574 -0.000001711 23 6 -0.000000098 0.000000915 -0.000000157 24 6 0.000000092 -0.000000330 -0.000001054 25 6 -0.000000272 0.000000148 0.000004750 26 6 0.000000176 -0.000001160 -0.000001140 27 6 -0.000000128 0.000001227 -0.000000671 28 6 0.000000084 -0.000000464 -0.000000800 29 6 -0.000000271 0.000001954 -0.000000444 30 6 -0.000000133 0.000001112 -0.000000483 31 6 -0.000000048 0.000001903 -0.000000289 32 1 0.000000257 -0.000001284 -0.000001999 33 1 0.000000088 -0.000001409 0.000001339 34 1 0.000000228 -0.000002382 0.000000800 35 1 -0.000000094 0.000001934 -0.000002262 36 1 -0.000000015 0.000001444 -0.000002711 37 1 0.000000136 0.000000681 -0.000003818 38 1 -0.000000258 0.000001404 0.000001690 39 1 -0.000000341 0.000002686 0.000000601 40 1 0.000000214 -0.000001466 -0.000000795 41 1 -0.000000397 0.000003226 0.000000484 42 1 0.000000158 -0.000002910 0.000003149 43 1 0.000000501 -0.000003488 -0.000001839 44 1 -0.000000437 0.000001028 0.000005644 45 1 0.000000352 -0.000002359 -0.000001444 46 1 -0.000000173 0.000001875 -0.000000613 47 1 0.000000193 -0.000001087 -0.000000940 48 1 -0.000000352 0.000003173 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001528 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 0.000000013 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= -2.36D-11 DEPred=-1.73D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 8.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.37623455D-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= 6.91405994D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09579 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12184 D13 2.11272 0.00000 0.00000 0.00000 0.00000 2.11272 D14 -2.08402 0.00000 0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 0.00000 0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 0.00000 0.00000 0.00000 0.00000 -0.92488 D31 1.24385 0.00000 0.00000 0.00000 0.00000 1.24385 D32 -2.99117 0.00000 0.00000 0.00000 0.00000 -2.99116 D33 -2.99539 0.00000 0.00000 0.00000 0.00000 -2.99539 D34 -0.82666 0.00000 0.00000 0.00000 0.00000 -0.82666 D35 1.22151 0.00000 0.00000 0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00000 0.00000 0.00000 1.17174 D37 -2.94272 0.00000 0.00000 0.00000 0.00000 -2.94271 D38 -0.89454 0.00000 0.00000 0.00000 0.00000 -0.89454 D39 1.16641 0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98665 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91646 0.00000 0.00000 0.00000 0.00000 1.91647 D64 -1.25245 0.00000 0.00000 0.00000 0.00000 -1.25244 D65 -2.18633 0.00000 0.00000 0.00000 0.00000 -2.18632 D66 0.92795 0.00000 0.00000 0.00000 0.00000 0.92795 D67 -0.12140 0.00000 0.00000 0.00000 0.00000 -0.12140 D68 2.99287 0.00000 0.00000 0.00000 0.00000 2.99287 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12418 -0.00000 0.00000 -0.00001 -0.00001 -3.12419 D90 0.01759 -0.00000 0.00000 -0.00001 -0.00001 0.01758 D91 0.01580 -0.00000 0.00000 -0.00001 -0.00001 0.01579 D92 -3.12562 -0.00000 0.00000 -0.00001 -0.00001 -3.12562 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D103 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000006 0.000004 NO Predicted change in Energy=-3.690671D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699218 2.560511 2 9 0 -3.564197 -1.141119 1.726127 3 9 0 -6.997832 -1.095851 -1.446807 4 8 0 -0.865135 0.299084 -1.248631 5 7 0 -2.138668 2.031014 0.744882 6 7 0 1.551827 -1.018688 0.226082 7 7 0 -1.836890 2.740387 -0.362854 8 7 0 -3.519331 3.728127 0.763273 9 7 0 8.662016 0.908828 -1.677650 10 6 0 -1.555349 -0.206463 -0.134784 11 6 0 -0.883258 -1.559381 0.254233 12 6 0 -1.436211 0.798078 1.034066 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800266 -2.502924 -0.946763 15 6 0 0.480486 -1.380407 0.864384 16 6 0 -3.962136 -0.902160 0.458148 17 6 0 -3.507680 -0.230957 -1.770221 18 6 0 2.651604 -0.963636 1.052161 19 6 0 -5.296488 -1.126403 0.164196 20 6 0 -4.838475 -0.442000 -2.116398 21 6 0 -3.143226 2.630376 1.400103 22 6 0 2.402605 -1.301835 2.359315 23 6 0 -5.711755 -0.886716 -1.136776 24 6 0 3.948687 -0.565170 0.487656 25 6 0 -2.694741 3.745795 -0.308750 26 6 0 5.110009 -0.509859 1.272881 27 6 0 4.036704 -0.229488 -0.871110 28 6 0 6.322522 -0.131826 0.722075 29 6 0 5.244344 0.150031 -1.433800 30 6 0 6.396685 0.201001 -0.638259 31 6 0 7.645452 0.591221 -1.211221 32 1 0 -1.524018 -2.012517 1.016878 33 1 0 -0.379394 1.029939 1.189475 34 1 0 -1.852692 0.390289 1.955056 35 1 0 -0.145849 -2.084479 -1.712885 36 1 0 -1.791235 -2.664042 -1.378792 37 1 0 -0.399254 -3.470741 -0.634975 38 1 0 -1.068404 1.252684 -1.303754 39 1 0 -2.801790 0.108798 -2.519682 40 1 0 -5.983364 -1.475447 0.925918 41 1 0 -5.196855 -0.267916 -3.124656 42 1 0 -3.555702 2.243212 2.321498 43 1 0 3.085090 -1.341532 3.196203 44 1 0 -2.716489 4.514503 -1.069145 45 1 0 5.073568 -0.764724 2.326774 46 1 0 3.139883 -0.270751 -1.478727 47 1 0 7.214256 -0.092861 1.338408 48 1 0 5.301306 0.407718 -2.486049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595137 4.267119 6.292463 0.000000 5 N 5.055928 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332807 8.712128 3.122981 4.815557 7 N 5.912216 4.734291 6.521273 2.772881 1.349577 8 N 7.136069 4.963734 6.344698 4.780257 2.187867 9 N 9.345861 12.855671 15.789327 9.556278 11.125769 10 C 3.848772 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653934 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918409 4.078991 6.374929 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248919 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254752 9.968647 4.388116 5.657654 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133964 4.646685 21 C 5.937878 3.808895 6.070227 4.200049 1.340778 22 C 1.710430 6.002457 10.143826 5.124290 5.859815 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636030 11.128793 5.189847 6.622856 25 C 7.053740 5.364569 6.576725 4.013808 2.088021 26 C 4.698072 8.708948 12.423361 6.535653 7.699229 27 C 4.973002 8.083960 11.083456 4.944688 6.771744 28 C 6.072588 9.988695 13.530160 7.465372 8.733277 29 C 6.289889 9.446831 12.305416 6.114102 7.924242 30 C 6.761257 10.325250 13.481419 7.288086 8.838228 31 C 8.185532 11.716879 14.742030 8.515682 10.081088 32 H 2.767223 2.329099 6.072286 3.303053 4.099015 33 H 3.256724 3.891589 7.434561 2.591227 2.072404 34 H 3.393053 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939821 6.928048 2.532642 5.191265 36 H 4.786743 3.886285 5.438060 3.107204 5.164712 37 H 3.830528 4.584627 7.059773 3.847752 5.932864 38 H 5.192031 4.597766 6.379200 0.976581 2.438887 39 H 6.457626 4.491152 4.495443 2.324308 3.846040 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441591 42 H 5.843730 3.436311 6.098993 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168667 6.683613 44 H 7.988086 6.365392 7.067432 4.607547 3.129264 45 H 4.428417 8.666801 12.651808 7.013088 7.895244 46 H 4.905285 7.481531 10.171286 4.051891 6.172978 47 H 6.770906 10.836246 14.517122 8.492523 9.609386 48 H 7.114107 9.936723 12.434208 6.290310 8.272074 6 7 8 9 10 6 N 0.000000 7 N 5.095183 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608831 10.738265 12.739379 0.000000 10 C 3.231791 2.969041 4.488289 10.393212 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589130 2.425797 3.605261 10.456570 1.545803 13 C 4.669995 3.409157 4.386777 11.831887 1.533403 14 C 3.018420 5.376602 7.010245 10.085090 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553645 16 C 5.520074 4.296377 4.661409 12.930991 2.574527 17 C 5.495849 3.687968 4.700328 12.223305 2.546930 18 C 1.376571 5.989042 7.757354 6.861708 4.436282 19 C 6.849442 5.215234 5.204195 14.225836 3.864169 20 C 6.830501 4.712963 5.236661 13.574995 3.842030 21 C 6.061148 2.196960 1.323656 12.320715 3.595120 22 C 2.314018 6.459341 7.932036 7.769450 4.804765 23 C 7.391510 5.363712 5.451026 14.495579 4.329254 24 C 2.453372 6.717364 8.618565 5.392281 5.550721 25 C 6.404661 1.322755 1.352588 11.785508 4.116895 26 C 3.743709 7.842138 9.627343 4.830638 6.819132 27 C 2.828654 6.601333 8.684907 4.831126 5.640369 28 C 4.877711 8.717952 10.571803 3.509255 7.924685 29 C 4.213763 7.615822 9.717608 3.509376 6.931836 30 C 5.070244 8.620678 10.617546 2.590961 7.978368 31 C 6.464512 9.759787 11.763978 1.162684 9.297835 32 H 3.327744 4.958996 6.082811 10.933894 2.142228 33 H 2.975671 2.731236 4.161859 9.485893 2.159913 34 H 4.070051 3.300896 3.916529 11.136630 2.193617 35 H 2.788836 5.287867 7.162271 9.302667 2.829140 36 H 4.056953 5.499278 6.959496 11.051026 2.764578 37 H 3.249722 6.381140 7.969547 10.118024 3.498893 38 H 3.790137 1.920709 4.050612 9.743670 1.932024 39 H 5.269195 3.536693 4.938846 11.522496 2.709380 40 H 7.581391 6.052060 5.759783 15.064875 4.726809 41 H 7.572041 5.288365 5.822237 13.983807 4.712078 42 H 6.412302 3.226026 2.152757 12.924643 4.004453 43 H 3.358086 7.318116 8.674040 7.740844 5.823875 44 H 7.107204 2.102387 2.149581 11.951634 4.950636 45 H 4.108536 8.202093 9.821820 5.631443 7.093198 46 H 2.446978 5.922870 8.084721 5.650216 4.884210 47 H 5.844444 9.635602 11.407919 3.492276 8.893209 48 H 4.842405 7.804047 9.969295 3.492706 7.274571 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486717 17 C 3.570814 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451314 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824792 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609933 6.111302 5.431819 22 C 3.910831 4.571918 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581589 7.045892 5.325880 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679875 8.326096 6.620459 4.728341 27 C 5.219295 5.885439 7.081113 5.345139 4.121073 28 C 7.360710 7.820486 9.434409 7.690334 5.975667 29 C 6.581721 7.151234 8.351115 6.619115 5.506200 30 C 7.542748 8.031652 9.450544 7.694315 6.305569 31 C 8.916924 9.357388 10.751281 8.998545 7.715710 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125483 35 H 2.165422 4.185679 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868984 2.130447 3.647089 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920045 6.387469 5.616458 43 H 4.944738 5.449305 7.188721 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979194 45 H 6.356939 6.818406 8.580533 6.945452 4.859429 46 H 4.566112 5.328898 6.253250 4.559644 3.714013 47 H 8.300352 8.701550 10.409958 8.675423 6.872127 48 H 7.044676 7.611684 8.613036 6.933284 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286142 6.827740 4.503043 4.967812 22 C 6.654630 7.289123 1.372965 8.007831 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797891 1.469647 9.267840 9.165723 25 C 4.878310 4.314085 7.253566 5.543562 5.039923 26 C 9.117099 9.143458 2.509659 10.483534 10.510193 27 C 8.136391 7.597772 2.481219 9.433175 8.964637 28 C 10.316844 10.141708 3.778426 11.674837 11.520460 29 C 9.457581 8.766770 3.760659 10.737412 10.123225 30 C 10.474934 9.978194 4.270776 11.795602 11.350205 31 C 11.821720 11.197357 5.699034 13.127674 12.559272 32 H 2.736693 3.857045 4.305487 3.967845 4.823854 33 H 4.135685 4.487297 3.630447 5.466153 5.742718 34 H 2.891523 4.123423 4.789260 4.167405 5.117064 35 H 4.547011 3.839367 4.089928 5.565108 4.988116 36 H 3.345353 3.003215 5.342259 4.126978 3.842812 37 H 4.526218 4.631122 4.294151 5.487941 5.574456 38 H 4.015138 2.892897 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781839 7.101108 4.363323 5.343294 43 H 7.573202 8.328467 2.219827 8.915727 9.582054 44 H 5.764069 4.861778 7.957787 6.324345 5.492403 45 H 9.227924 9.524079 2.744105 10.599321 10.867130 46 H 7.388425 6.654069 2.669063 8.637343 8.005632 47 H 11.240176 11.164343 4.653813 12.608160 12.542962 48 H 9.807927 8.861069 4.628224 11.031345 10.182034 21 22 23 24 25 21 C 0.000000 22 C 6.865757 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831941 2.536958 9.801342 0.000000 25 C 2.089372 7.653762 5.590005 7.959511 0.000000 26 C 8.831373 3.022847 11.093198 1.402964 9.029190 27 C 8.055348 3.775693 9.774200 1.402382 7.837824 28 C 9.883819 4.406272 12.200369 2.424425 9.869629 29 C 9.194262 4.956927 11.009049 2.425332 8.787737 30 C 10.053193 5.215040 12.167414 2.801321 9.763614 31 C 11.285953 6.619655 13.438929 4.229597 10.848289 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813819 6.125283 4.665748 3.870579 34 H 2.644134 4.597201 5.107106 6.059881 4.134403 35 H 6.395688 4.867234 5.722398 4.890389 6.516175 36 H 6.130334 5.780774 4.311373 6.390273 6.561046 37 H 6.992464 4.639002 5.928883 5.348573 7.579846 38 H 3.676107 5.656107 5.115234 5.628938 3.138567 39 H 4.673291 7.271879 3.372147 7.420731 4.257632 40 H 5.014880 8.509361 2.162193 9.983301 6.292918 41 H 5.752472 9.428399 2.144692 9.837585 5.504524 42 H 1.081204 6.933268 5.138547 8.219844 3.149161 43 H 7.602233 1.080621 9.816620 2.946992 8.460025 44 H 3.135160 8.472855 6.176516 8.523572 1.081474 45 H 8.938742 2.724627 11.328470 2.165072 9.361484 46 H 7.495442 4.041940 8.879630 2.146510 7.179437 47 H 10.709680 5.065161 13.184783 3.407462 10.753447 48 H 9.557850 5.899373 11.170658 3.408667 8.934212 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701884 5.033298 6.817906 6.267554 7.067036 34 H 7.053711 6.561732 8.284140 7.868290 8.649470 35 H 6.246461 4.652239 7.182041 5.841670 7.013059 36 H 7.700587 6.336377 8.755502 7.577691 8.706256 37 H 6.539015 5.499018 7.627071 6.752652 7.724408 38 H 6.922311 5.333493 7.787596 6.409645 7.568122 39 H 8.795614 7.042530 9.686070 8.119181 9.389366 40 H 11.140721 10.255900 12.380699 11.587574 12.590581 41 H 11.208403 9.504660 12.145448 10.585476 11.866432 42 H 9.152789 8.599513 10.284857 9.794104 10.582098 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590797 8.255320 10.319912 9.086058 10.091676 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387727 3.255226 0.000000 34 H 10.014011 2.600323 1.779291 0.000000 35 H 8.253206 3.058780 4.263548 4.742528 0.000000 36 H 9.983781 2.497023 4.715378 4.521864 1.776177 37 H 9.030442 2.473889 4.856453 4.871169 1.774211 38 H 8.739415 4.031682 2.596255 3.461022 3.486425 39 H 10.539908 4.317399 4.524859 4.582935 3.537712 40 H 13.949304 4.492491 6.144176 4.647853 6.435120 41 H 13.012463 5.803935 6.595763 6.117199 5.550284 42 H 11.860650 4.892954 3.583635 2.543196 6.828781 43 H 6.630069 5.142330 4.653330 5.377856 5.923688 44 H 11.080711 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841122 5.852269 7.031735 6.730744 46 H 4.595074 5.569000 4.603955 6.095378 3.760382 47 H 2.674790 8.952424 7.677654 9.100727 8.212678 48 H 2.674674 8.044445 6.794629 8.420416 6.039895 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164094 4.705039 2.406571 0.000000 40 H 4.929339 6.131872 6.047393 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344261 4.655063 43 H 6.816022 5.599295 6.650645 8.332475 9.349277 44 H 7.244549 8.325996 3.662061 4.639135 7.108604 45 H 8.028957 6.785740 7.414478 9.288295 11.167956 46 H 5.482130 4.845342 4.478967 6.044097 9.511426 47 H 9.751565 8.559781 8.797384 10.735301 13.276251 48 H 7.808064 7.138999 6.533376 8.108677 11.938660 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473610 7.597079 0.000000 44 H 5.766184 4.166474 9.281415 0.000000 45 H 11.638148 9.138490 2.245586 10.004374 0.000000 46 H 8.497663 8.098924 4.796305 7.573870 4.297090 47 H 13.190347 11.064163 4.696871 11.209095 2.451697 48 H 10.539245 10.243444 6.345035 9.119120 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641566783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2952 317. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2306 1688. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000437 -0.000002904 -0.000001944 2 9 0.000000292 -0.000002231 -0.000000742 3 9 -0.000000118 0.000001185 -0.000000228 4 8 -0.000000191 0.000001371 0.000000575 5 7 0.000000005 -0.000000937 0.000002600 6 7 0.000000082 -0.000000206 -0.000001259 7 7 -0.000000283 0.000000304 0.000003551 8 7 -0.000000235 -0.000001066 0.000004879 9 7 -0.000000310 0.000002443 0.000000023 10 6 -0.000000006 0.000000053 0.000000073 11 6 0.000000150 -0.000000384 -0.000001555 12 6 0.000000081 -0.000001295 0.000001217 13 6 -0.000000019 0.000000337 -0.000000024 14 6 0.000000032 0.000001019 -0.000002655 15 6 0.000000191 -0.000000968 -0.000001539 16 6 0.000000116 -0.000000812 -0.000000365 17 6 -0.000000231 0.000001789 0.000000290 18 6 0.000000214 -0.000001051 -0.000001363 19 6 0.000000076 -0.000000555 -0.000000494 20 6 -0.000000260 0.000002090 0.000000249 21 6 0.000000008 -0.000001903 0.000003587 22 6 0.000000397 -0.000002555 -0.000001703 23 6 -0.000000089 0.000000919 -0.000000176 24 6 0.000000117 -0.000000329 -0.000001023 25 6 -0.000000135 0.000000045 0.000004693 26 6 0.000000167 -0.000001152 -0.000001175 27 6 -0.000000118 0.000001234 -0.000000657 28 6 0.000000069 -0.000000465 -0.000000817 29 6 -0.000000230 0.000001964 -0.000000444 30 6 -0.000000132 0.000001101 -0.000000481 31 6 -0.000000099 0.000001899 -0.000000267 32 1 0.000000255 -0.000001288 -0.000001997 33 1 0.000000081 -0.000001415 0.000001339 34 1 0.000000224 -0.000002388 0.000000809 35 1 -0.000000095 0.000001932 -0.000002263 36 1 -0.000000015 0.000001445 -0.000002710 37 1 0.000000135 0.000000682 -0.000003818 38 1 -0.000000249 0.000001396 0.000001683 39 1 -0.000000343 0.000002690 0.000000608 40 1 0.000000214 -0.000001471 -0.000000796 41 1 -0.000000395 0.000003227 0.000000492 42 1 0.000000139 -0.000002912 0.000003159 43 1 0.000000503 -0.000003487 -0.000001828 44 1 -0.000000448 0.000001053 0.000005641 45 1 0.000000356 -0.000002364 -0.000001444 46 1 -0.000000182 0.000001882 -0.000000620 47 1 0.000000192 -0.000001097 -0.000000954 48 1 -0.000000349 0.000003174 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001528 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 0.000000019 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.09013442D-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= 6.91405995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 -0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08570 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09579 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98434 D11 1.10212 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-0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000018 0.000004 NO Predicted change in Energy=-2.819880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699193 2.560522 2 9 0 -3.564202 -1.141123 1.726124 3 9 0 -6.997824 -1.095864 -1.446823 4 8 0 -0.865132 0.299090 -1.248622 5 7 0 -2.138678 2.031017 0.744885 6 7 0 1.551829 -1.018685 0.226087 7 7 0 -1.836894 2.740392 -0.362847 8 7 0 -3.519351 3.728123 0.763265 9 7 0 8.662019 0.908806 -1.677666 10 6 0 -1.555349 -0.206459 -0.134778 11 6 0 -0.883256 -1.559375 0.254242 12 6 0 -1.436219 0.798083 1.034073 13 6 0 -3.029947 -0.451159 -0.476841 14 6 0 -0.800262 -2.502919 -0.946752 15 6 0 0.480487 -1.380396 0.864392 16 6 0 -3.962136 -0.902164 0.458145 17 6 0 -3.507674 -0.230957 -1.770223 18 6 0 2.651607 -0.963628 1.052165 19 6 0 -5.296487 -1.126411 0.164187 20 6 0 -4.838467 -0.442004 -2.116405 21 6 0 -3.143246 2.630373 1.400097 22 6 0 2.402607 -1.301815 2.359323 23 6 0 -5.711749 -0.886724 -1.136786 24 6 0 3.948690 -0.565169 0.487656 25 6 0 -2.694750 3.745796 -0.308751 26 6 0 5.110019 -0.509887 1.272872 27 6 0 4.036700 -0.229466 -0.871105 28 6 0 6.322533 -0.131860 0.722061 29 6 0 5.244339 0.150049 -1.433800 30 6 0 6.396688 0.200990 -0.638267 31 6 0 7.645455 0.591204 -1.211233 32 1 0 -1.524015 -2.012511 1.016888 33 1 0 -0.379403 1.029947 1.189487 34 1 0 -1.852703 0.390292 1.955061 35 1 0 -0.145847 -2.084474 -1.712875 36 1 0 -1.791231 -2.664041 -1.378780 37 1 0 -0.399247 -3.470735 -0.634963 38 1 0 -1.068402 1.252690 -1.303745 39 1 0 -2.801782 0.108802 -2.519680 40 1 0 -5.983363 -1.475460 0.925905 41 1 0 -5.196843 -0.267920 -3.124664 42 1 0 -3.555729 2.243205 2.321488 43 1 0 3.085092 -1.341503 3.196211 44 1 0 -2.716496 4.514505 -1.069145 45 1 0 5.073585 -0.764772 2.326760 46 1 0 3.139872 -0.270707 -1.478715 47 1 0 7.214272 -0.092917 1.338387 48 1 0 5.301296 0.407753 -2.486044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430606 0.000000 3 F 8.744715 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055922 3.613505 6.179989 2.931818 0.000000 6 N 2.560020 5.332811 8.712126 3.122979 4.815566 7 N 5.912207 4.734295 6.521278 2.772882 1.349577 8 N 7.136064 4.963735 6.344691 4.780254 2.187867 9 N 9.345861 12.855678 15.789321 9.556278 11.125788 10 C 3.848769 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653929 2.961041 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417632 2.906574 14 C 3.918412 4.078985 6.374923 2.818970 5.020913 15 C 1.746932 4.142384 7.832484 3.015990 4.302563 16 C 5.222135 1.350269 3.589125 3.734635 3.465655 17 C 6.248919 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254758 9.968647 4.388112 5.657663 19 C 6.530306 2.332525 2.343253 4.864667 4.503145 20 C 7.395839 4.108229 2.353443 4.133964 4.646684 21 C 5.937875 3.808895 6.070220 4.200047 1.340778 22 C 1.710430 6.002464 10.143829 5.124284 5.859816 23 C 7.489978 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636037 11.128791 5.189845 6.622869 25 C 7.053732 5.364572 6.576726 4.013806 2.088021 26 C 4.698073 8.708961 12.423364 6.535657 7.699258 27 C 4.973001 8.083961 11.083447 4.944679 6.771742 28 C 6.072589 9.988707 13.530161 7.465376 8.733307 29 C 6.289888 9.446832 12.305406 6.114094 7.924245 30 C 6.761257 10.325257 13.481414 7.288085 8.838245 31 C 8.185533 11.716886 14.742025 8.515681 10.081107 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256714 3.891589 7.434561 2.591227 2.072404 34 H 3.393051 2.308002 6.344583 3.353684 2.058709 35 H 4.383497 4.939816 6.928039 2.532643 5.191265 36 H 4.786746 3.886276 5.438053 3.107209 5.164711 37 H 3.830534 4.584622 7.059769 3.847753 5.932863 38 H 5.192022 4.597767 6.379203 0.976581 2.438886 39 H 6.457624 4.491152 4.495443 2.324308 3.846037 40 H 6.933703 2.569917 2.608268 5.837284 5.206703 41 H 8.351586 5.192123 2.596954 4.754446 5.441589 42 H 5.843731 3.436307 6.098981 4.874893 2.130430 43 H 2.445228 6.812812 11.103301 6.168659 6.683611 44 H 7.988077 6.365396 7.067436 4.607546 3.129264 45 H 4.428418 8.666819 12.651816 7.013096 7.895283 46 H 4.905284 7.481526 10.171272 4.051873 6.172959 47 H 6.770906 10.836262 14.517127 8.492530 9.609424 48 H 7.114107 9.936721 12.434194 6.290298 8.272067 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608830 10.738279 12.739406 0.000000 10 C 3.231794 2.969042 4.488286 10.393215 0.000000 11 C 2.494549 4.447271 5.930070 10.046714 1.559945 12 C 3.589140 2.425797 3.605261 10.456587 1.545803 13 C 4.669996 3.409159 4.386772 11.831887 1.533403 14 C 3.018416 5.376603 7.010241 10.085081 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520076 4.296382 4.661406 12.930993 2.574527 17 C 5.495847 3.687970 4.700320 12.223299 2.546930 18 C 1.376571 5.989045 7.757364 6.861708 4.436284 19 C 6.849443 5.215239 5.204191 14.225836 3.864169 20 C 6.830499 4.712966 5.236652 13.574988 3.842030 21 C 6.061159 2.196960 1.323656 12.320742 3.595118 22 C 2.314018 6.459336 7.932040 7.769450 4.804764 23 C 7.391509 5.363716 5.451020 14.495575 4.329254 24 C 2.453372 6.717371 8.618581 5.392281 5.550724 25 C 6.404668 1.322755 1.352588 11.785527 4.116894 26 C 3.743708 7.842161 9.627380 4.830638 6.819141 27 C 2.828653 6.601324 8.684905 4.831126 5.640365 28 C 4.877711 8.717976 10.571842 3.509255 7.924693 29 C 4.213762 7.615818 9.717611 3.509376 6.931833 30 C 5.070243 8.620689 10.617569 2.590961 7.978371 31 C 6.464511 9.759800 11.764003 1.162684 9.297839 32 H 3.327743 4.958997 6.082809 10.933892 2.142228 33 H 2.975684 2.731234 4.161861 9.485913 2.159913 34 H 4.070063 3.300896 3.916529 11.136649 2.193617 35 H 2.788832 5.287868 7.162268 9.302659 2.829140 36 H 4.056950 5.499282 6.959491 11.051018 2.764579 37 H 3.249715 6.381142 7.969544 10.118011 3.498893 38 H 3.790138 1.920709 4.050610 9.743673 1.932024 39 H 5.269192 3.536693 4.938837 11.522488 2.709380 40 H 7.581393 6.052066 5.759781 15.064877 4.726809 41 H 7.572038 5.288368 5.822227 13.983796 4.712078 42 H 6.412315 3.226026 2.152757 12.924674 4.004449 43 H 3.358086 7.318108 8.674041 7.740845 5.823873 44 H 7.107209 2.102387 2.149581 11.951651 4.950636 45 H 4.108535 8.202126 9.821871 5.631443 7.093211 46 H 2.446978 5.922844 8.084699 5.650216 4.884199 47 H 5.844444 9.635634 11.407970 3.492276 8.893220 48 H 4.842404 7.804032 9.969286 3.492706 7.274564 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812296 4.486719 17 C 3.570815 3.635096 1.396263 3.629049 4.916079 18 C 3.672444 4.451323 5.905974 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744700 4.799856 2.441106 4.682153 6.169036 21 C 4.896379 2.530849 3.609927 6.111298 5.431822 22 C 3.910831 4.571919 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174060 6.526271 24 C 4.938686 5.581601 7.045893 5.325875 3.582590 25 C 5.634120 3.475066 4.213673 6.560684 6.142983 26 C 6.169147 6.679899 8.326103 6.620448 4.728341 27 C 5.219294 5.885440 7.081107 5.345139 4.121072 28 C 7.360709 7.820510 9.434415 7.690323 5.975667 29 C 6.581720 7.151238 8.351109 6.619113 5.506199 30 C 7.542747 8.031667 9.450544 7.694308 6.305568 31 C 8.916923 9.357404 10.751281 8.998538 7.715710 32 H 1.094319 2.812017 2.633794 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718733 38 H 3.220142 2.409844 2.726634 3.782056 3.746067 39 H 3.762738 3.868983 2.130447 3.647091 4.943980 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629556 5.707341 3.426366 5.391516 7.027251 42 H 5.086771 2.870215 3.920037 6.387463 5.616463 43 H 4.944738 5.449305 7.188721 5.797327 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979192 45 H 6.356939 6.818439 8.580545 6.945438 4.859430 46 H 4.566110 5.328886 6.253237 4.559651 3.714012 47 H 8.300351 8.701580 10.409967 8.675410 6.872127 48 H 7.044674 7.611681 8.613026 6.933285 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814647 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746555 4.286134 6.827753 4.503038 4.967802 22 C 6.654634 7.289122 1.372965 8.007836 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797889 1.469647 9.267843 9.165720 25 C 4.878311 4.314082 7.253571 5.543564 5.039921 26 C 9.117109 9.143460 2.509658 10.483542 10.510194 27 C 8.136388 7.597762 2.481218 9.433171 8.964626 28 C 10.316852 10.141709 3.778426 11.674843 11.520460 29 C 9.457579 8.766760 3.760659 10.737408 10.123214 30 C 10.474937 9.978190 4.270776 11.795603 11.350200 31 C 11.821723 11.197352 5.699034 13.127674 12.559266 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742718 34 H 2.891523 4.123422 4.789272 4.167405 5.117063 35 H 4.547005 3.839361 4.089925 5.565100 4.988109 36 H 3.345345 3.003215 5.342256 4.126969 3.842810 37 H 4.526215 4.631122 4.294146 5.487937 5.574455 38 H 4.015140 2.892898 4.929588 5.068693 4.212576 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678391 4.781828 7.101125 4.363313 5.343281 43 H 7.573206 8.328465 2.219827 8.915733 9.582054 44 H 5.764072 4.861777 7.957790 6.324349 5.492403 45 H 9.227939 9.524086 2.744105 10.599334 10.867137 46 H 7.388416 6.654053 2.669062 8.637332 8.005616 47 H 11.240188 11.164347 4.653813 12.608170 12.542965 48 H 9.807920 8.861055 4.628224 11.031336 10.182019 21 22 23 24 25 21 C 0.000000 22 C 6.865763 0.000000 23 C 5.040135 8.845216 0.000000 24 C 7.831959 2.536958 9.801341 0.000000 25 C 2.089372 7.653760 5.590006 7.959521 0.000000 26 C 8.831410 3.022847 11.093202 1.402964 9.029219 27 C 8.055349 3.775693 9.774192 1.402382 7.837816 28 C 9.883857 4.406273 12.200372 2.424425 9.869660 29 C 9.194268 4.956927 11.009041 2.425332 8.787734 30 C 10.053216 5.215040 12.167411 2.801321 9.763630 31 C 11.285978 6.619656 13.438925 4.229598 10.848307 32 H 4.932051 4.210176 4.841779 5.685541 6.023789 33 H 3.200710 3.813819 6.125283 4.665764 3.870579 34 H 2.644134 4.597208 5.107105 6.059896 4.134403 35 H 6.395685 4.867234 5.722390 4.890384 6.516174 36 H 6.130328 5.780774 4.311366 6.390269 6.561046 37 H 6.992461 4.639002 5.928880 5.348564 7.579846 38 H 3.676105 5.656100 5.115236 5.628937 3.138566 39 H 4.673282 7.271875 3.372147 7.420726 4.257627 40 H 5.014877 8.509368 2.162193 9.983304 6.292921 41 H 5.752463 9.428398 2.144692 9.837580 5.504521 42 H 1.081204 6.933279 5.138535 8.219866 3.149161 43 H 7.602237 1.080621 9.816623 2.946992 8.460020 44 H 3.135160 8.472850 6.176519 8.523580 1.081474 45 H 8.938792 2.724628 11.328479 2.165072 9.361526 46 H 7.495425 4.041939 8.879616 2.146510 7.179410 47 H 10.709729 5.065162 13.184788 3.407462 10.753488 48 H 9.557845 5.899373 11.170645 3.408667 8.934197 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137208 8.074162 7.516193 8.389080 33 H 5.701912 5.033302 6.817934 6.267562 7.067055 34 H 7.053737 6.561736 8.284167 7.868297 8.649488 35 H 6.246450 4.652239 7.182030 5.841668 7.013051 36 H 7.700577 6.336376 8.755492 7.577689 8.706249 37 H 6.538996 5.499019 7.627052 6.752650 7.724396 38 H 6.922320 5.333481 7.787604 6.409636 7.568124 39 H 8.795614 7.042517 9.686068 8.119169 9.389359 40 H 11.140730 10.255897 12.380707 11.587571 12.590583 41 H 11.208403 9.504647 12.145445 10.585462 11.866424 42 H 9.152830 8.599519 10.284899 9.794115 10.582126 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590824 8.255309 10.319940 9.086052 10.091689 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387747 3.255223 0.000000 34 H 10.014029 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263552 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521861 1.776177 37 H 9.030429 2.473890 4.856454 4.871169 1.774211 38 H 8.739417 4.031682 2.596254 3.461022 3.486426 39 H 10.539900 4.317402 4.524858 4.582934 3.537709 40 H 13.949306 4.492492 6.144177 4.647854 6.435112 41 H 13.012453 5.803939 6.595762 6.117198 5.550278 42 H 11.860680 4.892950 3.583638 2.543197 6.828777 43 H 6.630070 5.142331 4.653326 5.377861 5.923690 44 H 11.080726 6.955248 4.765035 5.186626 7.111199 45 H 4.579365 6.841121 5.852306 7.031771 6.730731 46 H 4.595075 5.569000 4.603944 6.095371 3.760390 47 H 2.674790 8.952423 7.677689 9.100760 8.212665 48 H 2.674674 8.044444 6.794630 8.420417 6.039896 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164099 4.705041 2.406571 0.000000 40 H 4.929328 6.131867 6.047395 4.950192 0.000000 41 H 4.515274 6.282799 4.761516 2.498849 4.299288 42 H 6.394255 7.166106 4.506687 5.344251 4.655054 43 H 6.816023 5.599298 6.650635 8.332471 9.349284 44 H 7.244550 8.325995 3.662060 4.639131 7.108609 45 H 8.028944 6.785714 7.414494 9.288300 11.167971 46 H 5.482136 4.845354 4.478942 6.044079 9.511417 47 H 9.751552 8.559757 8.797398 10.735302 13.276263 48 H 7.808065 7.139002 6.533360 8.108660 11.938652 41 42 43 44 45 41 H 0.000000 42 H 6.217682 0.000000 43 H 10.473609 7.597089 0.000000 44 H 5.766183 4.166474 9.281407 0.000000 45 H 11.638152 9.138545 2.245588 10.004414 0.000000 46 H 8.497646 8.098911 4.796304 7.573840 4.297090 47 H 13.190347 11.064216 4.696872 11.209135 2.451697 48 H 10.539226 10.243443 6.345036 9.119100 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640843306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2616. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2479 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3065 371. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000431 -0.000002899 -0.000001932 2 9 0.000000300 -0.000002224 -0.000000722 3 9 -0.000000111 0.000001194 -0.000000220 4 8 -0.000000191 0.000001319 0.000000546 5 7 -0.000000052 -0.000001155 0.000002865 6 7 0.000000104 -0.000000113 -0.000001256 7 7 -0.000000171 0.000000272 0.000003409 8 7 0.000000012 -0.000001205 0.000004804 9 7 -0.000000228 0.000002485 -0.000000011 10 6 0.000000011 -0.000000009 0.000000083 11 6 0.000000092 -0.000000341 -0.000001574 12 6 0.000000080 -0.000001324 0.000001217 13 6 -0.000000051 0.000000330 -0.000000009 14 6 0.000000037 0.000000989 -0.000002663 15 6 0.000000221 -0.000001036 -0.000001529 16 6 0.000000092 -0.000000803 -0.000000423 17 6 -0.000000223 0.000001776 0.000000309 18 6 0.000000152 -0.000001074 -0.000001333 19 6 0.000000123 -0.000000540 -0.000000475 20 6 -0.000000251 0.000002096 0.000000235 21 6 -0.000000029 -0.000001684 0.000003479 22 6 0.000000393 -0.000002607 -0.000001693 23 6 -0.000000118 0.000000915 -0.000000158 24 6 0.000000087 -0.000000322 -0.000001093 25 6 -0.000000500 0.000000311 0.000004832 26 6 0.000000245 -0.000001141 -0.000001127 27 6 -0.000000060 0.000001244 -0.000000752 28 6 0.000000146 -0.000000394 -0.000000973 29 6 -0.000000132 0.000001942 -0.000000347 30 6 -0.000000040 0.000001155 -0.000000537 31 6 -0.000000434 0.000001773 -0.000000110 32 1 0.000000268 -0.000001275 -0.000002003 33 1 0.000000097 -0.000001395 0.000001341 34 1 0.000000230 -0.000002377 0.000000791 35 1 -0.000000093 0.000001938 -0.000002261 36 1 -0.000000014 0.000001445 -0.000002710 37 1 0.000000134 0.000000683 -0.000003817 38 1 -0.000000270 0.000001420 0.000001691 39 1 -0.000000330 0.000002686 0.000000593 40 1 0.000000211 -0.000001464 -0.000000797 41 1 -0.000000400 0.000003229 0.000000474 42 1 0.000000189 -0.000002911 0.000003128 43 1 0.000000498 -0.000003488 -0.000001848 44 1 -0.000000418 0.000000992 0.000005648 45 1 0.000000349 -0.000002340 -0.000001416 46 1 -0.000000172 0.000001849 -0.000000609 47 1 0.000000149 -0.000001067 -0.000000938 48 1 -0.000000365 0.000003143 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000042 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -5.32D-11 DEPred=-2.82D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-3.43740358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13846 0.86154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 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0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 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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=-1.323426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699193 2.560518 2 9 0 -3.564201 -1.141129 1.726122 3 9 0 -6.997825 -1.095862 -1.446823 4 8 0 -0.865133 0.299095 -1.248622 5 7 0 -2.138680 2.031015 0.744891 6 7 0 1.551830 -1.018685 0.226083 7 7 0 -1.836898 2.740393 -0.362840 8 7 0 -3.519352 3.728121 0.763278 9 7 0 8.662024 0.908796 -1.677664 10 6 0 -1.555350 -0.206458 -0.134778 11 6 0 -0.883255 -1.559375 0.254237 12 6 0 -1.436220 0.798081 1.034075 13 6 0 -3.029947 -0.451158 -0.476841 14 6 0 -0.800261 -2.502915 -0.946760 15 6 0 0.480488 -1.380397 0.864387 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507675 -0.230952 -1.770222 18 6 0 2.651607 -0.963627 1.052162 19 6 0 -5.296487 -1.126413 0.164185 20 6 0 -4.838469 -0.441999 -2.116405 21 6 0 -3.143246 2.630370 1.400107 22 6 0 2.402606 -1.301814 2.359320 23 6 0 -5.711750 -0.886722 -1.136787 24 6 0 3.948690 -0.565169 0.487654 25 6 0 -2.694754 3.745797 -0.308739 26 6 0 5.110013 -0.509859 1.272878 27 6 0 4.036708 -0.229495 -0.871114 28 6 0 6.322528 -0.131834 0.722068 29 6 0 5.244349 0.150016 -1.433807 30 6 0 6.396691 0.200985 -0.638267 31 6 0 7.645459 0.591197 -1.211232 32 1 0 -1.524014 -2.012513 1.016882 33 1 0 -0.379404 1.029945 1.189489 34 1 0 -1.852704 0.390287 1.955062 35 1 0 -0.145846 -2.084468 -1.712882 36 1 0 -1.791230 -2.664036 -1.378789 37 1 0 -0.399246 -3.470731 -0.634973 38 1 0 -1.068404 1.252695 -1.303741 39 1 0 -2.801784 0.108810 -2.519679 40 1 0 -5.983363 -1.475464 0.925903 41 1 0 -5.196846 -0.267911 -3.124663 42 1 0 -3.555727 2.243200 2.321497 43 1 0 3.085091 -1.341504 3.196208 44 1 0 -2.716500 4.514508 -1.069131 45 1 0 5.073572 -0.764718 2.326773 46 1 0 3.139886 -0.270758 -1.478730 47 1 0 7.214262 -0.092869 1.338400 48 1 0 5.301311 0.407697 -2.486058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055917 3.613506 6.179989 2.931819 0.000000 6 N 2.560020 5.332812 8.712127 3.122981 4.815568 7 N 5.912203 4.734295 6.521276 2.772881 1.349577 8 N 7.136059 4.963736 6.344693 4.780255 2.187867 9 N 9.345861 12.855681 15.789326 9.556283 11.125797 10 C 3.848767 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653925 2.961041 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078985 6.374924 2.818970 5.020913 15 C 1.746932 4.142383 7.832484 3.015990 4.302563 16 C 5.222133 1.350269 3.589125 3.734635 3.465656 17 C 6.248918 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254757 9.968648 4.388113 5.657662 19 C 6.530304 2.332526 2.343253 4.864667 4.503145 20 C 7.395838 4.108229 2.353443 4.133964 4.646684 21 C 5.937870 3.808897 6.070222 4.200048 1.340778 22 C 1.710430 6.002462 10.143828 5.124283 5.859813 23 C 7.489977 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636037 11.128793 5.189846 6.622871 25 C 7.053728 5.364573 6.576725 4.013807 2.088021 26 C 4.698072 8.708957 12.423362 6.535652 7.699244 27 C 4.973002 8.083967 11.083454 4.944691 6.771765 28 C 6.072588 9.988704 13.530160 7.465373 8.733297 29 C 6.289889 9.446839 12.305413 6.114106 7.924266 30 C 6.761257 10.325259 13.481417 7.288089 8.838251 31 C 8.185533 11.716888 14.742029 8.515686 10.081114 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256710 3.891589 7.434560 2.591227 2.072404 34 H 3.393047 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939816 6.928040 2.532643 5.191265 36 H 4.786748 3.886276 5.438054 3.107208 5.164711 37 H 3.830537 4.584622 7.059770 3.847753 5.932863 38 H 5.192020 4.597767 6.379202 0.976581 2.438886 39 H 6.457623 4.491152 4.495443 2.324308 3.846036 40 H 6.933701 2.569917 2.608268 5.837284 5.206703 41 H 8.351585 5.192123 2.596954 4.754446 5.441589 42 H 5.843725 3.436310 6.098984 4.874894 2.130430 43 H 2.445228 6.812810 11.103300 6.168658 6.683608 44 H 7.988073 6.365396 7.067435 4.607546 3.129264 45 H 4.428417 8.666810 12.651810 7.013085 7.895255 46 H 4.905285 7.481537 10.171282 4.051896 6.172998 47 H 6.770906 10.836256 14.517124 8.492523 9.609405 48 H 7.114107 9.936731 12.434204 6.290317 8.272101 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608831 10.738290 12.739416 0.000000 10 C 3.231795 2.969042 4.488287 10.393220 0.000000 11 C 2.494549 4.447271 5.930071 10.046714 1.559945 12 C 3.589141 2.425797 3.605261 10.456593 1.545803 13 C 4.669997 3.409159 4.386774 11.831891 1.533403 14 C 3.018415 5.376603 7.010242 10.085080 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520077 4.296381 4.661408 12.930997 2.574527 17 C 5.495848 3.687969 4.700321 12.223305 2.546930 18 C 1.376571 5.989045 7.757363 6.861708 4.436284 19 C 6.849443 5.215238 5.204193 14.225840 3.864169 20 C 6.830500 4.712964 5.236654 13.574993 3.842030 21 C 6.061161 2.196960 1.323656 12.320751 3.595118 22 C 2.314018 6.459333 7.932036 7.769450 4.804763 23 C 7.391510 5.363715 5.451022 14.495579 4.329254 24 C 2.453372 6.717374 8.618583 5.392281 5.550725 25 C 6.404670 1.322755 1.352588 11.785539 4.116894 26 C 3.743709 7.842148 9.627363 4.830638 6.819136 27 C 2.828654 6.601350 8.684930 4.831126 5.640375 28 C 4.877711 8.717967 10.571828 3.509255 7.924690 29 C 4.213763 7.615844 9.717637 3.509376 6.931843 30 C 5.070244 8.620698 10.617576 2.590961 7.978374 31 C 6.464512 9.759810 11.764012 1.162684 9.297843 32 H 3.327743 4.958996 6.082809 10.933893 2.142228 33 H 2.975686 2.731235 4.161860 9.485920 2.159913 34 H 4.070064 3.300896 3.916529 11.136654 2.193617 35 H 2.788831 5.287868 7.162269 9.302658 2.829140 36 H 4.056949 5.499281 6.959492 11.051017 2.764578 37 H 3.249714 6.381141 7.969545 10.118008 3.498893 38 H 3.790140 1.920709 4.050611 9.743681 1.932024 39 H 5.269194 3.536692 4.938839 11.522494 2.709380 40 H 7.581393 6.052065 5.759783 15.064881 4.726809 41 H 7.572039 5.288366 5.822229 13.983802 4.712078 42 H 6.412316 3.226026 2.152757 12.924681 4.004450 43 H 3.358086 7.318106 8.674037 7.740844 5.823872 44 H 7.107211 2.102387 2.149581 11.951665 4.950637 45 H 4.108536 8.202098 9.821836 5.631443 7.093200 46 H 2.446978 5.922889 8.084744 5.650216 4.884217 47 H 5.844444 9.635616 11.407945 3.492276 8.893214 48 H 4.842405 7.804073 9.969328 3.492706 7.274579 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570815 3.635095 1.396263 3.629049 4.916079 18 C 3.672444 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744700 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571917 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174061 6.526271 24 C 4.938687 5.581603 7.045895 5.325875 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142983 26 C 6.169148 6.679888 8.326099 6.620454 4.728341 27 C 5.219294 5.885457 7.081116 5.345132 4.121073 28 C 7.360710 7.820503 9.434413 7.690328 5.975667 29 C 6.581721 7.151254 8.351118 6.619107 5.506200 30 C 7.542748 8.031672 9.450548 7.694307 6.305569 31 C 8.916923 9.357409 10.751285 8.998537 7.715711 32 H 1.094319 2.812017 2.633794 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629556 5.707341 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920039 6.387465 5.616462 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979192 45 H 6.356939 6.818416 8.580536 6.945449 4.859429 46 H 4.566111 5.328917 6.253252 4.559636 3.714013 47 H 8.300352 8.701566 10.409962 8.675417 6.872127 48 H 7.044675 7.611706 8.613039 6.933274 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814647 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746557 4.286135 6.827752 4.503040 4.967804 22 C 6.654633 7.289121 1.372965 8.007834 8.555966 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797890 1.469647 9.267843 9.165722 25 C 4.878312 4.314083 7.253571 5.543564 5.039921 26 C 9.117105 9.143457 2.509658 10.483539 10.510192 27 C 8.136395 7.597771 2.481219 9.433177 8.964634 28 C 10.316849 10.141708 3.778426 11.674841 11.520459 29 C 9.457586 8.766769 3.760659 10.737414 10.123222 30 C 10.474939 9.978194 4.270776 11.795606 11.350204 31 C 11.821726 11.197357 5.699034 13.127677 12.559270 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742718 34 H 2.891523 4.123422 4.789272 4.167404 5.117063 35 H 4.547005 3.839362 4.089926 5.565101 4.988110 36 H 3.345345 3.003215 5.342257 4.126969 3.842810 37 H 4.526214 4.631122 4.294147 5.487937 5.574456 38 H 4.015140 2.892898 4.929589 5.068693 4.212576 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678394 4.781831 7.101123 4.363316 5.343284 43 H 7.573205 8.328464 2.219827 8.915731 9.582054 44 H 5.764073 4.861777 7.957790 6.324349 5.492403 45 H 9.227930 9.524079 2.744105 10.599326 10.867130 46 H 7.388428 6.654068 2.669063 8.637343 8.005629 47 H 11.240182 11.164343 4.653813 12.608165 12.542962 48 H 9.807931 8.861068 4.628224 11.031346 10.182031 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831960 2.536957 9.801342 0.000000 25 C 2.089372 7.653757 5.590006 7.959524 0.000000 26 C 8.831393 3.022847 11.093199 1.402964 9.029203 27 C 8.055372 3.775693 9.774199 1.402382 7.837843 28 C 9.883844 4.406272 12.200370 2.424425 9.869648 29 C 9.194290 4.956927 11.009048 2.425332 8.787762 30 C 10.053222 5.215040 12.167414 2.801321 9.763639 31 C 11.285986 6.619655 13.438929 4.229598 10.848317 32 H 4.932052 4.210176 4.841779 5.685541 6.023789 33 H 3.200709 3.813816 6.125282 4.665765 3.870579 34 H 2.644134 4.597205 5.107105 6.059897 4.134403 35 H 6.395686 4.867235 5.722391 4.890384 6.516175 36 H 6.130329 5.780775 4.311367 6.390269 6.561046 37 H 6.992462 4.639005 5.928880 5.348563 7.579846 38 H 3.676105 5.656098 5.115236 5.628940 3.138566 39 H 4.673284 7.271875 3.372147 7.420728 4.257627 40 H 5.014879 8.509366 2.162193 9.983305 6.292922 41 H 5.752464 9.428398 2.144692 9.837582 5.504521 42 H 1.081204 6.933274 5.138538 8.219866 3.149161 43 H 7.602233 1.080621 9.816622 2.946992 8.460017 44 H 3.135160 8.472847 6.176519 8.523583 1.081474 45 H 8.938760 2.724627 11.328473 2.165072 9.361493 46 H 7.495464 4.041940 8.879628 2.146511 7.179457 47 H 10.709706 5.065161 13.184784 3.407462 10.753465 48 H 9.557881 5.899373 11.170656 3.408667 8.934242 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074162 7.516193 8.389080 33 H 5.701899 5.033322 6.817926 6.267580 7.067060 34 H 7.053727 6.561751 8.284160 7.868311 8.649491 35 H 6.246456 4.652231 7.182035 5.841661 7.013051 36 H 7.700583 6.336370 8.755496 7.577683 8.706248 37 H 6.539006 5.499005 7.627060 6.752637 7.724394 38 H 6.922312 5.333500 7.787599 6.409654 7.568130 39 H 8.795611 7.042527 9.686067 8.119179 9.389363 40 H 11.140726 10.255902 12.380704 11.587577 12.590585 41 H 11.208401 9.504655 12.145445 10.585471 11.866428 42 H 9.152813 8.599539 10.284886 9.794135 10.582130 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590807 8.255338 10.319928 9.086083 10.091698 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387753 3.255223 0.000000 34 H 10.014034 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263552 4.742530 0.000000 36 H 9.983772 2.497023 4.715379 4.521861 1.776177 37 H 9.030427 2.473889 4.856454 4.871169 1.774211 38 H 8.739425 4.031682 2.596254 3.461022 3.486426 39 H 10.539906 4.317403 4.524858 4.582934 3.537710 40 H 13.949309 4.492492 6.144177 4.647853 6.435112 41 H 13.012458 5.803940 6.595762 6.117198 5.550279 42 H 11.860686 4.892951 3.583637 2.543196 6.828778 43 H 6.630069 5.142331 4.653324 5.377859 5.923690 44 H 11.080738 6.955248 4.765035 5.186626 7.111199 45 H 4.579365 6.841122 5.852280 7.031750 6.730741 46 H 4.595074 5.568999 4.603979 6.095396 3.760373 47 H 2.674790 8.952424 7.677673 9.100747 8.212672 48 H 2.674674 8.044443 6.794657 8.420438 6.039885 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164099 4.705041 2.406571 0.000000 40 H 4.929329 6.131867 6.047395 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394257 7.166108 4.506687 5.344253 4.655057 43 H 6.816024 5.599300 6.650634 8.332470 9.349283 44 H 7.244550 8.325996 3.662060 4.639131 7.108609 45 H 8.028954 6.785734 7.414476 9.288292 11.167963 46 H 5.482123 4.845328 4.478977 6.044095 9.511427 47 H 9.751559 8.559770 8.797387 10.735298 13.276258 48 H 7.808055 7.138982 6.533389 8.108675 11.938662 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473609 7.597084 0.000000 44 H 5.766182 4.166474 9.281404 0.000000 45 H 11.638146 9.138512 2.245586 10.004380 0.000000 46 H 8.497658 8.098947 4.796305 7.573889 4.297090 47 H 13.190344 11.064193 4.696871 11.209111 2.451697 48 H 10.539239 10.243475 6.345036 9.119149 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639228427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2075 124. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000002914 -0.000001941 2 9 0.000000290 -0.000002225 -0.000000730 3 9 -0.000000141 0.000001186 -0.000000233 4 8 -0.000000212 0.000001345 0.000000563 5 7 -0.000000044 -0.000001081 0.000002783 6 7 0.000000095 -0.000000165 -0.000001258 7 7 -0.000000209 0.000000236 0.000003524 8 7 -0.000000098 -0.000001128 0.000004790 9 7 -0.000000250 0.000002476 -0.000000005 10 6 0.000000001 0.000000020 0.000000067 11 6 0.000000105 -0.000000369 -0.000001554 12 6 0.000000060 -0.000001265 0.000001217 13 6 -0.000000080 0.000000320 0.000000004 14 6 0.000000030 0.000000991 -0.000002655 15 6 0.000000207 -0.000000981 -0.000001541 16 6 0.000000133 -0.000000785 -0.000000459 17 6 -0.000000199 0.000001775 0.000000346 18 6 0.000000180 -0.000001073 -0.000001323 19 6 0.000000119 -0.000000548 -0.000000469 20 6 -0.000000244 0.000002099 0.000000223 21 6 0.000000066 -0.000001813 0.000003491 22 6 0.000000376 -0.000002581 -0.000001691 23 6 -0.000000093 0.000000913 -0.000000145 24 6 0.000000069 -0.000000326 -0.000001111 25 6 -0.000000397 0.000000264 0.000004782 26 6 0.000000232 -0.000001151 -0.000001136 27 6 -0.000000085 0.000001241 -0.000000705 28 6 0.000000138 -0.000000432 -0.000000912 29 6 -0.000000178 0.000001961 -0.000000378 30 6 -0.000000088 0.000001139 -0.000000527 31 6 -0.000000303 0.000001815 -0.000000166 32 1 0.000000267 -0.000001283 -0.000002004 33 1 0.000000085 -0.000001407 0.000001336 34 1 0.000000234 -0.000002377 0.000000789 35 1 -0.000000091 0.000001938 -0.000002263 36 1 -0.000000009 0.000001443 -0.000002708 37 1 0.000000139 0.000000680 -0.000003819 38 1 -0.000000257 0.000001405 0.000001677 39 1 -0.000000338 0.000002688 0.000000594 40 1 0.000000211 -0.000001466 -0.000000796 41 1 -0.000000401 0.000003228 0.000000477 42 1 0.000000165 -0.000002911 0.000003142 43 1 0.000000494 -0.000003483 -0.000001849 44 1 -0.000000428 0.000001008 0.000005650 45 1 0.000000352 -0.000002363 -0.000001420 46 1 -0.000000170 0.000001877 -0.000000600 47 1 0.000000166 -0.000001091 -0.000000948 48 1 -0.000000357 0.000003167 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000016 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= 6.82D-12 DEPred=-1.32D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.19541428D-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: 0.95040 0.04960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 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-0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D105 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D106 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 -0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 -0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.137399D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699211 2.560514 2 9 0 -3.564199 -1.141121 1.726126 3 9 0 -6.997830 -1.095855 -1.446812 4 8 0 -0.865135 0.299087 -1.248629 5 7 0 -2.138671 2.031015 0.744884 6 7 0 1.551828 -1.018687 0.226082 7 7 0 -1.836892 2.740389 -0.362850 8 7 0 -3.519337 3.728126 0.763273 9 7 0 8.662018 0.908819 -1.677654 10 6 0 -1.555349 -0.206461 -0.134782 11 6 0 -0.883257 -1.559379 0.254234 12 6 0 -1.436214 0.798079 1.034069 13 6 0 -3.029948 -0.451159 -0.476841 14 6 0 -0.800265 -2.502922 -0.946761 15 6 0 0.480486 -1.380403 0.864385 16 6 0 -3.962136 -0.902161 0.458147 17 6 0 -3.507678 -0.230956 -1.770222 18 6 0 2.651605 -0.963633 1.052161 19 6 0 -5.296488 -1.126405 0.164193 20 6 0 -4.838473 -0.442000 -2.116400 21 6 0 -3.143232 2.630375 1.400103 22 6 0 2.402605 -1.301830 2.359317 23 6 0 -5.711753 -0.886718 -1.136779 24 6 0 3.948688 -0.565170 0.487656 25 6 0 -2.694745 3.745796 -0.308748 26 6 0 5.110011 -0.509862 1.272880 27 6 0 4.036705 -0.229487 -0.871110 28 6 0 6.322525 -0.131832 0.722072 29 6 0 5.244345 0.150030 -1.433802 30 6 0 6.396686 0.200996 -0.638261 31 6 0 7.645454 0.591214 -1.211224 32 1 0 -1.524017 -2.012516 1.016880 33 1 0 -0.379397 1.029942 1.189479 34 1 0 -1.852695 0.390289 1.955057 35 1 0 -0.145848 -2.084476 -1.712883 36 1 0 -1.791234 -2.664041 -1.378790 37 1 0 -0.399251 -3.470738 -0.634973 38 1 0 -1.068404 1.252687 -1.303751 39 1 0 -2.801788 0.108801 -2.519681 40 1 0 -5.983363 -1.475452 0.925914 41 1 0 -5.196852 -0.267916 -3.124658 42 1 0 -3.555710 2.243209 2.321497 43 1 0 3.085090 -1.341524 3.196204 44 1 0 -2.716493 4.514504 -1.069143 45 1 0 5.073570 -0.764728 2.326773 46 1 0 3.139882 -0.270747 -1.478726 47 1 0 7.214259 -0.092868 1.338404 48 1 0 5.301306 0.407718 -2.486050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595134 4.267119 6.292462 0.000000 5 N 5.055925 3.613504 6.179989 2.931819 0.000000 6 N 2.560020 5.332808 8.712128 3.122981 4.815560 7 N 5.912213 4.734292 6.521274 2.772881 1.349577 8 N 7.136067 4.963734 6.344696 4.780256 2.187867 9 N 9.345861 12.855674 15.789327 9.556280 11.125776 10 C 3.848771 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653932 2.961040 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918410 4.078990 6.374927 2.818968 5.020914 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248919 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968647 4.388115 5.657657 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395838 4.108229 2.353443 4.133963 4.646685 21 C 5.937876 3.808895 6.070225 4.200049 1.340778 22 C 1.710430 6.002459 10.143826 5.124288 5.859815 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128793 5.189847 6.622860 25 C 7.053737 5.364570 6.576725 4.013807 2.088021 26 C 4.698072 8.708951 12.423361 6.535654 7.699235 27 C 4.973002 8.083962 11.083455 4.944688 6.771748 28 C 6.072588 9.988698 13.530160 7.465374 8.733285 29 C 6.289889 9.446833 12.305415 6.114102 7.924247 30 C 6.761257 10.325252 13.481418 7.288088 8.838234 31 C 8.185532 11.716881 14.742030 8.515683 10.081095 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256721 3.891589 7.434561 2.591227 2.072404 34 H 3.393051 2.308001 6.344584 3.353684 2.058709 35 H 4.383495 4.939820 6.928045 2.532642 5.191265 36 H 4.786744 3.886282 5.438058 3.107205 5.164712 37 H 3.830530 4.584626 7.059772 3.847753 5.932864 38 H 5.192028 4.597766 6.379200 0.976581 2.438887 39 H 6.457625 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754445 5.441591 42 H 5.843729 3.436310 6.098990 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168665 6.683612 44 H 7.988083 6.365393 7.067433 4.607547 3.129264 45 H 4.428417 8.666805 12.651809 7.013089 7.895250 46 H 4.905285 7.481532 10.171284 4.051891 6.172980 47 H 6.770906 10.836250 14.517123 8.492525 9.609394 48 H 7.114107 9.936725 12.434206 6.290311 8.272079 6 7 8 9 10 6 N 0.000000 7 N 5.095186 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608831 10.738271 12.739389 0.000000 10 C 3.231792 2.969042 4.488288 10.393214 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589133 2.425797 3.605261 10.456577 1.545803 13 C 4.669996 3.409157 4.386776 11.831888 1.533403 14 C 3.018419 5.376602 7.010244 10.085087 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520075 4.296378 4.661408 12.930992 2.574527 17 C 5.495849 3.687968 4.700326 12.223304 2.546930 18 C 1.376571 5.989043 7.757357 6.861708 4.436283 19 C 6.849442 5.215235 5.204194 14.225837 3.864169 20 C 6.830500 4.712964 5.236658 13.574994 3.842030 21 C 6.061152 2.196960 1.323656 12.320725 3.595120 22 C 2.314018 6.459339 7.932037 7.769450 4.804765 23 C 7.391510 5.363713 5.451024 14.495579 4.329254 24 C 2.453372 6.717367 8.618570 5.392281 5.550722 25 C 6.404664 1.322755 1.352588 11.785516 4.116895 26 C 3.743709 7.842143 9.627351 4.830638 6.819134 27 C 2.828654 6.601336 8.684911 4.831126 5.640370 28 C 4.877711 8.717958 10.571812 3.509255 7.924687 29 C 4.213763 7.615826 9.717614 3.509376 6.931837 30 C 5.070244 8.620683 10.617555 2.590961 7.978369 31 C 6.464512 9.759793 11.763988 1.162684 9.297837 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975675 2.731236 4.161860 9.485900 2.159913 34 H 4.070055 3.300896 3.916529 11.136636 2.193617 35 H 2.788835 5.287867 7.162271 9.302665 2.829140 36 H 4.056952 5.499280 6.959495 11.051024 2.764578 37 H 3.249720 6.381141 7.969546 10.118019 3.498893 38 H 3.790138 1.920709 4.050612 9.743673 1.932024 39 H 5.269195 3.536693 4.938844 11.522495 2.709380 40 H 7.581392 6.052062 5.759782 15.064877 4.726809 41 H 7.572040 5.288365 5.822234 13.983805 4.712078 42 H 6.412306 3.226026 2.152757 12.924654 4.004452 43 H 3.358086 7.318114 8.674040 7.740844 5.823875 44 H 7.107206 2.102387 2.149581 11.951643 4.950636 45 H 4.108536 8.202098 9.821829 5.631443 7.093200 46 H 2.446978 5.922871 8.084723 5.650215 4.884211 47 H 5.844444 9.635608 11.407930 3.492276 8.893211 48 H 4.842405 7.804051 9.969301 3.492705 7.274572 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451317 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431820 22 C 3.910831 4.571918 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581593 7.045893 5.325878 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679880 8.326098 6.620457 4.728341 27 C 5.219295 5.885443 7.081113 5.345138 4.121073 28 C 7.360710 7.820492 9.434411 7.690332 5.975667 29 C 6.581721 7.151239 8.351115 6.619114 5.506200 30 C 7.542748 8.031658 9.450545 7.694313 6.305569 31 C 8.916924 9.357394 10.751282 8.998543 7.715710 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144831 5.084999 3.426304 5.605989 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920043 6.387467 5.616459 43 H 4.944738 5.449305 7.188721 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818412 8.580535 6.945450 4.859430 46 H 4.566112 5.328901 6.253249 4.559643 3.714013 47 H 8.300352 8.701557 10.409960 8.675421 6.872128 48 H 7.044676 7.611688 8.613036 6.933282 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286140 6.827744 4.503042 4.967809 22 C 6.654631 7.289123 1.372965 8.007832 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797891 1.469647 9.267841 9.165723 25 C 4.878310 4.314084 7.253568 5.543562 5.039922 26 C 9.117102 9.143458 2.509659 10.483536 10.510193 27 C 8.136392 7.597771 2.481219 9.433175 8.964635 28 C 10.316846 10.141708 3.778426 11.674839 11.520460 29 C 9.457582 8.766769 3.760659 10.737412 10.123223 30 C 10.474935 9.978194 4.270776 11.795603 11.350205 31 C 11.821722 11.197357 5.699034 13.127674 12.559271 32 H 2.736694 3.857046 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630450 5.466153 5.742718 34 H 2.891524 4.123423 4.789264 4.167405 5.117064 35 H 4.547009 3.839365 4.089927 5.565106 4.988114 36 H 3.345351 3.003215 5.342258 4.126976 3.842811 37 H 4.526218 4.631122 4.294150 5.487940 5.574456 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781836 7.101113 4.363321 5.343291 43 H 7.573203 8.328466 2.219827 8.915729 9.582054 44 H 5.764070 4.861778 7.957788 6.324346 5.492403 45 H 9.227927 9.524080 2.744105 10.599324 10.867131 46 H 7.388425 6.654068 2.669063 8.637342 8.005630 47 H 11.240179 11.164343 4.653814 12.608162 12.542963 48 H 9.807928 8.861068 4.628224 11.031345 10.182033 21 22 23 24 25 21 C 0.000000 22 C 6.865758 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831947 2.536958 9.801342 0.000000 25 C 2.089372 7.653761 5.590005 7.959515 0.000000 26 C 8.831381 3.022847 11.093199 1.402964 9.029196 27 C 8.055353 3.775693 9.774199 1.402382 7.837827 28 C 9.883828 4.406272 12.200370 2.424425 9.869637 29 C 9.194268 4.956927 11.009049 2.425332 8.787742 30 C 10.053201 5.215040 12.167414 2.801321 9.763621 31 C 11.285962 6.619655 13.438929 4.229597 10.848297 32 H 4.932053 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813819 6.125283 4.665753 3.870579 34 H 2.644134 4.597203 5.107106 6.059886 4.134403 35 H 6.395687 4.867234 5.722396 4.890387 6.516175 36 H 6.130333 5.780774 4.311371 6.390272 6.561046 37 H 6.992463 4.639002 5.928882 5.348570 7.579846 38 H 3.676106 5.656105 5.115234 5.628939 3.138567 39 H 4.673289 7.271877 3.372147 7.420730 4.257630 40 H 5.014879 8.509363 2.162193 9.983302 6.292919 41 H 5.752470 9.428399 2.144692 9.837584 5.504523 42 H 1.081204 6.933271 5.138544 8.219851 3.149161 43 H 7.602233 1.080621 9.816621 2.946992 8.460024 44 H 3.135160 8.472853 6.176517 8.523576 1.081474 45 H 8.938751 2.724627 11.328472 2.165072 9.361491 46 H 7.495444 4.041940 8.879628 2.146510 7.179438 47 H 10.709691 5.065162 13.184784 3.407462 10.753455 48 H 9.557856 5.899373 11.170657 3.408667 8.934217 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701890 5.033303 6.817913 6.267560 7.067042 34 H 7.053717 6.561736 8.284147 7.868295 8.649476 35 H 6.246459 4.652238 7.182039 5.841668 7.013056 36 H 7.700585 6.336376 8.755500 7.577690 8.706254 37 H 6.539011 5.499016 7.627067 6.752649 7.724404 38 H 6.922313 5.333494 7.787598 6.409646 7.568125 39 H 8.795613 7.042528 9.686070 8.119180 9.389365 40 H 11.140723 10.255900 12.380701 11.587574 12.590582 41 H 11.208403 9.504658 12.145447 10.585474 11.866431 42 H 9.152798 8.599519 10.284867 9.794111 10.582107 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590802 8.255322 10.319919 9.086063 10.091682 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387734 3.255225 0.000000 34 H 10.014017 2.600322 1.779291 0.000000 35 H 8.253204 3.058780 4.263549 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030438 2.473889 4.856453 4.871169 1.774211 38 H 8.739418 4.031682 2.596255 3.461022 3.486425 39 H 10.539907 4.317400 4.524858 4.582935 3.537711 40 H 13.949305 4.492492 6.144177 4.647854 6.435118 41 H 13.012461 5.803936 6.595763 6.117199 5.550282 42 H 11.860660 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653329 5.377857 5.923689 44 H 11.080718 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852275 7.031742 6.730742 46 H 4.595074 5.569000 4.603958 6.095381 3.760381 47 H 2.674790 8.952424 7.677662 9.100734 8.212675 48 H 2.674674 8.044444 6.794635 8.420420 6.039893 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164095 4.705040 2.406570 0.000000 40 H 4.929336 6.131871 6.047393 4.950192 0.000000 41 H 4.515275 6.282799 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506688 5.344258 4.655061 43 H 6.816022 5.599296 6.650642 8.332474 9.349279 44 H 7.244549 8.325996 3.662061 4.639134 7.108605 45 H 8.028955 6.785736 7.414480 9.288295 11.167959 46 H 5.482130 4.845341 4.478967 6.044095 9.511426 47 H 9.751562 8.559776 8.797387 10.735301 13.276254 48 H 7.808063 7.138996 6.533377 8.108675 11.938660 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473610 7.597081 0.000000 44 H 5.766183 4.166474 9.281413 0.000000 45 H 11.638148 9.138500 2.245586 10.004380 0.000000 46 H 8.497661 8.098927 4.796305 7.573871 4.297090 47 H 13.190346 11.064174 4.696871 11.209103 2.451697 48 H 10.539242 10.243450 6.345035 9.119124 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640841623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000452 -0.000002889 -0.000001945 2 9 0.000000290 -0.000002229 -0.000000774 3 9 -0.000000161 0.000001177 -0.000000240 4 8 -0.000000160 0.000001392 0.000000577 5 7 -0.000000016 -0.000000929 0.000002601 6 7 0.000000087 -0.000000208 -0.000001294 7 7 -0.000000277 0.000000206 0.000003641 8 7 -0.000000210 -0.000001015 0.000004789 9 7 -0.000000262 0.000002456 0.000000002 10 6 -0.000000056 0.000000059 0.000000053 11 6 0.000000148 -0.000000374 -0.000001555 12 6 0.000000048 -0.000001196 0.000001204 13 6 -0.000000086 0.000000300 -0.000000011 14 6 0.000000027 0.000001017 -0.000002657 15 6 0.000000186 -0.000000983 -0.000001525 16 6 0.000000162 -0.000000794 -0.000000396 17 6 -0.000000192 0.000001787 0.000000346 18 6 0.000000198 -0.000001052 -0.000001300 19 6 0.000000110 -0.000000558 -0.000000460 20 6 -0.000000258 0.000002098 0.000000219 21 6 0.000000121 -0.000002013 0.000003551 22 6 0.000000392 -0.000002565 -0.000001704 23 6 -0.000000071 0.000000920 -0.000000164 24 6 0.000000069 -0.000000321 -0.000001078 25 6 -0.000000224 0.000000134 0.000004731 26 6 0.000000222 -0.000001145 -0.000001116 27 6 -0.000000077 0.000001247 -0.000000708 28 6 0.000000120 -0.000000410 -0.000000960 29 6 -0.000000145 0.000001949 -0.000000364 30 6 -0.000000067 0.000001122 -0.000000528 31 6 -0.000000315 0.000001831 -0.000000165 32 1 0.000000260 -0.000001287 -0.000001997 33 1 0.000000083 -0.000001429 0.000001344 34 1 0.000000232 -0.000002393 0.000000806 35 1 -0.000000093 0.000001934 -0.000002266 36 1 -0.000000015 0.000001446 -0.000002711 37 1 0.000000136 0.000000681 -0.000003817 38 1 -0.000000240 0.000001377 0.000001680 39 1 -0.000000356 0.000002690 0.000000606 40 1 0.000000204 -0.000001475 -0.000000798 41 1 -0.000000400 0.000003229 0.000000488 42 1 0.000000121 -0.000002911 0.000003179 43 1 0.000000509 -0.000003484 -0.000001830 44 1 -0.000000438 0.000001044 0.000005642 45 1 0.000000340 -0.000002361 -0.000001425 46 1 -0.000000196 0.000001865 -0.000000622 47 1 0.000000162 -0.000001093 -0.000000937 48 1 -0.000000367 0.000003154 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.33125369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91405995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79357 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09579 -0.00000 0.00000 0.00000 0.00000 2.09579 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81114 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00000 -0.00000 -0.98434 D11 1.10211 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D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000072 0.000004 NO Predicted change in Energy=-1.603080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699145 2.560518 2 9 0 -3.564205 -1.141171 1.726102 3 9 0 -6.997814 -1.095874 -1.446859 4 8 0 -0.865134 0.299132 -1.248599 5 7 0 -2.138710 2.031011 0.744930 6 7 0 1.551837 -1.018679 0.226073 7 7 0 -1.836924 2.740410 -0.362787 8 7 0 -3.519396 3.728106 0.763332 9 7 0 8.662056 0.908703 -1.677689 10 6 0 -1.555354 -0.206443 -0.134769 11 6 0 -0.883249 -1.559360 0.254229 12 6 0 -1.436242 0.798079 1.034101 13 6 0 -3.029947 -0.451152 -0.476845 14 6 0 -0.800249 -2.502885 -0.946779 15 6 0 0.480493 -1.380378 0.864381 16 6 0 -3.962136 -0.902187 0.458126 17 6 0 -3.507671 -0.230924 -1.770224 18 6 0 2.651611 -0.963607 1.052155 19 6 0 -5.296483 -1.126441 0.164157 20 6 0 -4.838461 -0.441976 -2.116417 21 6 0 -3.143287 2.630347 1.400146 22 6 0 2.402607 -1.301771 2.359318 23 6 0 -5.711742 -0.886728 -1.136812 24 6 0 3.948699 -0.565166 0.487644 25 6 0 -2.694788 3.745806 -0.308677 26 6 0 5.110002 -0.509764 1.272891 27 6 0 4.036743 -0.229605 -0.871150 28 6 0 6.322523 -0.131763 0.722078 29 6 0 5.244389 0.149882 -1.433848 30 6 0 6.396712 0.200940 -0.638285 31 6 0 7.645486 0.591126 -1.211254 32 1 0 -1.524004 -2.012513 1.016869 33 1 0 -0.379430 1.029950 1.189527 34 1 0 -1.852729 0.390268 1.955078 35 1 0 -0.145837 -2.084423 -1.712897 36 1 0 -1.791217 -2.664008 -1.378809 37 1 0 -0.399226 -3.470702 -0.635005 38 1 0 -1.068412 1.252732 -1.303705 39 1 0 -2.801779 0.108859 -2.519670 40 1 0 -5.983360 -1.475514 0.925864 41 1 0 -5.196835 -0.267872 -3.124673 42 1 0 -3.555773 2.243159 2.321527 43 1 0 3.085090 -1.341454 3.196207 44 1 0 -2.716534 4.514529 -1.069058 45 1 0 5.073540 -0.764527 2.326808 46 1 0 3.139936 -0.270936 -1.478784 47 1 0 7.214241 -0.092726 1.338428 48 1 0 5.301372 0.407473 -2.486118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744716 4.675404 0.000000 4 O 4.595105 4.267119 6.292464 0.000000 5 N 5.055882 3.613513 6.179987 2.931818 0.000000 6 N 2.560021 5.332821 8.712129 3.122985 4.815595 7 N 5.912164 4.734303 6.521278 2.772882 1.349577 8 N 7.136023 4.963748 6.344692 4.780254 2.187867 9 N 9.345860 12.855709 15.789336 9.556310 11.125880 10 C 3.848750 2.893448 5.668601 1.404503 2.473939 11 C 2.830176 3.086878 6.363680 2.390150 3.835067 12 C 3.653893 2.961044 6.377562 2.405376 1.448172 13 C 5.007999 2.369500 4.135282 2.417632 2.906573 14 C 3.918429 4.078972 6.374917 2.818973 5.020913 15 C 1.746932 4.142386 7.832487 3.015983 4.302565 16 C 5.222129 1.350269 3.589125 3.734635 3.465659 17 C 6.248911 3.613314 3.610235 2.745187 3.649165 18 C 2.535307 6.254767 9.968650 4.388107 5.657676 19 C 6.530304 2.332525 2.343253 4.864668 4.503147 20 C 7.395835 4.108229 2.353443 4.133966 4.646679 21 C 5.937837 3.808907 6.070217 4.200047 1.340778 22 C 1.710430 6.002466 10.143830 5.124265 5.859799 23 C 7.489977 3.587887 1.339347 4.990829 4.982039 24 C 3.975775 7.636052 11.128796 5.189850 6.622906 25 C 7.053689 5.364584 6.576728 4.013807 2.088021 26 C 4.698070 8.708958 12.423356 6.535632 7.699228 27 C 4.973003 8.084001 11.083470 4.944737 6.771877 28 C 6.072587 9.988711 13.530158 7.465364 8.733302 29 C 6.289889 9.446874 12.305430 6.114154 7.924385 30 C 6.761256 10.325282 13.481425 7.288109 8.838318 31 C 8.185532 11.716914 14.742038 8.515709 10.081191 32 H 2.767229 2.329092 6.072296 3.303053 4.099012 33 H 3.256667 3.891591 7.434559 2.591228 2.072404 34 H 3.393022 2.308004 6.344579 3.353684 2.058709 35 H 4.383511 4.939805 6.928029 2.532646 5.191267 36 H 4.786761 3.886256 5.438045 3.107214 5.164709 37 H 3.830566 4.584608 7.059765 3.847755 5.932864 38 H 5.191989 4.597770 6.379205 0.976581 2.438886 39 H 6.457614 4.491152 4.495443 2.324310 3.846029 40 H 6.933704 2.569918 2.608267 5.837285 5.206707 41 H 8.351582 5.192123 2.596954 4.754448 5.441582 42 H 5.843698 3.436319 6.098976 4.874892 2.130430 43 H 2.445228 6.812815 11.103303 6.168639 6.683590 44 H 7.988033 6.365407 7.067440 4.607546 3.129264 45 H 4.428414 8.666795 12.651796 7.013042 7.895183 46 H 4.905288 7.481585 10.171308 4.051981 6.173165 47 H 6.770903 10.836255 14.517115 8.492501 9.609380 48 H 7.114109 9.936777 12.434230 6.290388 8.272264 6 7 8 9 10 6 N 0.000000 7 N 5.095214 0.000000 8 N 6.966923 2.252643 0.000000 9 N 7.608832 10.738375 12.739520 0.000000 10 C 3.231806 2.969043 4.488287 10.393249 0.000000 11 C 2.494549 4.447272 5.930072 10.046716 1.559945 12 C 3.589169 2.425797 3.605261 10.456657 1.545803 13 C 4.670003 3.409161 4.386775 11.831914 1.533403 14 C 3.018403 5.376605 7.010242 10.085057 2.550135 15 C 1.298477 4.884388 6.488908 8.867919 2.553644 16 C 5.520084 4.296387 4.661414 12.931020 2.574526 17 C 5.495852 3.687967 4.700315 12.223321 2.546930 18 C 1.376571 5.989052 7.757378 6.861708 4.436287 19 C 6.849448 5.215243 5.204198 14.225858 3.864169 20 C 6.830502 4.712963 5.236647 13.575006 3.842030 21 C 6.061190 2.196959 1.323656 12.320846 3.595118 22 C 2.314019 6.459311 7.932021 7.769448 4.804755 23 C 7.391513 5.363717 5.451020 14.495593 4.329254 24 C 2.453373 6.717402 8.618621 5.392281 5.550737 25 C 6.404694 1.322755 1.352588 11.785638 4.116895 26 C 3.743710 7.842120 9.627341 4.830637 6.819127 27 C 2.828655 6.601468 8.685058 4.831126 5.640420 28 C 4.877713 8.717963 10.571833 3.509254 7.924690 29 C 4.213765 7.615970 9.717778 3.509375 6.931889 30 C 5.070246 8.620763 10.617656 2.590961 7.978398 31 C 6.464513 9.759887 11.764107 1.162684 9.297870 32 H 3.327742 4.958996 6.082810 10.933891 2.142228 33 H 2.975721 2.731234 4.161859 9.485995 2.159914 34 H 4.070094 3.300896 3.916529 11.136718 2.193617 35 H 2.788820 5.287871 7.162269 9.302636 2.829140 36 H 4.056940 5.499283 6.959489 11.050996 2.764578 37 H 3.249695 6.381143 7.969544 10.117965 3.498893 38 H 3.790150 1.920709 4.050610 9.743727 1.932024 39 H 5.269196 3.536686 4.938828 11.522509 2.709381 40 H 7.581399 6.052072 5.759792 15.064900 4.726809 41 H 7.572040 5.288362 5.822218 13.983810 4.712078 42 H 6.412347 3.226026 2.152757 12.924777 4.004449 43 H 3.358086 7.318078 8.674016 7.740841 5.823863 44 H 7.107232 2.102387 2.149581 11.951767 4.950638 45 H 4.108536 8.202012 9.821748 5.631443 7.093169 46 H 2.446981 5.923072 8.084932 5.650215 4.884289 47 H 5.844445 9.635578 11.407912 3.492276 8.893202 48 H 4.842406 7.804254 9.969527 3.492706 7.274642 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066269 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154837 3.098837 1.395199 3.812286 4.486721 17 C 3.570818 3.635093 1.396262 3.629050 4.916079 18 C 3.672444 4.451338 5.905977 4.275565 2.218719 19 C 4.435332 4.400232 2.450323 4.831656 5.824796 20 C 4.744703 4.799853 2.441106 4.682152 6.169037 21 C 4.896381 2.530849 3.609927 6.111297 5.431826 22 C 3.910831 4.571907 6.187085 4.757230 2.436296 23 C 5.069692 5.082454 2.795945 5.174055 6.526273 24 C 4.938687 5.581635 7.045903 5.325864 3.582591 25 C 5.634122 3.475066 4.213676 6.560685 6.142983 26 C 6.169148 6.679880 8.326091 6.620464 4.728341 27 C 5.219296 5.885548 7.081149 5.345092 4.121075 28 C 7.360711 7.820511 9.434412 7.690330 5.975668 29 C 6.581722 7.151347 8.351152 6.619068 5.506202 30 C 7.542749 8.031725 9.450565 7.694289 6.305570 31 C 8.916925 9.357469 10.751305 8.998515 7.715712 32 H 1.094319 2.812014 2.633799 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149918 2.579703 34 H 2.762938 1.089940 2.829855 4.230700 3.125497 35 H 2.165422 4.185685 3.537441 1.091009 2.744144 36 H 2.170591 4.234877 2.691603 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718735 38 H 3.220141 2.409844 2.726635 3.782058 3.746061 39 H 3.762742 3.868979 2.130447 3.647097 4.943980 40 H 5.144828 5.085000 3.426304 5.605972 6.464846 41 H 5.629560 5.707338 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920036 6.387462 5.616470 43 H 4.944738 5.449289 7.188716 5.797337 3.496120 44 H 6.481061 4.458074 5.010681 7.275383 6.979190 45 H 6.356939 6.818364 8.580511 6.945477 4.859428 46 H 4.566113 5.329051 6.253305 4.559570 3.714017 47 H 8.300353 8.701552 10.409951 8.675430 6.872127 48 H 7.044677 7.611830 8.613088 6.933219 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640655 6.814646 0.000000 19 C 1.384626 2.782738 7.999204 0.000000 20 C 2.758262 1.391184 8.149425 2.424726 0.000000 21 C 3.746560 4.286128 6.827770 4.503041 4.967796 22 C 6.654634 7.289116 1.372965 8.007837 8.555963 23 C 2.367528 2.385208 8.645414 1.386515 1.385659 24 C 7.918066 7.797893 1.469648 9.267852 9.165724 25 C 4.878319 4.314079 7.253580 5.543571 5.039918 26 C 9.117102 9.143445 2.509658 10.483536 10.510182 27 C 8.136425 7.597797 2.481219 9.433201 8.964654 28 C 10.316852 10.141702 3.778426 11.674843 11.520453 29 C 9.457618 8.766797 3.760660 10.737440 10.123244 30 C 10.474958 9.978206 4.270776 11.795620 11.350212 31 C 11.821747 11.197371 5.699034 13.127694 12.559281 32 H 2.736697 3.857056 4.305487 3.967851 4.823867 33 H 4.135685 4.487296 3.630475 5.466153 5.742716 34 H 2.891523 4.123419 4.789294 4.167402 5.117059 35 H 4.546994 3.839358 4.089922 5.565089 4.988103 36 H 3.345330 3.003218 5.342253 4.126954 3.842809 37 H 4.526205 4.631124 4.294141 5.487927 5.574456 38 H 4.015142 2.892898 4.929585 5.068696 4.212577 39 H 3.352001 1.084161 6.606632 3.866839 2.148046 40 H 2.152401 3.866126 8.651054 1.083443 3.410934 41 H 3.842302 2.165449 8.917850 3.400511 1.084124 42 H 3.678395 4.781822 7.101146 4.363315 5.343274 43 H 7.573206 8.328458 2.219827 8.915735 9.582050 44 H 5.764081 4.861775 7.957795 6.324358 5.492402 45 H 9.227912 9.524053 2.744105 10.599312 10.867108 46 H 7.388473 6.654113 2.669064 8.637379 8.005663 47 H 11.240177 11.164328 4.653813 12.608160 12.542948 48 H 9.807974 8.861111 4.628225 11.031382 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040133 8.845216 0.000000 24 C 7.832000 2.536957 9.801346 0.000000 25 C 2.089372 7.653736 5.590008 7.959556 0.000000 26 C 8.831380 3.022844 11.093193 1.402964 9.029174 27 C 8.055491 3.775694 9.774219 1.402382 7.837970 28 C 9.883854 4.406270 12.200368 2.424425 9.869645 29 C 9.194419 4.956927 11.009070 2.425332 8.787902 30 C 10.053297 5.215039 12.167424 2.801321 9.763712 31 C 11.286073 6.619654 13.438941 4.229597 10.848406 32 H 4.932051 4.210178 4.841786 5.685541 6.023790 33 H 3.200709 3.813799 6.125281 4.665805 3.870578 34 H 2.644134 4.597205 5.107101 6.059933 4.134403 35 H 6.395686 4.867242 5.722381 4.890373 6.516176 36 H 6.130324 5.780781 4.311358 6.390260 6.561046 37 H 6.992461 4.639019 5.928875 5.348545 7.579847 38 H 3.676104 5.656076 5.115238 5.628951 3.138566 39 H 4.673274 7.271866 3.372147 7.420728 4.257619 40 H 5.014884 8.509373 2.162193 9.983315 6.292931 41 H 5.752453 9.428394 2.144692 9.837581 5.504515 42 H 1.081204 6.933271 5.138531 8.219910 3.149161 43 H 7.602218 1.080621 9.816624 2.946991 8.459990 44 H 3.135160 8.472822 6.176523 8.523612 1.081474 45 H 8.938686 2.724623 11.328456 2.165072 9.361399 46 H 7.495636 4.041942 8.879659 2.146511 7.179650 47 H 10.709683 5.065158 13.184775 3.407462 10.753424 48 H 9.558058 5.899373 11.170688 3.408667 8.934444 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385297 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137205 8.074163 7.516190 8.389079 33 H 5.701888 5.033433 6.817936 6.267691 7.067124 34 H 7.053727 6.561836 8.284175 7.868399 8.649546 35 H 6.246466 4.652189 7.182038 5.841621 7.013032 36 H 7.700591 6.336335 8.755499 7.577648 8.706232 37 H 6.539023 5.498936 7.627063 6.752568 7.724360 38 H 6.922286 5.333575 7.787588 6.409733 7.568165 39 H 8.795596 7.042553 9.686058 8.119207 9.389373 40 H 11.140727 10.255926 12.380709 11.587602 12.590601 41 H 11.208388 9.504671 12.145436 10.585489 11.866433 42 H 9.152807 8.599654 10.284903 9.794259 10.582207 43 H 2.913953 4.322644 4.250369 5.322036 5.296144 44 H 9.590772 8.255466 10.319920 9.086227 10.091772 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788923 0.000000 33 H 8.387823 3.255218 0.000000 34 H 10.014094 2.600317 1.779290 0.000000 35 H 8.253177 3.058780 4.263561 4.742532 0.000000 36 H 9.983753 2.497023 4.715381 4.521856 1.776177 37 H 9.030387 2.473889 4.856457 4.871169 1.774211 38 H 8.739466 4.031681 2.596254 3.461021 3.486429 39 H 10.539918 4.317411 4.524857 4.582931 3.537711 40 H 13.949327 4.492495 6.144177 4.647853 6.435099 41 H 13.012465 5.803949 6.595760 6.117193 5.550274 42 H 11.860774 4.892950 3.583637 2.543196 6.828777 43 H 6.630067 5.142332 4.653302 5.377855 5.923698 44 H 11.080829 6.955250 4.765034 5.186626 7.111201 45 H 4.579365 6.841125 5.852216 7.031709 6.730768 46 H 4.595074 5.568995 4.604142 6.095515 3.760299 47 H 2.674790 8.952425 7.677656 9.100741 8.212685 48 H 2.674674 8.044439 6.794803 8.420551 6.039826 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983583 4.817239 0.000000 39 H 3.164110 4.705048 2.406570 0.000000 40 H 4.929310 6.131855 6.047398 4.950192 0.000000 41 H 4.515278 6.282803 4.761516 2.498849 4.299288 42 H 6.394249 7.166106 4.506686 5.344242 4.655060 43 H 6.816032 5.599316 6.650608 8.332460 9.349290 44 H 7.244553 8.325997 3.662061 4.639124 7.108621 45 H 8.028979 6.785786 7.414413 9.288261 11.167953 46 H 5.482066 4.845217 4.479108 6.044143 9.511460 47 H 9.751571 8.559792 8.797355 10.735279 13.276257 48 H 7.808004 7.138884 6.533506 8.108721 11.938695 41 42 43 44 45 41 H 0.000000 42 H 6.217672 0.000000 43 H 10.473604 7.597077 0.000000 44 H 5.766178 4.166474 9.281372 0.000000 45 H 11.638123 9.138448 2.245580 10.004278 0.000000 46 H 8.497688 8.099108 4.796307 7.574087 4.297091 47 H 13.190328 11.064179 4.696866 11.209062 2.451696 48 H 10.539268 10.243642 6.345035 9.119363 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622955 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2629479601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000495 -0.000003012 -0.000001945 2 9 0.000000292 -0.000002232 -0.000000655 3 9 -0.000000110 0.000001193 -0.000000232 4 8 -0.000000347 0.000001295 0.000000601 5 7 -0.000000130 -0.000000975 0.000002759 6 7 0.000000097 -0.000000204 -0.000001217 7 7 -0.000000114 0.000000253 0.000003383 8 7 -0.000000218 -0.000001221 0.000004951 9 7 -0.000000274 0.000002476 0.000000004 10 6 0.000000134 0.000000027 0.000000004 11 6 0.000000069 -0.000000427 -0.000001528 12 6 0.000000068 -0.000001352 0.000001247 13 6 -0.000000006 0.000000364 0.000000074 14 6 0.000000026 0.000000964 -0.000002637 15 6 0.000000201 -0.000000837 -0.000001580 16 6 0.000000133 -0.000000764 -0.000000519 17 6 -0.000000224 0.000001773 0.000000299 18 6 0.000000237 -0.000001078 -0.000001374 19 6 0.000000037 -0.000000556 -0.000000531 20 6 -0.000000214 0.000002102 0.000000224 21 6 -0.000000003 -0.000001689 0.000003575 22 6 0.000000285 -0.000002555 -0.000001658 23 6 -0.000000101 0.000000896 -0.000000097 24 6 0.000000085 -0.000000352 -0.000001101 25 6 -0.000000269 0.000000158 0.000004762 26 6 0.000000217 -0.000001141 -0.000001177 27 6 -0.000000186 0.000001183 -0.000000610 28 6 0.000000067 -0.000000512 -0.000000718 29 6 -0.000000215 0.000001998 -0.000000480 30 6 -0.000000183 0.000001140 -0.000000534 31 6 -0.000000043 0.000001876 -0.000000277 32 1 0.000000258 -0.000001297 -0.000002002 33 1 0.000000073 -0.000001394 0.000001309 34 1 0.000000227 -0.000002365 0.000000783 35 1 -0.000000091 0.000001939 -0.000002253 36 1 0.000000012 0.000001434 -0.000002698 37 1 0.000000150 0.000000682 -0.000003823 38 1 -0.000000270 0.000001449 0.000001659 39 1 -0.000000328 0.000002690 0.000000578 40 1 0.000000236 -0.000001453 -0.000000790 41 1 -0.000000392 0.000003223 0.000000484 42 1 0.000000199 -0.000002894 0.000003088 43 1 0.000000481 -0.000003473 -0.000001870 44 1 -0.000000438 0.000001025 0.000005625 45 1 0.000000355 -0.000002352 -0.000001444 46 1 -0.000000146 0.000001896 -0.000000575 47 1 0.000000197 -0.000001081 -0.000000964 48 1 -0.000000330 0.000003179 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001528 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 0.000000037 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= -2.86D-11 DEPred=-1.60D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.05927362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50098 0.49902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 0.00000 2.59453 R33 2.77723 0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 0.00000 2.64789 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.300003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699180 2.560515 2 9 0 -3.564202 -1.141144 1.726114 3 9 0 -6.997822 -1.095865 -1.446835 4 8 0 -0.865135 0.299110 -1.248615 5 7 0 -2.138691 2.031013 0.744907 6 7 0 1.551832 -1.018682 0.226078 7 7 0 -1.836909 2.740400 -0.362819 8 7 0 -3.519368 3.728115 0.763303 9 7 0 8.662038 0.908761 -1.677671 10 6 0 -1.555352 -0.206452 -0.134776 11 6 0 -0.883253 -1.559369 0.254231 12 6 0 -1.436228 0.798080 1.034084 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800257 -2.502903 -0.946770 15 6 0 0.480490 -1.380390 0.864383 16 6 0 -3.962136 -0.902173 0.458137 17 6 0 -3.507675 -0.230941 -1.770223 18 6 0 2.651608 -0.963620 1.052158 19 6 0 -5.296486 -1.126423 0.164176 20 6 0 -4.838467 -0.441989 -2.116408 21 6 0 -3.143259 2.630361 1.400125 22 6 0 2.402606 -1.301802 2.359317 23 6 0 -5.711748 -0.886723 -1.136795 24 6 0 3.948694 -0.565168 0.487650 25 6 0 -2.694768 3.745801 -0.308713 26 6 0 5.110007 -0.509813 1.272886 27 6 0 4.036724 -0.229546 -0.871130 28 6 0 6.322524 -0.131797 0.722075 29 6 0 5.244368 0.149956 -1.433824 30 6 0 6.396700 0.200968 -0.638272 31 6 0 7.645470 0.591170 -1.211238 32 1 0 -1.524011 -2.012514 1.016874 33 1 0 -0.379413 1.029947 1.189501 34 1 0 -1.852711 0.390279 1.955067 35 1 0 -0.145843 -2.084449 -1.712891 36 1 0 -1.791225 -2.664025 -1.378799 37 1 0 -0.399238 -3.470719 -0.634989 38 1 0 -1.068409 1.252710 -1.303729 39 1 0 -2.801784 0.108829 -2.519676 40 1 0 -5.983362 -1.475482 0.925890 41 1 0 -5.196844 -0.267896 -3.124665 42 1 0 -3.555741 2.243183 2.321512 43 1 0 3.085091 -1.341492 3.196205 44 1 0 -2.716516 4.514516 -1.069101 45 1 0 5.073555 -0.764627 2.326791 46 1 0 3.139910 -0.270842 -1.478755 47 1 0 7.214250 -0.092797 1.338417 48 1 0 5.301340 0.407595 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055906 3.613507 6.179988 2.931819 0.000000 6 N 2.560021 5.332815 8.712128 3.122984 4.815578 7 N 5.912191 4.734297 6.521276 2.772882 1.349577 8 N 7.136047 4.963739 6.344694 4.780255 2.187867 9 N 9.345860 12.855692 15.789333 9.556296 11.125829 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363679 2.390151 3.835066 12 C 3.653914 2.961042 6.377563 2.405376 1.448172 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918418 4.078982 6.374922 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222131 1.350269 3.589125 3.734635 3.465656 17 C 6.248915 3.613314 3.610235 2.745185 3.649168 18 C 2.535307 6.254760 9.968649 4.388112 5.657667 19 C 6.530303 2.332525 2.343253 4.864667 4.503146 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937858 3.808899 6.070222 4.200048 1.340778 22 C 1.710429 6.002463 10.143828 5.124278 5.859809 23 C 7.489976 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636042 11.128795 5.189850 6.622884 25 C 7.053716 5.364575 6.576725 4.013807 2.088021 26 C 4.698071 8.708955 12.423359 6.535644 7.699232 27 C 4.973003 8.083982 11.083463 4.944714 6.771813 28 C 6.072588 9.988705 13.530159 7.465370 8.733294 29 C 6.289889 9.446854 12.305424 6.114130 7.924317 30 C 6.761257 10.325267 13.481423 7.288100 8.838277 31 C 8.185532 11.716898 14.742035 8.515698 10.081144 32 H 2.767226 2.329096 6.072291 3.303053 4.099013 33 H 3.256697 3.891590 7.434560 2.591227 2.072404 34 H 3.393037 2.308003 6.344582 3.353684 2.058709 35 H 4.383502 4.939813 6.928037 2.532644 5.191266 36 H 4.786752 3.886271 5.438052 3.107211 5.164711 37 H 3.830546 4.584619 7.059769 3.847754 5.932864 38 H 5.192011 4.597768 6.379202 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324308 3.846035 40 H 6.933701 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843714 3.436313 6.098984 4.874894 2.130430 43 H 2.445228 6.812811 11.103300 6.168653 6.683603 44 H 7.988061 6.365398 7.067435 4.607547 3.129264 45 H 4.428415 8.666800 12.651802 7.013067 7.895217 46 H 4.905287 7.481559 10.171297 4.051937 6.173073 47 H 6.770905 10.836253 14.517120 8.492514 9.609387 48 H 7.114108 9.936752 12.434219 6.290351 8.272173 6 7 8 9 10 6 N 0.000000 7 N 5.095200 0.000000 8 N 6.966905 2.252643 0.000000 9 N 7.608832 10.738325 12.739457 0.000000 10 C 3.231799 2.969042 4.488287 10.393232 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589151 2.425797 3.605261 10.456617 1.545803 13 C 4.670000 3.409159 4.386775 11.831902 1.533403 14 C 3.018411 5.376604 7.010243 10.085073 2.550135 15 C 1.298477 4.884390 6.488906 8.867919 2.553644 16 C 5.520080 4.296382 4.661410 12.931007 2.574526 17 C 5.495850 3.687968 4.700320 12.223314 2.546930 18 C 1.376571 5.989049 7.757369 6.861708 4.436285 19 C 6.849445 5.215238 5.204195 14.225848 3.864169 20 C 6.830501 4.712963 5.236653 13.575001 3.842029 21 C 6.061171 2.196960 1.323656 12.320786 3.595119 22 C 2.314018 6.459327 7.932031 7.769449 4.804760 23 C 7.391511 5.363715 5.451022 14.495587 4.329254 24 C 2.453373 6.717386 8.618597 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785580 4.116895 26 C 3.743709 7.842133 9.627347 4.830638 6.819131 27 C 2.828655 6.601403 8.684986 4.831126 5.640396 28 C 4.877712 8.717962 10.571824 3.509255 7.924689 29 C 4.213764 7.615900 9.717698 3.509375 6.931864 30 C 5.070245 8.620725 10.617607 2.590961 7.978384 31 C 6.464513 9.759842 11.764049 1.162684 9.297854 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975697 2.731235 4.161860 9.485947 2.159913 34 H 4.070073 3.300896 3.916529 11.136676 2.193617 35 H 2.788828 5.287869 7.162270 9.302651 2.829140 36 H 4.056947 5.499282 6.959492 11.051010 2.764579 37 H 3.249707 6.381142 7.969545 10.117991 3.498893 38 H 3.790145 1.920709 4.050611 9.743702 1.932024 39 H 5.269195 3.536690 4.938837 11.522503 2.709380 40 H 7.581395 6.052066 5.759785 15.064889 4.726809 41 H 7.572040 5.288364 5.822227 13.983809 4.712078 42 H 6.412326 3.226026 2.152757 12.924715 4.004450 43 H 3.358086 7.318099 8.674030 7.740843 5.823869 44 H 7.107220 2.102387 2.149581 11.951708 4.950637 45 H 4.108536 8.202056 9.821789 5.631443 7.093185 46 H 2.446980 5.922973 8.084829 5.650215 4.884251 47 H 5.844445 9.635595 11.407922 3.492276 8.893207 48 H 4.842406 7.804155 9.969416 3.492705 7.274608 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672445 4.451327 5.905975 4.275567 2.218719 19 C 4.435332 4.400232 2.450323 4.831664 5.824794 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581614 7.045898 5.325872 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679880 8.326095 6.620460 4.728341 27 C 5.219296 5.885496 7.081132 5.345115 4.121074 28 C 7.360711 7.820502 9.434412 7.690331 5.975667 29 C 6.581722 7.151293 8.351135 6.619091 5.506201 30 C 7.542749 8.031692 9.450556 7.694301 6.305570 31 C 8.916925 9.357431 10.751294 8.998530 7.715711 32 H 1.094319 2.812017 2.633796 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744144 36 H 2.170591 4.234879 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718733 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762739 3.868982 2.130447 3.647093 4.943980 40 H 5.144829 5.084999 3.426304 5.605981 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920039 6.387464 5.616464 43 H 4.944738 5.449298 7.188719 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818388 8.580523 6.945464 4.859429 46 H 4.566113 5.328976 6.253278 4.559607 3.714015 47 H 8.300353 8.701554 10.409956 8.675426 6.872128 48 H 7.044677 7.611759 8.613063 6.933251 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286134 6.827757 4.503041 4.967803 22 C 6.654633 7.289120 1.372965 8.007835 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918060 7.797893 1.469648 9.267847 9.165723 25 C 4.878313 4.314082 7.253575 5.543565 5.039920 26 C 9.117102 9.143452 2.509658 10.483536 10.510188 27 C 8.136409 7.597784 2.481219 9.433189 8.964646 28 C 10.316849 10.141706 3.778426 11.674841 11.520457 29 C 9.457601 8.766784 3.760660 10.737427 10.123235 30 C 10.474947 9.978201 4.270776 11.795612 11.350209 31 C 11.821735 11.197365 5.699034 13.127685 12.559277 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789278 4.167404 5.117062 35 H 4.547002 3.839361 4.089925 5.565097 4.988108 36 H 3.345342 3.003217 5.342256 4.126965 3.842811 37 H 4.526213 4.631123 4.294144 5.487935 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781830 7.101129 4.363317 5.343283 43 H 7.573204 8.328462 2.219827 8.915732 9.582052 44 H 5.764074 4.861776 7.957793 6.324350 5.492402 45 H 9.227920 9.524067 2.744105 10.599318 10.867120 46 H 7.388450 6.654091 2.669063 8.637361 8.005647 47 H 11.240178 11.164336 4.653813 12.608161 12.542956 48 H 9.807952 8.861091 4.628225 11.031364 10.182050 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831974 2.536957 9.801344 0.000000 25 C 2.089372 7.653751 5.590006 7.959537 0.000000 26 C 8.831380 3.022846 11.093196 1.402964 9.029186 27 C 8.055422 3.775693 9.774210 1.402382 7.837900 28 C 9.883841 4.406271 12.200369 2.424425 9.869643 29 C 9.194344 4.956927 11.009060 2.425332 8.787824 30 C 10.053250 5.215040 12.167420 2.801321 9.763669 31 C 11.286018 6.619655 13.438936 4.229598 10.848354 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813811 6.125282 4.665779 3.870578 34 H 2.644134 4.597204 5.107104 6.059909 4.134403 35 H 6.395686 4.867238 5.722388 4.890381 6.516175 36 H 6.130329 5.780777 4.311365 6.390266 6.561047 37 H 6.992462 4.639008 5.928879 5.348556 7.579847 38 H 3.676106 5.656093 5.115236 5.628947 3.138567 39 H 4.673282 7.271872 3.372147 7.420730 4.257625 40 H 5.014881 8.509368 2.162193 9.983309 6.292923 41 H 5.752463 9.428396 2.144692 9.837583 5.504519 42 H 1.081204 6.933271 5.138538 8.219880 3.149161 43 H 7.602227 1.080621 9.816622 2.946992 8.460010 44 H 3.135160 8.472840 6.176519 8.523596 1.081474 45 H 8.938718 2.724625 11.328464 2.165072 9.361446 46 H 7.495541 4.041941 8.879645 2.146511 7.179546 47 H 10.709687 5.065160 13.184780 3.407462 10.753442 48 H 9.557958 5.899373 11.170674 3.408667 8.934333 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701889 5.033368 6.817924 6.267625 7.067083 34 H 7.053721 6.561785 8.284160 7.868346 8.649510 35 H 6.246463 4.652214 7.182039 5.841645 7.013045 36 H 7.700588 6.336356 8.755500 7.577670 8.706243 37 H 6.539016 5.498975 7.627064 6.752608 7.724381 38 H 6.922301 5.333537 7.787595 6.409691 7.568147 39 H 8.795605 7.042542 9.686065 8.119195 9.389370 40 H 11.140725 10.255913 12.380705 11.587589 12.590592 41 H 11.208396 9.504666 12.145442 10.585483 11.866433 42 H 9.152802 8.599586 10.284884 9.794185 10.582157 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590789 8.255397 10.319922 9.086148 10.091730 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387778 3.255222 0.000000 34 H 10.014055 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497022 4.715380 4.521860 1.776177 37 H 9.030412 2.473890 4.856455 4.871169 1.774211 38 H 8.739444 4.031682 2.596254 3.461022 3.486426 39 H 10.539914 4.317405 4.524857 4.582933 3.537710 40 H 13.949317 4.492493 6.144177 4.647854 6.435109 41 H 13.012464 5.803942 6.595761 6.117197 5.550277 42 H 11.860717 4.892951 3.583637 2.543196 6.828778 43 H 6.630068 5.142331 4.653318 5.377856 5.923693 44 H 11.080777 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852245 7.031724 6.730756 46 H 4.595074 5.568998 4.604050 6.095448 3.760341 47 H 2.674790 8.952424 7.677659 9.100737 8.212681 48 H 2.674674 8.044442 6.794718 8.420485 6.039861 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817238 0.000000 39 H 3.164103 4.705044 2.406570 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394256 7.166108 4.506688 5.344251 4.655059 43 H 6.816026 5.599304 6.650628 8.332467 9.349284 44 H 7.244552 8.325997 3.662061 4.639129 7.108611 45 H 8.028967 6.785760 7.414448 9.288279 11.167956 46 H 5.482099 4.845278 4.479039 6.044120 9.511444 47 H 9.751567 8.559783 8.797373 10.735291 13.276255 48 H 7.808035 7.138940 6.533444 8.108699 11.938678 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473607 7.597080 0.000000 44 H 5.766180 4.166474 9.281396 0.000000 45 H 11.638136 9.138473 2.245583 10.004331 0.000000 46 H 8.497675 8.099018 4.796306 7.573981 4.297090 47 H 13.190338 11.064176 4.696869 11.209085 2.451696 48 H 10.539257 10.243547 6.345035 9.119247 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634482505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2464 686. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000415 -0.000002908 -0.000001932 2 9 0.000000325 -0.000002240 -0.000000668 3 9 -0.000000042 0.000001200 -0.000000206 4 8 -0.000000151 0.000001262 0.000000560 5 7 -0.000000075 -0.000001240 0.000002991 6 7 0.000000100 -0.000000182 -0.000001252 7 7 -0.000000017 0.000000475 0.000003074 8 7 0.000000135 -0.000001423 0.000004791 9 7 -0.000000225 0.000002466 -0.000000012 10 6 0.000000073 -0.000000012 0.000000042 11 6 0.000000137 -0.000000370 -0.000001559 12 6 0.000000186 -0.000001500 0.000001179 13 6 0.000000065 0.000000380 0.000000030 14 6 0.000000039 0.000001021 -0.000002653 15 6 0.000000210 -0.000000967 -0.000001548 16 6 -0.000000011 -0.000000838 -0.000000350 17 6 -0.000000324 0.000001801 0.000000151 18 6 0.000000172 -0.000001052 -0.000001416 19 6 0.000000050 -0.000000544 -0.000000551 20 6 -0.000000277 0.000002078 0.000000284 21 6 -0.000000348 -0.000001362 0.000003511 22 6 0.000000386 -0.000002567 -0.000001663 23 6 -0.000000118 0.000000907 -0.000000165 24 6 0.000000123 -0.000000325 -0.000001032 25 6 -0.000000578 0.000000278 0.000004998 26 6 0.000000241 -0.000001127 -0.000001150 27 6 -0.000000105 0.000001225 -0.000000694 28 6 0.000000088 -0.000000404 -0.000000969 29 6 -0.000000085 0.000001950 -0.000000366 30 6 -0.000000001 0.000001145 -0.000000528 31 6 -0.000000456 0.000001785 -0.000000107 32 1 0.000000248 -0.000001277 -0.000001991 33 1 0.000000122 -0.000001376 0.000001338 34 1 0.000000194 -0.000002381 0.000000823 35 1 -0.000000097 0.000001931 -0.000002260 36 1 -0.000000023 0.000001442 -0.000002713 37 1 0.000000132 0.000000690 -0.000003816 38 1 -0.000000297 0.000001477 0.000001714 39 1 -0.000000321 0.000002699 0.000000604 40 1 0.000000231 -0.000001468 -0.000000800 41 1 -0.000000385 0.000003230 0.000000495 42 1 0.000000210 -0.000002944 0.000003106 43 1 0.000000520 -0.000003481 -0.000001818 44 1 -0.000000390 0.000000964 0.000005651 45 1 0.000000335 -0.000002336 -0.000001434 46 1 -0.000000192 0.000001850 -0.000000631 47 1 0.000000148 -0.000001070 -0.000000941 48 1 -0.000000369 0.000003135 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000061 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 2.55D-11 DEPred=-1.30D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.23142896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27856 0.72144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 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0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 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0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.904593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699183 2.560508 2 9 0 -3.564200 -1.141150 1.726112 3 9 0 -6.997824 -1.095861 -1.446833 4 8 0 -0.865138 0.299116 -1.248616 5 7 0 -2.138693 2.031011 0.744914 6 7 0 1.551833 -1.018682 0.226072 7 7 0 -1.836915 2.740401 -0.362811 8 7 0 -3.519370 3.728113 0.763320 9 7 0 8.662046 0.908749 -1.677667 10 6 0 -1.555352 -0.206450 -0.134778 11 6 0 -0.883253 -1.559369 0.254224 12 6 0 -1.436228 0.798077 1.034086 13 6 0 -3.029949 -0.451153 -0.476844 14 6 0 -0.800256 -2.502898 -0.946781 15 6 0 0.480490 -1.380391 0.864376 16 6 0 -3.962136 -0.902174 0.458135 17 6 0 -3.507678 -0.230935 -1.770222 18 6 0 2.651608 -0.963620 1.052154 19 6 0 -5.296486 -1.126423 0.164175 20 6 0 -4.838470 -0.441982 -2.116407 21 6 0 -3.143259 2.630357 1.400138 22 6 0 2.402605 -1.301804 2.359312 23 6 0 -5.711750 -0.886720 -1.136794 24 6 0 3.948695 -0.565168 0.487648 25 6 0 -2.694774 3.745802 -0.308698 26 6 0 5.109999 -0.509776 1.272894 27 6 0 4.036736 -0.229584 -0.871141 28 6 0 6.322518 -0.131763 0.722085 29 6 0 5.244381 0.149915 -1.433834 30 6 0 6.396704 0.200962 -0.638272 31 6 0 7.645477 0.591161 -1.211236 32 1 0 -1.524010 -2.012517 1.016865 33 1 0 -0.379413 1.029945 1.189502 34 1 0 -1.852709 0.390273 1.955068 35 1 0 -0.145843 -2.084440 -1.712900 36 1 0 -1.791224 -2.664018 -1.378811 37 1 0 -0.399236 -3.470715 -0.635004 38 1 0 -1.068414 1.252716 -1.303727 39 1 0 -2.801787 0.108837 -2.519675 40 1 0 -5.983361 -1.475485 0.925889 41 1 0 -5.196848 -0.267885 -3.124663 42 1 0 -3.555737 2.243176 2.321525 43 1 0 3.085089 -1.341497 3.196200 44 1 0 -2.716525 4.514520 -1.069083 45 1 0 5.073538 -0.764556 2.326807 46 1 0 3.139928 -0.270907 -1.478774 47 1 0 7.214237 -0.092734 1.338435 48 1 0 5.301361 0.407524 -2.486100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595121 4.267119 6.292463 0.000000 5 N 5.055902 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122987 4.815579 7 N 5.912189 4.734295 6.521272 2.772882 1.349577 8 N 7.136042 4.963738 6.344694 4.780257 2.187867 9 N 9.345860 12.855695 15.789340 9.556305 11.125840 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835067 12 C 3.653910 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417631 2.906573 14 C 3.918420 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302564 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248913 3.613314 3.610235 2.745185 3.649168 18 C 2.535307 6.254759 9.968649 4.388114 5.657667 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937852 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124279 5.859806 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636042 11.128797 5.189854 6.622886 25 C 7.053712 5.364574 6.576723 4.013808 2.088021 26 C 4.698071 8.708948 12.423356 6.535639 7.699214 27 C 4.973003 8.083990 11.083472 4.944732 6.771842 28 C 6.072587 9.988700 13.530158 7.465368 8.733281 29 C 6.289890 9.446862 12.305434 6.114147 7.924345 30 C 6.761257 10.325269 13.481428 7.288107 8.838285 31 C 8.185532 11.716901 14.742042 8.515706 10.081153 32 H 2.767225 2.329096 6.072290 3.303053 4.099013 33 H 3.256694 3.891590 7.434560 2.591227 2.072404 34 H 3.393032 2.308003 6.344583 3.353684 2.058709 35 H 4.383504 4.939814 6.928039 2.532644 5.191266 36 H 4.786753 3.886273 5.438054 3.107210 5.164712 37 H 3.830548 4.584620 7.059770 3.847754 5.932864 38 H 5.192010 4.597767 6.379200 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324308 3.846035 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843707 3.436313 6.098987 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168654 6.683600 44 H 7.988058 6.365396 7.067431 4.607548 3.129264 45 H 4.428414 8.666786 12.651794 7.013054 7.895179 46 H 4.905288 7.481574 10.171312 4.051969 6.173123 47 H 6.770904 10.836243 14.517116 8.492507 9.609363 48 H 7.114109 9.936765 12.434235 6.290376 8.272216 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608833 10.738341 12.739471 0.000000 10 C 3.231801 2.969042 4.488288 10.393238 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589151 2.425797 3.605261 10.456624 1.545803 13 C 4.670001 3.409157 4.386776 11.831908 1.533403 14 C 3.018411 5.376604 7.010244 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296380 4.661410 12.931012 2.574527 17 C 5.495852 3.687966 4.700323 12.223322 2.546930 18 C 1.376571 5.989051 7.757368 6.861708 4.436286 19 C 6.849446 5.215235 5.204194 14.225854 3.864169 20 C 6.830503 4.712961 5.236654 13.575010 3.842029 21 C 6.061172 2.196960 1.323656 12.320797 3.595120 22 C 2.314018 6.459327 7.932026 7.769449 4.804759 23 C 7.391512 5.363712 5.451022 14.495594 4.329254 24 C 2.453373 6.717391 8.618599 5.392281 5.550732 25 C 6.404682 1.322755 1.352588 11.785597 4.116895 26 C 3.743710 7.842116 9.627324 4.830638 6.819124 27 C 2.828656 6.601438 8.685019 4.831126 5.640409 28 C 4.877713 8.717951 10.571807 3.509255 7.924685 29 C 4.213765 7.615935 9.717732 3.509375 6.931877 30 C 5.070246 8.620737 10.617616 2.590961 7.978389 31 C 6.464514 9.759857 11.764061 1.162684 9.297860 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975698 2.731235 4.161859 9.485954 2.159913 34 H 4.070073 3.300896 3.916529 11.136681 2.193617 35 H 2.788828 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959494 11.051010 2.764578 37 H 3.249706 6.381142 7.969546 10.117988 3.498893 38 H 3.790148 1.920710 4.050613 9.743715 1.932024 39 H 5.269197 3.536689 4.938840 11.522513 2.709380 40 H 7.581396 6.052063 5.759784 15.064893 4.726809 41 H 7.572042 5.288362 5.822229 13.983819 4.712078 42 H 6.412325 3.226026 2.152757 12.924723 4.004452 43 H 3.358086 7.318099 8.674026 7.740842 5.823869 44 H 7.107224 2.102387 2.149581 11.951729 4.950637 45 H 4.108536 8.202020 9.821743 5.631443 7.093171 46 H 2.446981 5.923032 8.084887 5.650215 4.884275 47 H 5.844445 9.635571 11.407890 3.492276 8.893199 48 H 4.842407 7.804208 9.969471 3.492705 7.274627 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451326 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450323 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581615 7.045900 5.325872 3.582591 25 C 5.634122 3.475066 4.213673 6.560686 6.142984 26 C 6.169149 6.679865 8.326090 6.620468 4.728341 27 C 5.219297 5.885517 7.081144 5.345106 4.121075 28 C 7.360712 7.820491 9.434409 7.690338 5.975668 29 C 6.581723 7.151313 8.351146 6.619084 5.506202 30 C 7.542750 8.031696 9.450561 7.694301 6.305570 31 C 8.916926 9.357437 10.751300 8.998529 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744145 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726632 3.782056 3.746067 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920042 6.387466 5.616462 43 H 4.944737 5.449296 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979193 45 H 6.356940 6.818358 8.580512 6.945478 4.859429 46 H 4.566114 5.329014 6.253298 4.559589 3.714016 47 H 8.300353 8.701535 10.409949 8.675436 6.872128 48 H 7.044678 7.611790 8.613081 6.933238 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286137 6.827755 4.503042 4.967806 22 C 6.654631 7.289119 1.372965 8.007833 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797896 1.469648 9.267848 9.165726 25 C 4.878312 4.314081 7.253576 5.543563 5.039919 26 C 9.117096 9.143449 2.509658 10.483531 10.510185 27 C 8.136418 7.597797 2.481219 9.433198 8.964657 28 C 10.316846 10.141705 3.778426 11.674838 11.520457 29 C 9.457611 8.766797 3.760660 10.737437 10.123247 30 C 10.474951 9.978207 4.270776 11.795616 11.350216 31 C 11.821739 11.197373 5.699034 13.127690 12.559285 32 H 2.736695 3.857050 4.305487 3.967848 4.823860 33 H 4.135685 4.487296 3.630462 5.466153 5.742717 34 H 2.891524 4.123422 4.789275 4.167404 5.117062 35 H 4.547004 3.839362 4.089926 5.565099 4.988110 36 H 3.345344 3.003217 5.342256 4.126968 3.842812 37 H 4.526214 4.631124 4.294145 5.487936 5.574457 38 H 4.015139 2.892896 4.929592 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781833 7.101125 4.363320 5.343287 43 H 7.573202 8.328462 2.219827 8.915729 9.582052 44 H 5.764072 4.861775 7.957796 6.324347 5.492400 45 H 9.227908 9.524057 2.744105 10.599307 10.867111 46 H 7.388466 6.654112 2.669064 8.637376 8.005665 47 H 11.240171 11.164331 4.653813 12.608155 12.542952 48 H 9.807967 8.861110 4.628225 11.031379 10.182068 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831974 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959542 0.000000 26 C 8.831358 3.022845 11.093193 1.402964 9.029167 27 C 8.055451 3.775694 9.774219 1.402382 7.837937 28 C 9.883825 4.406270 12.200368 2.424425 9.869629 29 C 9.194373 4.956927 11.009071 2.425332 8.787862 30 C 10.053256 5.215039 12.167425 2.801321 9.763681 31 C 11.286027 6.619654 13.438942 4.229598 10.848369 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665780 3.870578 34 H 2.644133 4.597199 5.107104 6.059908 4.134403 35 H 6.395687 4.867239 5.722390 4.890382 6.516177 36 H 6.130331 5.780778 4.311367 6.390266 6.561047 37 H 6.992463 4.639010 5.928881 5.348556 7.579847 38 H 3.676107 5.656093 5.115234 5.628952 3.138568 39 H 4.673285 7.271872 3.372147 7.420733 4.257626 40 H 5.014881 8.509365 2.162193 9.983309 6.292921 41 H 5.752465 9.428396 2.144692 9.837587 5.504518 42 H 1.081204 6.933264 5.138542 8.219879 3.149161 43 H 7.602222 1.080621 9.816621 2.946991 8.460008 44 H 3.135160 8.472839 6.176516 8.523602 1.081474 45 H 8.938675 2.724624 11.328455 2.165072 9.361404 46 H 7.495592 4.041942 8.879661 2.146511 7.179608 47 H 10.709657 5.065159 13.184775 3.407462 10.753413 48 H 9.558004 5.899373 11.170690 3.408667 8.934392 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389080 33 H 5.701871 5.033392 6.817911 6.267647 7.067088 34 H 7.053705 6.561802 8.284148 7.868362 8.649513 35 H 6.246471 4.652205 7.182046 5.841638 7.013046 36 H 7.700596 6.336349 8.755506 7.577664 8.706244 37 H 6.539029 5.498958 7.627074 6.752592 7.724379 38 H 6.922292 5.333563 7.787590 6.409717 7.568157 39 H 8.795603 7.042556 9.686064 8.119210 9.389378 40 H 11.140720 10.255921 12.380702 11.587597 12.590595 41 H 11.208394 9.504677 12.145443 10.585496 11.866440 42 H 9.152779 8.599611 10.284866 9.794210 10.582161 43 H 2.913953 4.322644 4.250370 5.322036 5.296144 44 H 9.590770 8.255436 10.319909 9.086190 10.091745 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387784 3.255223 0.000000 34 H 10.014059 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497022 4.715380 4.521861 1.776177 37 H 9.030409 2.473890 4.856455 4.871169 1.774211 38 H 8.739456 4.031682 2.596255 3.461022 3.486427 39 H 10.539923 4.317404 4.524857 4.582934 3.537711 40 H 13.949320 4.492493 6.144177 4.647854 6.435111 41 H 13.012473 5.803941 6.595761 6.117197 5.550279 42 H 11.860723 4.892951 3.583635 2.543196 6.828779 43 H 6.630067 5.142330 4.653316 5.377852 5.923694 44 H 11.080795 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852211 7.031694 6.730770 46 H 4.595074 5.568998 4.604093 6.095479 3.760320 47 H 2.674790 8.952425 7.677637 9.100717 8.212692 48 H 2.674674 8.044442 6.794752 8.420511 6.039847 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705043 2.406569 0.000000 40 H 4.929327 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344255 4.655062 43 H 6.816026 5.599305 6.650629 8.332468 9.349281 44 H 7.244551 8.325997 3.662062 4.639130 7.108607 45 H 8.028980 6.785785 7.414427 9.288270 11.167945 46 H 5.482083 4.845245 4.479085 6.044143 9.511457 47 H 9.751577 8.559801 8.797360 10.735287 13.276249 48 H 7.808023 7.138915 6.533482 8.108721 11.938691 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766178 4.166474 9.281395 0.000000 45 H 11.638128 9.138428 2.245581 10.004289 0.000000 46 H 8.497693 8.099063 4.796306 7.574047 4.297090 47 H 13.190335 11.064144 4.696867 11.209057 2.451696 48 H 10.539276 10.243587 6.345035 9.119312 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632251117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3035 1654. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000469 -0.000002909 -0.000001953 2 9 0.000000297 -0.000002220 -0.000000756 3 9 -0.000000151 0.000001186 -0.000000233 4 8 -0.000000141 0.000001383 0.000000567 5 7 -0.000000029 -0.000000973 0.000002671 6 7 0.000000105 -0.000000168 -0.000001304 7 7 -0.000000319 0.000000246 0.000003604 8 7 -0.000000190 -0.000001036 0.000004822 9 7 -0.000000291 0.000002453 0.000000021 10 6 -0.000000062 0.000000050 0.000000102 11 6 0.000000136 -0.000000350 -0.000001568 12 6 0.000000066 -0.000001253 0.000001215 13 6 -0.000000072 0.000000296 -0.000000021 14 6 0.000000031 0.000001032 -0.000002659 15 6 0.000000170 -0.000000988 -0.000001519 16 6 0.000000144 -0.000000798 -0.000000413 17 6 -0.000000206 0.000001783 0.000000331 18 6 0.000000196 -0.000001072 -0.000001312 19 6 0.000000088 -0.000000547 -0.000000478 20 6 -0.000000249 0.000002093 0.000000228 21 6 0.000000117 -0.000001969 0.000003523 22 6 0.000000398 -0.000002552 -0.000001694 23 6 -0.000000087 0.000000908 -0.000000149 24 6 0.000000089 -0.000000325 -0.000001055 25 6 -0.000000205 0.000000138 0.000004679 26 6 0.000000208 -0.000001163 -0.000001136 27 6 -0.000000095 0.000001244 -0.000000660 28 6 0.000000104 -0.000000435 -0.000000911 29 6 -0.000000188 0.000001970 -0.000000398 30 6 -0.000000095 0.000001115 -0.000000486 31 6 -0.000000222 0.000001858 -0.000000218 32 1 0.000000264 -0.000001285 -0.000001992 33 1 0.000000086 -0.000001422 0.000001344 34 1 0.000000239 -0.000002378 0.000000786 35 1 -0.000000095 0.000001926 -0.000002265 36 1 -0.000000017 0.000001445 -0.000002711 37 1 0.000000138 0.000000673 -0.000003814 38 1 -0.000000235 0.000001388 0.000001673 39 1 -0.000000352 0.000002678 0.000000607 40 1 0.000000206 -0.000001467 -0.000000795 41 1 -0.000000399 0.000003222 0.000000480 42 1 0.000000134 -0.000002914 0.000003181 43 1 0.000000514 -0.000003486 -0.000001828 44 1 -0.000000444 0.000001049 0.000005630 45 1 0.000000343 -0.000002381 -0.000001439 46 1 -0.000000205 0.000001881 -0.000000637 47 1 0.000000174 -0.000001105 -0.000000947 48 1 -0.000000365 0.000003180 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001528 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 0.000000025 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= -1.05D-11 DEPred=-1.90D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.04943181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66936 0.33064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.971395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699179 2.560512 2 9 0 -3.564201 -1.141150 1.726112 3 9 0 -6.997822 -1.095862 -1.446836 4 8 0 -0.865136 0.299115 -1.248614 5 7 0 -2.138693 2.031012 0.744913 6 7 0 1.551833 -1.018682 0.226074 7 7 0 -1.836912 2.740401 -0.362811 8 7 0 -3.519371 3.728113 0.763315 9 7 0 8.662043 0.908750 -1.677670 10 6 0 -1.555352 -0.206451 -0.134776 11 6 0 -0.883253 -1.559369 0.254227 12 6 0 -1.436229 0.798078 1.034087 13 6 0 -3.029948 -0.451154 -0.476844 14 6 0 -0.800256 -2.502899 -0.946777 15 6 0 0.480490 -1.380390 0.864379 16 6 0 -3.962136 -0.902175 0.458135 17 6 0 -3.507676 -0.230935 -1.770223 18 6 0 2.651608 -0.963619 1.052155 19 6 0 -5.296486 -1.126424 0.164174 20 6 0 -4.838468 -0.441984 -2.116408 21 6 0 -3.143261 2.630357 1.400133 22 6 0 2.402606 -1.301800 2.359314 23 6 0 -5.711748 -0.886721 -1.136796 24 6 0 3.948694 -0.565168 0.487648 25 6 0 -2.694772 3.745802 -0.308702 26 6 0 5.110002 -0.509788 1.272891 27 6 0 4.036732 -0.229573 -0.871138 28 6 0 6.322520 -0.131775 0.722081 29 6 0 5.244376 0.149927 -1.433832 30 6 0 6.396702 0.200963 -0.638273 31 6 0 7.645474 0.591162 -1.211238 32 1 0 -1.524010 -2.012516 1.016869 33 1 0 -0.379414 1.029946 1.189504 34 1 0 -1.852712 0.390274 1.955069 35 1 0 -0.145843 -2.084443 -1.712896 36 1 0 -1.791224 -2.664020 -1.378806 37 1 0 -0.399236 -3.470716 -0.634999 38 1 0 -1.068411 1.252715 -1.303725 39 1 0 -2.801785 0.108837 -2.519675 40 1 0 -5.983361 -1.475486 0.925887 41 1 0 -5.196845 -0.267887 -3.124665 42 1 0 -3.555742 2.243177 2.321520 43 1 0 3.085090 -1.341491 3.196203 44 1 0 -2.716521 4.514519 -1.069087 45 1 0 5.073544 -0.764578 2.326801 46 1 0 3.139922 -0.270887 -1.478768 47 1 0 7.214241 -0.092754 1.338428 48 1 0 5.301354 0.407545 -2.486096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595119 4.267119 6.292463 0.000000 5 N 5.055901 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712129 3.122985 4.815580 7 N 5.912187 4.734297 6.521274 2.772882 1.349577 8 N 7.136042 4.963739 6.344693 4.780256 2.187867 9 N 9.345860 12.855694 15.789336 9.556301 11.125838 10 C 3.848759 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835066 12 C 3.653910 2.961042 6.377563 2.405376 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918420 4.078981 6.374923 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015988 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248914 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254760 9.968649 4.388112 5.657667 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937853 3.808900 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143828 5.124277 5.859806 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636043 11.128796 5.189851 6.622886 25 C 7.053711 5.364575 6.576724 4.013808 2.088021 26 C 4.698071 8.708951 12.423357 6.535639 7.699220 27 C 4.973003 8.083988 11.083468 4.944725 6.771834 28 C 6.072587 9.988702 13.530158 7.465367 8.733286 29 C 6.289889 9.446860 12.305429 6.114140 7.924337 30 C 6.761257 10.325269 13.481425 7.288103 8.838284 31 C 8.185532 11.716900 14.742038 8.515702 10.081152 32 H 2.767226 2.329095 6.072291 3.303053 4.099013 33 H 3.256692 3.891590 7.434560 2.591227 2.072404 34 H 3.393033 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939813 6.928038 2.532644 5.191266 36 H 4.786753 3.886270 5.438053 3.107210 5.164711 37 H 3.830549 4.584618 7.059770 3.847754 5.932864 38 H 5.192008 4.597768 6.379202 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846034 40 H 6.933700 2.569917 2.608268 5.837285 5.206703 41 H 8.351582 5.192123 2.596954 4.754446 5.441586 42 H 5.843709 3.436313 6.098984 4.874894 2.130430 43 H 2.445228 6.812810 11.103299 6.168652 6.683600 44 H 7.988056 6.365398 7.067433 4.607547 3.129264 45 H 4.428415 8.666792 12.651797 7.013056 7.895192 46 H 4.905287 7.481569 10.171306 4.051958 6.173108 47 H 6.770904 10.836247 14.517117 8.492508 9.609372 48 H 7.114108 9.936761 12.434228 6.290367 8.272204 6 7 8 9 10 6 N 0.000000 7 N 5.095203 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608832 10.738336 12.739468 0.000000 10 C 3.231800 2.969042 4.488288 10.393236 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589152 2.425797 3.605261 10.456623 1.545803 13 C 4.670000 3.409158 4.386775 11.831905 1.533403 14 C 3.018411 5.376604 7.010243 10.085071 2.550135 15 C 1.298477 4.884390 6.488906 8.867919 2.553644 16 C 5.520080 4.296381 4.661410 12.931010 2.574527 17 C 5.495851 3.687967 4.700320 12.223318 2.546930 18 C 1.376571 5.989050 7.757368 6.861708 4.436285 19 C 6.849446 5.215237 5.204194 14.225851 3.864169 20 C 6.830502 4.712962 5.236652 13.575005 3.842030 21 C 6.061173 2.196960 1.323656 12.320796 3.595119 22 C 2.314019 6.459325 7.932027 7.769449 4.804759 23 C 7.391512 5.363713 5.451021 14.495590 4.329254 24 C 2.453373 6.717389 8.618599 5.392281 5.550731 25 C 6.404681 1.322755 1.352588 11.785592 4.116895 26 C 3.743709 7.842121 9.627333 4.830637 6.819126 27 C 2.828655 6.601427 8.685010 4.831126 5.640405 28 C 4.877712 8.717954 10.571814 3.509255 7.924686 29 C 4.213764 7.615924 9.717723 3.509375 6.931872 30 C 5.070245 8.620733 10.617615 2.590961 7.978387 31 C 6.464513 9.759852 11.764059 1.162684 9.297858 32 H 3.327743 4.958996 6.082810 10.933892 2.142228 33 H 2.975699 2.731235 4.161859 9.485954 2.159913 34 H 4.070074 3.300896 3.916529 11.136682 2.193617 35 H 2.788827 5.287869 7.162270 9.302650 2.829140 36 H 4.056946 5.499282 6.959493 11.051009 2.764578 37 H 3.249706 6.381142 7.969546 10.117987 3.498893 38 H 3.790146 1.920710 4.050612 9.743710 1.932024 39 H 5.269196 3.536689 4.938837 11.522508 2.709380 40 H 7.581396 6.052065 5.759785 15.064892 4.726809 41 H 7.572041 5.288363 5.822226 13.983814 4.712078 42 H 6.412327 3.226026 2.152757 12.924724 4.004451 43 H 3.358086 7.318096 8.674026 7.740842 5.823868 44 H 7.107222 2.102387 2.149581 11.951722 4.950637 45 H 4.108536 8.202030 9.821759 5.631443 7.093175 46 H 2.446980 5.923014 8.084869 5.650215 4.884267 47 H 5.844445 9.635578 11.407901 3.492276 8.893201 48 H 4.842406 7.804191 9.969455 3.492705 7.274621 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916080 18 C 3.672445 4.451327 5.905975 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831664 5.824795 20 C 4.744702 4.799854 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609929 6.111299 5.431823 22 C 3.910831 4.571911 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581616 7.045899 5.325871 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679871 8.326091 6.620465 4.728341 27 C 5.219296 5.885511 7.081139 5.345108 4.121074 28 C 7.360711 7.820496 9.434410 7.690335 5.975667 29 C 6.581722 7.151308 8.351142 6.619085 5.506201 30 C 7.542749 8.031696 9.450559 7.694300 6.305570 31 C 8.916925 9.357437 10.751298 8.998528 7.715711 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125490 35 H 2.165422 4.185682 3.537446 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762740 3.868981 2.130447 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605982 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920040 6.387465 5.616464 43 H 4.944738 5.449296 7.188718 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818368 8.580515 6.945473 4.859429 46 H 4.566113 5.329003 6.253291 4.559593 3.714016 47 H 8.300353 8.701542 10.409951 8.675432 6.872127 48 H 7.044677 7.611782 8.613074 6.933240 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814648 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286135 6.827757 4.503041 4.967803 22 C 6.654632 7.289119 1.372965 8.007834 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797894 1.469648 9.267848 9.165725 25 C 4.878313 4.314081 7.253575 5.543565 5.039919 26 C 9.117098 9.143449 2.509658 10.483533 10.510185 27 C 8.136415 7.597792 2.481219 9.433194 8.964652 28 C 10.316847 10.141704 3.778426 11.674839 11.520456 29 C 9.457607 8.766792 3.760660 10.737433 10.123242 30 C 10.474949 9.978204 4.270776 11.795615 11.350212 31 C 11.821738 11.197369 5.699034 13.127688 12.559281 32 H 2.736695 3.857051 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891523 4.123421 4.789278 4.167404 5.117062 35 H 4.547002 3.839362 4.089925 5.565098 4.988109 36 H 3.345342 3.003217 5.342256 4.126966 3.842811 37 H 4.526213 4.631124 4.294144 5.487935 5.574457 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781830 7.101128 4.363318 5.343284 43 H 7.573203 8.328462 2.219827 8.915731 9.582052 44 H 5.764073 4.861775 7.957794 6.324349 5.492400 45 H 9.227912 9.524060 2.744105 10.599311 10.867114 46 H 7.388460 6.654104 2.669064 8.637371 8.005658 47 H 11.240173 11.164332 4.653813 12.608158 12.542953 48 H 9.807962 8.861102 4.628225 11.031373 10.182060 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831976 2.536957 9.801346 0.000000 25 C 2.089372 7.653748 5.590005 7.959540 0.000000 26 C 8.831367 3.022845 11.093194 1.402964 9.029173 27 C 8.055444 3.775694 9.774215 1.402382 7.837925 28 C 9.883832 4.406270 12.200368 2.424425 9.869633 29 C 9.194366 4.956927 11.009066 2.425332 8.787850 30 C 10.053256 5.215039 12.167422 2.801321 9.763678 31 C 11.286026 6.619654 13.438939 4.229597 10.848365 32 H 4.932052 4.210176 4.841781 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665781 3.870578 34 H 2.644134 4.597201 5.107104 6.059910 4.134403 35 H 6.395687 4.867239 5.722389 4.890381 6.516176 36 H 6.130329 5.780778 4.311366 6.390266 6.561047 37 H 6.992462 4.639011 5.928880 5.348555 7.579847 38 H 3.676106 5.656091 5.115235 5.628949 3.138567 39 H 4.673282 7.271871 3.372147 7.420731 4.257625 40 H 5.014880 8.509367 2.162193 9.983309 6.292923 41 H 5.752462 9.428396 2.144692 9.837585 5.504518 42 H 1.081204 6.933267 5.138538 8.219881 3.149161 43 H 7.602223 1.080621 9.816622 2.946991 8.460006 44 H 3.135160 8.472837 6.176517 8.523599 1.081474 45 H 8.938690 2.724624 11.328458 2.165072 9.361417 46 H 7.495577 4.041942 8.879654 2.146511 7.179589 47 H 10.709669 5.065159 13.184777 3.407462 10.753422 48 H 9.557991 5.899373 11.170683 3.408667 8.934374 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701878 5.033386 6.817917 6.267642 7.067088 34 H 7.053712 6.561798 8.284154 7.868359 8.649514 35 H 6.246468 4.652207 7.182043 5.841639 7.013044 36 H 7.700593 6.336350 8.755503 7.577664 8.706242 37 H 6.539024 5.498962 7.627070 6.752596 7.724378 38 H 6.922293 5.333553 7.787590 6.409708 7.568152 39 H 8.795602 7.042550 9.686063 8.119203 9.389373 40 H 11.140722 10.255918 12.380703 11.587594 12.590594 41 H 11.208394 9.504672 12.145441 10.585490 11.866436 42 H 9.152789 8.599605 10.284875 9.794205 10.582162 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590776 8.255423 10.319912 9.086176 10.091740 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387784 3.255222 0.000000 34 H 10.014060 2.600320 1.779291 0.000000 35 H 8.253190 3.058780 4.263554 4.742530 0.000000 36 H 9.983765 2.497023 4.715380 4.521860 1.776177 37 H 9.030408 2.473890 4.856455 4.871169 1.774211 38 H 8.739451 4.031682 2.596254 3.461022 3.486427 39 H 10.539918 4.317405 4.524857 4.582933 3.537711 40 H 13.949319 4.492493 6.144177 4.647853 6.435109 41 H 13.012468 5.803943 6.595761 6.117197 5.550278 42 H 11.860724 4.892951 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653315 5.377854 5.923694 44 H 11.080789 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852223 7.031706 6.730765 46 H 4.595074 5.568997 4.604081 6.095470 3.760325 47 H 2.674790 8.952425 7.677645 9.100725 8.212688 48 H 2.674674 8.044442 6.794744 8.420505 6.039850 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817238 0.000000 39 H 3.164103 4.705044 2.406569 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515277 6.282802 4.761514 2.498849 4.299288 42 H 6.394257 7.166108 4.506688 5.344252 4.655060 43 H 6.816027 5.599306 6.650626 8.332467 9.349283 44 H 7.244552 8.325997 3.662061 4.639129 7.108610 45 H 8.028975 6.785776 7.414432 9.288272 11.167950 46 H 5.482087 4.845254 4.479070 6.044134 9.511452 47 H 9.751573 8.559794 8.797363 10.735287 13.276252 48 H 7.808025 7.138921 6.533469 8.108712 11.938686 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473607 7.597076 0.000000 44 H 5.766179 4.166474 9.281392 0.000000 45 H 11.638130 9.138446 2.245582 10.004301 0.000000 46 H 8.497686 8.099050 4.796306 7.574026 4.297090 47 H 13.190335 11.064158 4.696868 11.209065 2.451696 48 H 10.539267 10.243577 6.345035 9.119291 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633529594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2587 174. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000443 -0.000002914 -0.000001923 2 9 0.000000293 -0.000002228 -0.000000733 3 9 -0.000000123 0.000001185 -0.000000229 4 8 -0.000000206 0.000001360 0.000000556 5 7 -0.000000025 -0.000001012 0.000002710 6 7 0.000000099 -0.000000180 -0.000001242 7 7 -0.000000237 0.000000258 0.000003491 8 7 -0.000000151 -0.000001099 0.000004843 9 7 -0.000000315 0.000002449 0.000000028 10 6 -0.000000008 0.000000038 0.000000086 11 6 0.000000127 -0.000000373 -0.000001568 12 6 0.000000068 -0.000001290 0.000001219 13 6 -0.000000036 0.000000335 -0.000000006 14 6 0.000000034 0.000001011 -0.000002648 15 6 0.000000200 -0.000000983 -0.000001542 16 6 0.000000123 -0.000000796 -0.000000412 17 6 -0.000000216 0.000001776 0.000000311 18 6 0.000000210 -0.000001045 -0.000001342 19 6 0.000000094 -0.000000550 -0.000000485 20 6 -0.000000244 0.000002095 0.000000235 21 6 0.000000025 -0.000001830 0.000003527 22 6 0.000000389 -0.000002575 -0.000001729 23 6 -0.000000103 0.000000917 -0.000000152 24 6 0.000000092 -0.000000329 -0.000001054 25 6 -0.000000284 0.000000146 0.000004764 26 6 0.000000151 -0.000001151 -0.000001156 27 6 -0.000000119 0.000001221 -0.000000665 28 6 0.000000089 -0.000000466 -0.000000771 29 6 -0.000000290 0.000001950 -0.000000462 30 6 -0.000000156 0.000001105 -0.000000478 31 6 -0.000000010 0.000001917 -0.000000305 32 1 0.000000258 -0.000001286 -0.000002000 33 1 0.000000081 -0.000001407 0.000001335 34 1 0.000000231 -0.000002377 0.000000794 35 1 -0.000000094 0.000001933 -0.000002260 36 1 -0.000000013 0.000001443 -0.000002707 37 1 0.000000137 0.000000677 -0.000003816 38 1 -0.000000255 0.000001397 0.000001683 39 1 -0.000000340 0.000002682 0.000000598 40 1 0.000000212 -0.000001465 -0.000000796 41 1 -0.000000397 0.000003223 0.000000482 42 1 0.000000159 -0.000002910 0.000003150 43 1 0.000000492 -0.000003489 -0.000001841 44 1 -0.000000435 0.000001029 0.000005634 45 1 0.000000360 -0.000002355 -0.000001436 46 1 -0.000000162 0.000001873 -0.000000605 47 1 0.000000197 -0.000001081 -0.000000945 48 1 -0.000000341 0.000003169 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000017 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= -2.00D-11 DEPred=-2.97D-12 R= 6.73D+00 Trust test= 6.73D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.81094553D-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= 6.91406010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 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D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.138987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699187 2.560504 2 9 0 -3.564199 -1.141154 1.726110 3 9 0 -6.997826 -1.095857 -1.446832 4 8 0 -0.865139 0.299118 -1.248616 5 7 0 -2.138692 2.031010 0.744918 6 7 0 1.551833 -1.018682 0.226069 7 7 0 -1.836916 2.740401 -0.362806 8 7 0 -3.519367 3.728113 0.763331 9 7 0 8.662048 0.908747 -1.677664 10 6 0 -1.555353 -0.206450 -0.134779 11 6 0 -0.883253 -1.559370 0.254219 12 6 0 -1.436227 0.798075 1.034087 13 6 0 -3.029950 -0.451152 -0.476844 14 6 0 -0.800256 -2.502895 -0.946788 15 6 0 0.480490 -1.380393 0.864372 16 6 0 -3.962136 -0.902176 0.458135 17 6 0 -3.507679 -0.230931 -1.770222 18 6 0 2.651608 -0.963620 1.052151 19 6 0 -5.296486 -1.126424 0.164175 20 6 0 -4.838472 -0.441977 -2.116406 21 6 0 -3.143256 2.630355 1.400145 22 6 0 2.402604 -1.301807 2.359308 23 6 0 -5.711751 -0.886717 -1.136794 24 6 0 3.948694 -0.565168 0.487646 25 6 0 -2.694774 3.745803 -0.308689 26 6 0 5.109992 -0.509751 1.272900 27 6 0 4.036742 -0.229609 -0.871148 28 6 0 6.322512 -0.131739 0.722092 29 6 0 5.244388 0.149889 -1.433840 30 6 0 6.396705 0.200961 -0.638271 31 6 0 7.645479 0.591159 -1.211234 32 1 0 -1.524010 -2.012519 1.016860 33 1 0 -0.379412 1.029942 1.189503 34 1 0 -1.852709 0.390268 1.955068 35 1 0 -0.145843 -2.084437 -1.712906 36 1 0 -1.791224 -2.664014 -1.378819 37 1 0 -0.399237 -3.470714 -0.635014 38 1 0 -1.068415 1.252718 -1.303725 39 1 0 -2.801790 0.108843 -2.519675 40 1 0 -5.983361 -1.475487 0.925889 41 1 0 -5.196851 -0.267878 -3.124661 42 1 0 -3.555732 2.243174 2.321533 43 1 0 3.085088 -1.341503 3.196197 44 1 0 -2.716525 4.514522 -1.069073 45 1 0 5.073526 -0.764509 2.326818 46 1 0 3.139939 -0.270951 -1.478787 47 1 0 7.214226 -0.092689 1.338448 48 1 0 5.301373 0.407478 -2.486111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055900 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712131 3.122987 4.815579 7 N 5.912187 4.734295 6.521271 2.772881 1.349577 8 N 7.136039 4.963741 6.344697 4.780258 2.187867 9 N 9.345860 12.855695 15.789344 9.556308 11.125842 10 C 3.848758 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835067 12 C 3.653908 2.961042 6.377563 2.405376 1.448173 13 C 5.008001 2.369501 4.135282 2.417632 2.906574 14 C 3.918421 4.078983 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222126 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968649 4.388114 5.657665 19 C 6.530299 2.332525 2.343253 4.864667 4.503145 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937849 3.808901 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124278 5.859803 23 C 7.489973 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636041 11.128798 5.189854 6.622885 25 C 7.053710 5.364574 6.576723 4.013809 2.088021 26 C 4.698070 8.708942 12.423354 6.535634 7.699198 27 C 4.973003 8.083995 11.083478 4.944742 6.771857 28 C 6.072587 9.988695 13.530157 7.465364 8.733268 29 C 6.289890 9.446866 12.305440 6.114155 7.924359 30 C 6.761257 10.325269 13.481430 7.288109 8.838286 31 C 8.185532 11.716901 14.742045 8.515709 10.081155 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256692 3.891590 7.434559 2.591227 2.072404 34 H 3.393030 2.308003 6.344582 3.353684 2.058709 35 H 4.383504 4.939815 6.928041 2.532644 5.191266 36 H 4.786753 3.886273 5.438055 3.107208 5.164711 37 H 3.830550 4.584619 7.059771 3.847753 5.932864 38 H 5.192009 4.597767 6.379200 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324309 3.846036 40 H 6.933696 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441587 42 H 5.843703 3.436317 6.098992 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168654 6.683599 44 H 7.988056 6.365397 7.067431 4.607548 3.129264 45 H 4.428413 8.666776 12.651789 7.013043 7.895152 46 H 4.905289 7.481583 10.171321 4.051988 6.173154 47 H 6.770903 10.836236 14.517112 8.492500 9.609342 48 H 7.114109 9.936772 12.434244 6.290390 8.272241 6 7 8 9 10 6 N 0.000000 7 N 5.095204 0.000000 8 N 6.966907 2.252643 0.000000 9 N 7.608833 10.738345 12.739472 0.000000 10 C 3.231801 2.969041 4.488289 10.393240 0.000000 11 C 2.494550 4.447271 5.930073 10.046718 1.559945 12 C 3.589151 2.425797 3.605261 10.456625 1.545803 13 C 4.670001 3.409156 4.386778 11.831911 1.533403 14 C 3.018411 5.376603 7.010245 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867920 2.553644 16 C 5.520080 4.296379 4.661412 12.931013 2.574526 17 C 5.495853 3.687965 4.700325 12.223326 2.546930 18 C 1.376571 5.989050 7.757365 6.861709 4.436285 19 C 6.849446 5.215234 5.204197 14.225856 3.864169 20 C 6.830504 4.712959 5.236657 13.575014 3.842030 21 C 6.061171 2.196960 1.323656 12.320798 3.595121 22 C 2.314019 6.459325 7.932023 7.769448 4.804758 23 C 7.391513 5.363710 5.451025 14.495597 4.329254 24 C 2.453374 6.717391 8.618596 5.392281 5.550732 25 C 6.404682 1.322755 1.352588 11.785601 4.116896 26 C 3.743710 7.842101 9.627305 4.830638 6.819119 27 C 2.828656 6.601457 8.685037 4.831126 5.640417 28 C 4.877713 8.717939 10.571790 3.509255 7.924681 29 C 4.213765 7.615953 9.717749 3.509376 6.931884 30 C 5.070246 8.620740 10.617616 2.590961 7.978390 31 C 6.464514 9.759860 11.764062 1.162684 9.297862 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975697 2.731236 4.161859 9.485955 2.159913 34 H 4.070072 3.300896 3.916529 11.136682 2.193617 35 H 2.788827 5.287869 7.162273 9.302652 2.829140 36 H 4.056946 5.499279 6.959495 11.051011 2.764578 37 H 3.249707 6.381141 7.969547 10.117988 3.498893 38 H 3.790149 1.920709 4.050613 9.743719 1.932024 39 H 5.269199 3.536688 4.938842 11.522518 2.709380 40 H 7.581396 6.052062 5.759787 15.064895 4.726809 41 H 7.572043 5.288360 5.822232 13.983824 4.712078 42 H 6.412324 3.226026 2.152757 12.924722 4.004453 43 H 3.358086 7.318099 8.674023 7.740841 5.823868 44 H 7.107224 2.102387 2.149581 11.951733 4.950637 45 H 4.108536 8.201992 9.821708 5.631443 7.093160 46 H 2.446981 5.923068 8.084922 5.650215 4.884289 47 H 5.844446 9.635551 11.407862 3.492276 8.893192 48 H 4.842407 7.804238 9.969501 3.492706 7.274638 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629051 4.916080 18 C 3.672445 4.451325 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450323 4.831666 5.824794 20 C 4.744701 4.799854 2.441106 4.682155 6.169037 21 C 4.896382 2.530849 3.609933 6.111302 5.431822 22 C 3.910831 4.571908 6.187085 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581614 7.045901 5.325873 3.582591 25 C 5.634122 3.475067 4.213674 6.560686 6.142984 26 C 6.169149 6.679853 8.326085 6.620474 4.728341 27 C 5.219297 5.885529 7.081150 5.345101 4.121075 28 C 7.360712 7.820482 9.434406 7.690343 5.975668 29 C 6.581724 7.151324 8.351153 6.619079 5.506202 30 C 7.542751 8.031697 9.450562 7.694301 6.305570 31 C 8.916927 9.357439 10.751303 8.998530 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185682 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647093 4.943982 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086774 2.870214 3.920045 6.387468 5.616462 43 H 4.944737 5.449294 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356940 6.818336 8.580503 6.945488 4.859428 46 H 4.566115 5.329038 6.253310 4.559576 3.714017 47 H 8.300354 8.701520 10.409944 8.675444 6.872128 48 H 7.044679 7.611808 8.613091 6.933229 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746562 4.286139 6.827753 4.503045 4.967808 22 C 6.654629 7.289119 1.372965 8.007831 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918061 7.797897 1.469648 9.267848 9.165728 25 C 4.878312 4.314082 7.253575 5.543564 5.039919 26 C 9.117092 9.143446 2.509658 10.483528 10.510183 27 C 8.136424 7.597804 2.481219 9.433203 8.964664 28 C 10.316842 10.141703 3.778426 11.674836 11.520455 29 C 9.457616 8.766805 3.760660 10.737442 10.123254 30 C 10.474952 9.978210 4.270776 11.795617 11.350219 31 C 11.821741 11.197376 5.699035 13.127692 12.559289 32 H 2.736695 3.857049 4.305486 3.967848 4.823859 33 H 4.135685 4.487296 3.630460 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547005 3.839364 4.089926 5.565101 4.988112 36 H 3.345344 3.003217 5.342257 4.126969 3.842812 37 H 4.526214 4.631124 4.294147 5.487936 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678402 4.781837 7.101122 4.363325 5.343291 43 H 7.573201 8.328462 2.219827 8.915728 9.582051 44 H 5.764072 4.861775 7.957794 6.324347 5.492400 45 H 9.227899 9.524050 2.744105 10.599300 10.867105 46 H 7.388476 6.654124 2.669064 8.637385 8.005676 47 H 11.240165 11.164327 4.653813 12.608150 12.542949 48 H 9.807976 8.861122 4.628225 11.031387 10.182079 21 22 23 24 25 21 C 0.000000 22 C 6.865745 0.000000 23 C 5.040141 8.845213 0.000000 24 C 7.831972 2.536957 9.801347 0.000000 25 C 2.089372 7.653747 5.590004 7.959541 0.000000 26 C 8.831340 3.022844 11.093190 1.402964 9.029149 27 C 8.055466 3.775694 9.774225 1.402382 7.837956 28 C 9.883809 4.406270 12.200366 2.424425 9.869614 29 C 9.194387 4.956927 11.009077 2.425332 8.787881 30 C 10.053256 5.215039 12.167427 2.801321 9.763683 31 C 11.286027 6.619654 13.438945 4.229598 10.848372 32 H 4.932053 4.210176 4.841780 5.685541 6.023790 33 H 3.200707 3.813806 6.125282 4.665778 3.870579 34 H 2.644133 4.597197 5.107104 6.059906 4.134403 35 H 6.395689 4.867239 5.722392 4.890382 6.516177 36 H 6.130333 5.780779 4.311368 6.390267 6.561047 37 H 6.992464 4.639013 5.928881 5.348558 7.579847 38 H 3.676107 5.656093 5.115234 5.628953 3.138568 39 H 4.673287 7.271872 3.372147 7.420735 4.257627 40 H 5.014884 8.509363 2.162193 9.983309 6.292921 41 H 5.752468 9.428396 2.144692 9.837588 5.504519 42 H 1.081204 6.933260 5.138546 8.219875 3.149161 43 H 7.602219 1.080621 9.816620 2.946991 8.460006 44 H 3.135160 8.472837 6.176516 8.523601 1.081474 45 H 8.938642 2.724622 11.328448 2.165072 9.361372 46 H 7.495623 4.041943 8.879670 2.146511 7.179645 47 H 10.709632 5.065158 13.184771 3.407462 10.753388 48 H 9.558030 5.899373 11.170699 3.408667 8.934425 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806898 6.137206 8.074164 7.516192 8.389081 33 H 5.701857 5.033406 6.817900 6.267659 7.067088 34 H 7.053694 6.561812 8.284139 7.868371 8.649513 35 H 6.246477 4.652199 7.182051 5.841633 7.013046 36 H 7.700601 6.336343 8.755511 7.577659 8.706244 37 H 6.539040 5.498948 7.627084 6.752584 7.724380 38 H 6.922284 5.333577 7.787584 6.409730 7.568160 39 H 8.795600 7.042564 9.686063 8.119218 9.389381 40 H 11.140716 10.255926 12.380699 11.587601 12.590596 41 H 11.208393 9.504684 12.145442 10.585503 11.866444 42 H 9.152760 8.599624 10.284850 9.794222 10.582159 43 H 2.913952 4.322644 4.250369 5.322035 5.296144 44 H 9.590753 8.255457 10.319894 9.086210 10.091748 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387785 3.255223 0.000000 34 H 10.014060 2.600321 1.779291 0.000000 35 H 8.253192 3.058780 4.263553 4.742530 0.000000 36 H 9.983767 2.497023 4.715379 4.521861 1.776177 37 H 9.030409 2.473889 4.856455 4.871169 1.774211 38 H 8.739459 4.031682 2.596255 3.461022 3.486426 39 H 10.539927 4.317404 4.524858 4.582934 3.537712 40 H 13.949322 4.492493 6.144177 4.647853 6.435112 41 H 13.012478 5.803941 6.595761 6.117197 5.550281 42 H 11.860722 4.892954 3.583634 2.543196 6.828781 43 H 6.630066 5.142330 4.653314 5.377850 5.923694 44 H 11.080799 6.955249 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852185 7.031674 6.730779 46 H 4.595074 5.568997 4.604121 6.095499 3.760306 47 H 2.674790 8.952426 7.677619 9.100702 8.212699 48 H 2.674674 8.044442 6.794772 8.420526 6.039838 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506690 5.344258 4.655066 43 H 6.816027 5.599307 6.650629 8.332468 9.349279 44 H 7.244550 8.325997 3.662062 4.639130 7.108608 45 H 8.028989 6.785803 7.414411 9.288263 11.167938 46 H 5.482072 4.845225 4.479113 6.044157 9.511465 47 H 9.751584 8.559815 8.797349 10.735283 13.276243 48 H 7.808015 7.138900 6.533504 8.108734 11.938698 41 42 43 44 45 41 H 0.000000 42 H 6.217692 0.000000 43 H 10.473607 7.597068 0.000000 44 H 5.766178 4.166474 9.281394 0.000000 45 H 11.638123 9.138396 2.245579 10.004256 0.000000 46 H 8.497704 8.099091 4.796307 7.574087 4.297090 47 H 13.190333 11.064119 4.696866 11.209031 2.451696 48 H 10.539287 10.243610 6.345035 9.119348 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2631374438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 759. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000469 -0.000002931 -0.000001967 2 9 0.000000290 -0.000002228 -0.000000728 3 9 -0.000000144 0.000001186 -0.000000236 4 8 -0.000000194 0.000001358 0.000000577 5 7 -0.000000073 -0.000000987 0.000002742 6 7 0.000000039 -0.000000225 -0.000001288 7 7 -0.000000213 0.000000288 0.000003467 8 7 -0.000000179 -0.000001147 0.000004861 9 7 -0.000000232 0.000002472 -0.000000012 10 6 -0.000000010 0.000000046 0.000000066 11 6 0.000000154 -0.000000393 -0.000001534 12 6 0.000000096 -0.000001320 0.000001197 13 6 -0.000000043 0.000000333 0.000000003 14 6 0.000000029 0.000001030 -0.000002649 15 6 0.000000179 -0.000000919 -0.000001548 16 6 0.000000137 -0.000000787 -0.000000427 17 6 -0.000000212 0.000001780 0.000000318 18 6 0.000000211 -0.000001066 -0.000001339 19 6 0.000000069 -0.000000553 -0.000000495 20 6 -0.000000248 0.000002094 0.000000230 21 6 0.000000014 -0.000001824 0.000003532 22 6 0.000000367 -0.000002546 -0.000001651 23 6 -0.000000076 0.000000905 -0.000000137 24 6 0.000000092 -0.000000332 -0.000001065 25 6 -0.000000243 0.000000143 0.000004744 26 6 0.000000274 -0.000001149 -0.000001152 27 6 -0.000000093 0.000001255 -0.000000700 28 6 0.000000110 -0.000000421 -0.000001038 29 6 -0.000000030 0.000001998 -0.000000326 30 6 -0.000000022 0.000001147 -0.000000539 31 6 -0.000000491 0.000001769 -0.000000086 32 1 0.000000260 -0.000001291 -0.000001997 33 1 0.000000087 -0.000001411 0.000001334 34 1 0.000000228 -0.000002373 0.000000792 35 1 -0.000000097 0.000001925 -0.000002259 36 1 -0.000000008 0.000001441 -0.000002708 37 1 0.000000139 0.000000678 -0.000003816 38 1 -0.000000252 0.000001409 0.000001676 39 1 -0.000000343 0.000002686 0.000000600 40 1 0.000000216 -0.000001464 -0.000000794 41 1 -0.000000397 0.000003221 0.000000485 42 1 0.000000159 -0.000002908 0.000003135 43 1 0.000000513 -0.000003484 -0.000001820 44 1 -0.000000436 0.000001034 0.000005635 45 1 0.000000339 -0.000002392 -0.000001423 46 1 -0.000000208 0.000001897 -0.000000615 47 1 0.000000149 -0.000001124 -0.000000957 48 1 -0.000000380 0.000003181 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000038 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.00D-11 DEPred=-2.14D-12 R=-9.35D+00 Trust test=-9.35D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.15954454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13885 0.86115 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 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 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-0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D104 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D106 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 -0.00000 0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-1.717042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699194 2.560507 2 9 0 -3.564199 -1.141144 1.726114 3 9 0 -6.997826 -1.095857 -1.446826 4 8 0 -0.865138 0.299110 -1.248620 5 7 0 -2.138686 2.031011 0.744908 6 7 0 1.551832 -1.018683 0.226073 7 7 0 -1.836909 2.740398 -0.362819 8 7 0 -3.519360 3.728116 0.763314 9 7 0 8.662040 0.908767 -1.677661 10 6 0 -1.555352 -0.206453 -0.134780 11 6 0 -0.883254 -1.559372 0.254224 12 6 0 -1.436224 0.798076 1.034082 13 6 0 -3.029949 -0.451154 -0.476843 14 6 0 -0.800258 -2.502903 -0.946780 15 6 0 0.480489 -1.380395 0.864376 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507679 -0.230938 -1.770222 18 6 0 2.651607 -0.963624 1.052154 19 6 0 -5.296487 -1.126418 0.164180 20 6 0 -4.838472 -0.441984 -2.116404 21 6 0 -3.143250 2.630361 1.400133 22 6 0 2.402605 -1.301813 2.359311 23 6 0 -5.711752 -0.886717 -1.136790 24 6 0 3.948693 -0.565169 0.487649 25 6 0 -2.694766 3.745801 -0.308706 26 6 0 5.109998 -0.509784 1.272894 27 6 0 4.036731 -0.229573 -0.871137 28 6 0 6.322516 -0.131767 0.722086 29 6 0 5.244375 0.149931 -1.433829 30 6 0 6.396700 0.200971 -0.638268 31 6 0 7.645472 0.591174 -1.211231 32 1 0 -1.524012 -2.012518 1.016866 33 1 0 -0.379408 1.029942 1.189496 34 1 0 -1.852705 0.390275 1.955065 35 1 0 -0.145844 -2.084448 -1.712899 36 1 0 -1.791227 -2.664022 -1.378810 37 1 0 -0.399241 -3.470720 -0.635001 38 1 0 -1.068412 1.252709 -1.303732 39 1 0 -2.801789 0.108831 -2.519676 40 1 0 -5.983361 -1.475477 0.925896 41 1 0 -5.196851 -0.267890 -3.124661 42 1 0 -3.555727 2.243183 2.321522 43 1 0 3.085089 -1.341509 3.196199 44 1 0 -2.716517 4.514517 -1.069094 45 1 0 5.073540 -0.764574 2.326804 46 1 0 3.139922 -0.270890 -1.478769 47 1 0 7.214237 -0.092744 1.338434 48 1 0 5.301354 0.407549 -2.486093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055908 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122985 4.815574 7 N 5.912195 4.734294 6.521272 2.772882 1.349577 8 N 7.136047 4.963738 6.344696 4.780257 2.187867 9 N 9.345860 12.855689 15.789339 9.556300 11.125824 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417631 2.906574 14 C 3.918417 4.078985 6.374926 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254757 9.968649 4.388115 5.657663 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937858 3.808899 6.070225 4.200049 1.340778 22 C 1.710429 6.002458 10.143826 5.124281 5.859807 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128796 5.189853 6.622878 25 C 7.053719 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708945 12.423356 6.535640 7.699210 27 C 4.973003 8.083985 11.083471 4.944726 6.771826 28 C 6.072587 9.988696 13.530158 7.465367 8.733274 29 C 6.289889 9.446857 12.305432 6.114140 7.924327 30 C 6.761257 10.325265 13.481427 7.288103 8.838272 31 C 8.185532 11.716896 14.742040 8.515701 10.081139 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939816 6.928042 2.532644 5.191266 36 H 4.786750 3.886276 5.438056 3.107208 5.164712 37 H 3.830544 4.584622 7.059771 3.847753 5.932864 38 H 5.192015 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843712 3.436314 6.098991 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168657 6.683603 44 H 7.988064 6.365395 7.067431 4.607547 3.129264 45 H 4.428414 8.666785 12.651795 7.013057 7.895182 46 H 4.905288 7.481568 10.171310 4.051959 6.173103 47 H 6.770904 10.836241 14.517116 8.492508 9.609359 48 H 7.114109 9.936759 12.434232 6.290367 8.272194 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738325 12.739450 0.000000 10 C 3.231798 2.969041 4.488289 10.393233 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589146 2.425797 3.605261 10.456612 1.545803 13 C 4.670000 3.409156 4.386777 11.831904 1.533403 14 C 3.018413 5.376603 7.010245 10.085076 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296379 4.661410 12.931008 2.574527 17 C 5.495851 3.687966 4.700325 12.223320 2.546930 18 C 1.376571 5.989049 7.757363 6.861708 4.436285 19 C 6.849445 5.215234 5.204195 14.225850 3.864169 20 C 6.830503 4.712961 5.236657 13.575008 3.842030 21 C 6.061166 2.196960 1.323656 12.320778 3.595120 22 C 2.314018 6.459330 7.932028 7.769449 4.804760 23 C 7.391512 5.363711 5.451024 14.495592 4.329254 24 C 2.453373 6.717385 8.618590 5.392281 5.550730 25 C 6.404677 1.322755 1.352588 11.785578 4.116895 26 C 3.743710 7.842115 9.627320 4.830638 6.819124 27 C 2.828655 6.601422 8.685001 4.831126 5.640403 28 C 4.877713 8.717946 10.571798 3.509255 7.924683 29 C 4.213765 7.615916 9.717711 3.509376 6.931870 30 C 5.070246 8.620724 10.617600 2.590961 7.978385 31 C 6.464513 9.759842 11.764042 1.162684 9.297855 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975691 2.731236 4.161859 9.485940 2.159913 34 H 4.070067 3.300896 3.916529 11.136669 2.193617 35 H 2.788830 5.287868 7.162272 9.302656 2.829140 36 H 4.056948 5.499280 6.959495 11.051014 2.764578 37 H 3.249710 6.381141 7.969547 10.117996 3.498893 38 H 3.790146 1.920709 4.050613 9.743706 1.932024 39 H 5.269197 3.536690 4.938842 11.522511 2.709380 40 H 7.581395 6.052062 5.759785 15.064890 4.726809 41 H 7.572042 5.288362 5.822232 13.983818 4.712078 42 H 6.412319 3.226026 2.152757 12.924704 4.004453 43 H 3.358086 7.318104 8.674029 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951709 4.950637 45 H 4.108536 8.202024 9.821746 5.631443 7.093172 46 H 2.446980 5.923011 8.084864 5.650215 4.884266 47 H 5.844445 9.635569 11.407884 3.492276 8.893198 48 H 4.842406 7.804183 9.969443 3.492706 7.274619 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581608 7.045899 5.325874 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620469 4.728341 27 C 5.219297 5.885504 7.081139 5.345112 4.121075 28 C 7.360712 7.820486 9.434408 7.690339 5.975668 29 C 6.581723 7.151299 8.351142 6.619089 5.506202 30 C 7.542750 8.031686 9.450558 7.694304 6.305570 31 C 8.916926 9.357426 10.751297 8.998533 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629557 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387467 5.616461 43 H 4.944737 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356940 6.818359 8.580513 6.945476 4.859429 46 H 4.566114 5.328998 6.253292 4.559596 3.714016 47 H 8.300353 8.701532 10.409949 8.675437 6.872128 48 H 7.044678 7.611773 8.613075 6.933245 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746560 4.286139 6.827751 4.503043 4.967808 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797895 1.469648 9.267846 9.165726 25 C 4.878311 4.314082 7.253573 5.543563 5.039920 26 C 9.117095 9.143449 2.509658 10.483530 10.510186 27 C 8.136414 7.597794 2.481219 9.433195 8.964655 28 C 10.316844 10.141705 3.778426 11.674837 11.520457 29 C 9.457606 8.766794 3.760660 10.737433 10.123245 30 C 10.474947 9.978206 4.270776 11.795613 11.350215 31 C 11.821736 11.197370 5.699034 13.127687 12.559284 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891524 4.123422 4.789271 4.167404 5.117063 35 H 4.547006 3.839364 4.089926 5.565102 4.988112 36 H 3.345346 3.003216 5.342257 4.126971 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678400 4.781836 7.101120 4.363323 5.343291 43 H 7.573202 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861776 7.957793 6.324347 5.492400 45 H 9.227908 9.524059 2.744105 10.599307 10.867113 46 H 7.388461 6.654107 2.669064 8.637372 8.005662 47 H 11.240169 11.164332 4.653813 12.608154 12.542953 48 H 9.807962 8.861106 4.628225 11.031374 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040140 8.845214 0.000000 24 C 7.831966 2.536957 9.801346 0.000000 25 C 2.089372 7.653752 5.590004 7.959534 0.000000 26 C 8.831354 3.022845 11.093193 1.402964 9.029164 27 C 8.055434 3.775694 9.774217 1.402382 7.837919 28 C 9.883816 4.406270 12.200368 2.424425 9.869622 29 C 9.194353 4.956927 11.009069 2.425332 8.787841 30 C 10.053241 5.215039 12.167423 2.801321 9.763667 31 C 11.286010 6.619654 13.438940 4.229598 10.848352 32 H 4.932053 4.210175 4.841779 5.685542 6.023789 33 H 3.200708 3.813810 6.125282 4.665772 3.870579 34 H 2.644133 4.597199 5.107105 6.059901 4.134403 35 H 6.395688 4.867238 5.722393 4.890384 6.516176 36 H 6.130332 5.780777 4.311369 6.390268 6.561047 37 H 6.992463 4.639009 5.928881 5.348560 7.579847 38 H 3.676107 5.656097 5.115234 5.628949 3.138568 39 H 4.673287 7.271874 3.372147 7.420733 4.257628 40 H 5.014881 8.509364 2.162193 9.983307 6.292920 41 H 5.752468 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933264 5.138545 8.219869 3.149161 43 H 7.602224 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472843 6.176516 8.523595 1.081474 45 H 8.938676 2.724624 11.328456 2.165072 9.361409 46 H 7.495571 4.041942 8.879658 2.146511 7.179585 47 H 10.709651 5.065159 13.184775 3.407462 10.753410 48 H 9.557980 5.899373 11.170686 3.408667 8.934365 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701868 5.033376 6.817905 6.267631 7.067075 34 H 7.053701 6.561790 8.284142 7.868349 8.649503 35 H 6.246472 4.652210 7.182047 5.841643 7.013049 36 H 7.700596 6.336353 8.755507 7.577668 8.706247 37 H 6.539031 5.498967 7.627077 6.752602 7.724386 38 H 6.922293 5.333553 7.787589 6.409706 7.568150 39 H 8.795604 7.042553 9.686065 8.119207 9.389376 40 H 11.140718 10.255918 12.380699 11.587594 12.590592 41 H 11.208396 9.504676 12.145444 10.585494 11.866440 42 H 9.152773 8.599594 10.284857 9.794191 10.582145 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590769 8.255418 10.319903 9.086168 10.091730 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387771 3.255224 0.000000 34 H 10.014048 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030417 2.473889 4.856454 4.871169 1.774211 38 H 8.739448 4.031682 2.596255 3.461022 3.486426 39 H 10.539921 4.317403 4.524858 4.582934 3.537711 40 H 13.949317 4.492493 6.144177 4.647854 6.435114 41 H 13.012473 5.803940 6.595762 6.117198 5.550281 42 H 11.860705 4.892953 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653319 5.377853 5.923693 44 H 11.080777 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852213 7.031695 6.730768 46 H 4.595074 5.568998 4.604073 6.095464 3.760329 47 H 2.674790 8.952425 7.677633 9.100712 8.212692 48 H 2.674674 8.044443 6.794732 8.420495 6.039855 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929330 6.131868 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394262 7.166110 4.506689 5.344258 4.655063 43 H 6.816025 5.599303 6.650633 8.332470 9.349279 44 H 7.244550 8.325997 3.662061 4.639131 7.108606 45 H 8.028978 6.785782 7.414432 9.288273 11.167945 46 H 5.482089 4.845259 4.479070 6.044138 9.511453 47 H 9.751577 8.559802 8.797361 10.735288 13.276247 48 H 7.808029 7.138928 6.533467 8.108716 11.938687 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766179 4.166474 9.281400 0.000000 45 H 11.638131 9.138428 2.245581 10.004294 0.000000 46 H 8.497691 8.099043 4.796306 7.574024 4.297090 47 H 13.190337 11.064137 4.696867 11.209055 2.451696 48 H 10.539273 10.243564 6.345035 9.119283 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633994755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3376 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2055. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3356 3005. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000002908 -0.000001927 2 9 0.000000298 -0.000002228 -0.000000736 3 9 -0.000000123 0.000001189 -0.000000227 4 8 -0.000000159 0.000001351 0.000000562 5 7 -0.000000078 -0.000001014 0.000002776 6 7 0.000000108 -0.000000182 -0.000001269 7 7 -0.000000205 0.000000303 0.000003431 8 7 -0.000000119 -0.000001173 0.000004871 9 7 -0.000000288 0.000002451 0.000000016 10 6 -0.000000022 0.000000040 0.000000078 11 6 0.000000139 -0.000000373 -0.000001573 12 6 0.000000100 -0.000001329 0.000001196 13 6 -0.000000026 0.000000332 -0.000000017 14 6 0.000000035 0.000001029 -0.000002661 15 6 0.000000202 -0.000000977 -0.000001535 16 6 0.000000105 -0.000000809 -0.000000377 17 6 -0.000000231 0.000001785 0.000000287 18 6 0.000000187 -0.000001055 -0.000001367 19 6 0.000000081 -0.000000549 -0.000000493 20 6 -0.000000257 0.000002091 0.000000242 21 6 -0.000000022 -0.000001799 0.000003524 22 6 0.000000404 -0.000002558 -0.000001698 23 6 -0.000000092 0.000000911 -0.000000159 24 6 0.000000100 -0.000000321 -0.000001062 25 6 -0.000000288 0.000000168 0.000004750 26 6 0.000000167 -0.000001157 -0.000001147 27 6 -0.000000087 0.000001236 -0.000000664 28 6 0.000000099 -0.000000438 -0.000000862 29 6 -0.000000222 0.000001950 -0.000000407 30 6 -0.000000109 0.000001119 -0.000000516 31 6 -0.000000193 0.000001866 -0.000000221 32 1 0.000000255 -0.000001286 -0.000001989 33 1 0.000000098 -0.000001409 0.000001341 34 1 0.000000226 -0.000002381 0.000000800 35 1 -0.000000098 0.000001927 -0.000002257 36 1 -0.000000016 0.000001445 -0.000002709 37 1 0.000000134 0.000000681 -0.000003813 38 1 -0.000000258 0.000001406 0.000001691 39 1 -0.000000341 0.000002686 0.000000605 40 1 0.000000213 -0.000001467 -0.000000797 41 1 -0.000000396 0.000003224 0.000000485 42 1 0.000000166 -0.000002906 0.000003130 43 1 0.000000508 -0.000003488 -0.000001822 44 1 -0.000000431 0.000001031 0.000005634 45 1 0.000000352 -0.000002362 -0.000001435 46 1 -0.000000182 0.000001873 -0.000000622 47 1 0.000000186 -0.000001092 -0.000000942 48 1 -0.000000354 0.000003167 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000009 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -4.23D-11 DEPred=-1.72D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.71858270D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95394 0.04606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 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2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 0.00000 0.00000 -0.00000 0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D5 -2.81114 0.00000 -0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.690989D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699187 2.560508 2 9 0 -3.564200 -1.141147 1.726113 3 9 0 -6.997825 -1.095858 -1.446830 4 8 0 -0.865137 0.299112 -1.248617 5 7 0 -2.138689 2.031011 0.744911 6 7 0 1.551832 -1.018683 0.226073 7 7 0 -1.836911 2.740399 -0.362815 8 7 0 -3.519364 3.728114 0.763316 9 7 0 8.662042 0.908759 -1.677665 10 6 0 -1.555352 -0.206452 -0.134779 11 6 0 -0.883253 -1.559371 0.254225 12 6 0 -1.436226 0.798077 1.034084 13 6 0 -3.029949 -0.451154 -0.476844 14 6 0 -0.800257 -2.502901 -0.946780 15 6 0 0.480489 -1.380393 0.864376 16 6 0 -3.962136 -0.902173 0.458137 17 6 0 -3.507678 -0.230937 -1.770222 18 6 0 2.651608 -0.963622 1.052154 19 6 0 -5.296486 -1.126421 0.164178 20 6 0 -4.838471 -0.441983 -2.116406 21 6 0 -3.143255 2.630358 1.400134 22 6 0 2.402605 -1.301807 2.359312 23 6 0 -5.711750 -0.886718 -1.136792 24 6 0 3.948693 -0.565168 0.487648 25 6 0 -2.694769 3.745801 -0.308703 26 6 0 5.109999 -0.509782 1.272893 27 6 0 4.036732 -0.229576 -0.871139 28 6 0 6.322517 -0.131767 0.722085 29 6 0 5.244377 0.149925 -1.433831 30 6 0 6.396701 0.200967 -0.638270 31 6 0 7.645473 0.591168 -1.211234 32 1 0 -1.524011 -2.012517 1.016866 33 1 0 -0.379410 1.029943 1.189499 34 1 0 -1.852707 0.390274 1.955067 35 1 0 -0.145843 -2.084445 -1.712899 36 1 0 -1.791225 -2.664020 -1.378810 37 1 0 -0.399239 -3.470718 -0.635002 38 1 0 -1.068412 1.252712 -1.303729 39 1 0 -2.801788 0.108834 -2.519676 40 1 0 -5.983361 -1.475481 0.925892 41 1 0 -5.196849 -0.267888 -3.124662 42 1 0 -3.555733 2.243179 2.321523 43 1 0 3.085089 -1.341501 3.196200 44 1 0 -2.716519 4.514518 -1.069089 45 1 0 5.073540 -0.764569 2.326805 46 1 0 3.139924 -0.270895 -1.478770 47 1 0 7.214237 -0.092742 1.338434 48 1 0 5.301356 0.407540 -2.486096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595122 4.267119 6.292463 0.000000 5 N 5.055904 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332814 8.712130 3.122985 4.815577 7 N 5.912191 4.734295 6.521272 2.772882 1.349577 8 N 7.136044 4.963738 6.344694 4.780257 2.187867 9 N 9.345860 12.855691 15.789338 9.556301 11.125831 10 C 3.848760 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653913 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906574 14 C 3.918419 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968649 4.388113 5.657664 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937855 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143826 5.124279 5.859806 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636040 11.128796 5.189852 6.622881 25 C 7.053715 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708947 12.423356 6.535639 7.699212 27 C 4.973003 8.083987 11.083471 4.944727 6.771832 28 C 6.072587 9.988698 13.530158 7.465367 8.733278 29 C 6.289889 9.446859 12.305432 6.114141 7.924334 30 C 6.761257 10.325266 13.481427 7.288104 8.838277 31 C 8.185532 11.716898 14.742040 8.515702 10.081145 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256696 3.891590 7.434560 2.591227 2.072404 34 H 3.393034 2.308002 6.344582 3.353684 2.058709 35 H 4.383503 4.939815 6.928041 2.532644 5.191266 36 H 4.786752 3.886274 5.438055 3.107209 5.164711 37 H 3.830547 4.584620 7.059771 3.847753 5.932864 38 H 5.192012 4.597767 6.379201 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846036 40 H 6.933698 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441587 42 H 5.843709 3.436313 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168655 6.683601 44 H 7.988060 6.365396 7.067432 4.607547 3.129264 45 H 4.428414 8.666786 12.651795 7.013055 7.895182 46 H 4.905288 7.481570 10.171309 4.051962 6.173110 47 H 6.770904 10.836242 14.517116 8.492507 9.609362 48 H 7.114109 9.936761 12.434232 6.290369 8.272202 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966904 2.252643 0.000000 9 N 7.608832 10.738331 12.739459 0.000000 10 C 3.231799 2.969042 4.488288 10.393235 0.000000 11 C 2.494550 4.447271 5.930072 10.046717 1.559945 12 C 3.589149 2.425797 3.605261 10.456617 1.545803 13 C 4.670000 3.409157 4.386776 11.831905 1.533403 14 C 3.018412 5.376603 7.010244 10.085074 2.550135 15 C 1.298477 4.884391 6.488906 8.867919 2.553644 16 C 5.520080 4.296379 4.661410 12.931009 2.574527 17 C 5.495852 3.687966 4.700323 12.223320 2.546930 18 C 1.376571 5.989049 7.757365 6.861708 4.436285 19 C 6.849446 5.215235 5.204195 14.225851 3.864169 20 C 6.830503 4.712961 5.236655 13.575008 3.842030 21 C 6.061169 2.196960 1.323656 12.320786 3.595120 22 C 2.314019 6.459327 7.932026 7.769449 4.804759 23 C 7.391512 5.363712 5.451023 14.495592 4.329254 24 C 2.453373 6.717387 8.618594 5.392281 5.550730 25 C 6.404679 1.322755 1.352588 11.785585 4.116895 26 C 3.743710 7.842116 9.627323 4.830638 6.819124 27 C 2.828655 6.601427 8.685008 4.831126 5.640405 28 C 4.877713 8.717948 10.571803 3.509255 7.924684 29 C 4.213764 7.615922 9.717719 3.509376 6.931872 30 C 5.070246 8.620729 10.617607 2.590961 7.978386 31 C 6.464513 9.759847 11.764050 1.162684 9.297857 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975695 2.731236 4.161859 9.485946 2.159913 34 H 4.070070 3.300896 3.916529 11.136674 2.193617 35 H 2.788828 5.287869 7.162271 9.302653 2.829140 36 H 4.056947 5.499280 6.959494 11.051012 2.764578 37 H 3.249709 6.381142 7.969546 10.117993 3.498893 38 H 3.790146 1.920709 4.050613 9.743709 1.932024 39 H 5.269197 3.536690 4.938840 11.522511 2.709380 40 H 7.581395 6.052063 5.759784 15.064891 4.726809 41 H 7.572042 5.288362 5.822230 13.983817 4.712078 42 H 6.412322 3.226026 2.152757 12.924713 4.004452 43 H 3.358086 7.318100 8.674027 7.740842 5.823869 44 H 7.107221 2.102387 2.149581 11.951716 4.950637 45 H 4.108536 8.202023 9.821746 5.631443 7.093172 46 H 2.446980 5.923018 8.084872 5.650215 4.884269 47 H 5.844445 9.635571 11.407888 3.492276 8.893198 48 H 4.842406 7.804192 9.969453 3.492706 7.274621 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451324 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571910 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938688 5.581611 7.045899 5.325873 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169149 6.679864 8.326089 6.620468 4.728341 27 C 5.219296 5.885509 7.081140 5.345109 4.121075 28 C 7.360711 7.820488 9.434408 7.690338 5.975667 29 C 6.581723 7.151304 8.351143 6.619086 5.506202 30 C 7.542750 8.031691 9.450558 7.694302 6.305570 31 C 8.916926 9.357431 10.751298 8.998531 7.715712 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449296 7.188717 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818360 8.580513 6.945476 4.859429 46 H 4.566114 5.329004 6.253293 4.559593 3.714016 47 H 8.300353 8.701534 10.409949 8.675436 6.872127 48 H 7.044678 7.611779 8.613076 6.933242 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746559 4.286137 6.827753 4.503042 4.967806 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918060 7.797895 1.469647 9.267847 9.165726 25 C 4.878312 4.314082 7.253574 5.543563 5.039919 26 C 9.117096 9.143449 2.509658 10.483531 10.510185 27 C 8.136415 7.597794 2.481219 9.433195 8.964655 28 C 10.316845 10.141704 3.778426 11.674838 11.520456 29 C 9.457607 8.766794 3.760660 10.737434 10.123245 30 C 10.474948 9.978206 4.270776 11.795614 11.350214 31 C 11.821737 11.197370 5.699034 13.127688 12.559283 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487296 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003217 5.342257 4.126969 3.842812 37 H 4.526214 4.631123 4.294146 5.487937 5.574457 38 H 4.015139 2.892896 4.929591 5.068692 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678398 4.781834 7.101123 4.363320 5.343288 43 H 7.573202 8.328462 2.219827 8.915729 9.582052 44 H 5.764072 4.861775 7.957793 6.324347 5.492400 45 H 9.227908 9.524058 2.744105 10.599308 10.867112 46 H 7.388462 6.654108 2.669064 8.637373 8.005662 47 H 11.240170 11.164332 4.653813 12.608155 12.542952 48 H 9.807963 8.861106 4.628225 11.031375 10.182065 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831970 2.536957 9.801346 0.000000 25 C 2.089372 7.653749 5.590004 7.959537 0.000000 26 C 8.831357 3.022845 11.093193 1.402964 9.029166 27 C 8.055440 3.775694 9.774217 1.402382 7.837925 28 C 9.883821 4.406270 12.200368 2.424425 9.869625 29 C 9.194361 4.956927 11.009069 2.425332 8.787848 30 C 10.053248 5.215039 12.167423 2.801321 9.763672 31 C 11.286017 6.619654 13.438940 4.229598 10.848358 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813808 6.125282 4.665775 3.870579 34 H 2.644134 4.597199 5.107104 6.059904 4.134403 35 H 6.395687 4.867239 5.722392 4.890383 6.516176 36 H 6.130331 5.780778 4.311368 6.390267 6.561046 37 H 6.992463 4.639010 5.928881 5.348559 7.579847 38 H 3.676107 5.656094 5.115235 5.628949 3.138568 39 H 4.673285 7.271873 3.372147 7.420733 4.257627 40 H 5.014881 8.509364 2.162193 9.983308 6.292921 41 H 5.752466 9.428397 2.144692 9.837586 5.504519 42 H 1.081204 6.933264 5.138542 8.219874 3.149161 43 H 7.602223 1.080621 9.816620 2.946991 8.460009 44 H 3.135160 8.472840 6.176516 8.523597 1.081474 45 H 8.938678 2.724624 11.328456 2.165072 9.361408 46 H 7.495578 4.041942 8.879658 2.146511 7.179592 47 H 10.709655 5.065159 13.184775 3.407462 10.753412 48 H 9.557989 5.899373 11.170686 3.408667 8.934374 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516192 8.389080 33 H 5.701870 5.033382 6.817909 6.267637 7.067081 34 H 7.053704 6.561795 8.284145 7.868355 8.649507 35 H 6.246471 4.652208 7.182046 5.841640 7.013047 36 H 7.700595 6.336351 8.755506 7.577666 8.706245 37 H 6.539030 5.498964 7.627076 6.752598 7.724383 38 H 6.922292 5.333555 7.787588 6.409709 7.568151 39 H 8.795603 7.042553 9.686064 8.119207 9.389376 40 H 11.140719 10.255919 12.380700 11.587594 12.590593 41 H 11.208395 9.504676 12.145443 10.585494 11.866439 42 H 9.152777 8.599601 10.284862 9.794199 10.582152 43 H 2.913954 4.322643 4.250370 5.322036 5.296144 44 H 9.590769 8.255424 10.319905 9.086175 10.091735 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387777 3.255223 0.000000 34 H 10.014053 2.600320 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983768 2.497023 4.715379 4.521861 1.776177 37 H 9.030413 2.473889 4.856455 4.871169 1.774211 38 H 8.739450 4.031682 2.596255 3.461022 3.486426 39 H 10.539921 4.317404 4.524858 4.582934 3.537711 40 H 13.949318 4.492493 6.144177 4.647853 6.435112 41 H 13.012472 5.803941 6.595761 6.117197 5.550280 42 H 11.860714 4.892952 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653316 5.377852 5.923693 44 H 11.080784 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852213 7.031696 6.730768 46 H 4.595074 5.568998 4.604080 6.095470 3.760325 47 H 2.674790 8.952425 7.677635 9.100716 8.212691 48 H 2.674674 8.044442 6.794740 8.420501 6.039851 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406569 0.000000 40 H 4.929328 6.131866 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506689 5.344255 4.655062 43 H 6.816026 5.599305 6.650630 8.332468 9.349280 44 H 7.244551 8.325997 3.662061 4.639130 7.108607 45 H 8.028978 6.785783 7.414430 9.288271 11.167946 46 H 5.482087 4.845254 4.479074 6.044139 9.511454 47 H 9.751576 8.559801 8.797360 10.735288 13.276248 48 H 7.808026 7.138923 6.533471 8.108717 11.938688 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473607 7.597073 0.000000 44 H 5.766179 4.166474 9.281396 0.000000 45 H 11.638130 9.138431 2.245581 10.004293 0.000000 46 H 8.497691 8.099050 4.796306 7.574031 4.297090 47 H 13.190336 11.064142 4.696867 11.209056 2.451696 48 H 10.539273 10.243573 6.345035 9.119293 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633878200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000431 -0.000002922 -0.000001903 2 9 0.000000299 -0.000002228 -0.000000718 3 9 -0.000000103 0.000001190 -0.000000223 4 8 -0.000000193 0.000001339 0.000000555 5 7 -0.000000083 -0.000001052 0.000002824 6 7 0.000000139 -0.000000167 -0.000001230 7 7 -0.000000170 0.000000297 0.000003378 8 7 -0.000000097 -0.000001209 0.000004881 9 7 -0.000000266 0.000002468 0.000000004 10 6 0.000000012 0.000000032 0.000000078 11 6 0.000000110 -0.000000378 -0.000001583 12 6 0.000000097 -0.000001340 0.000001206 13 6 -0.000000007 0.000000346 -0.000000001 14 6 0.000000035 0.000001012 -0.000002651 15 6 0.000000212 -0.000000974 -0.000001549 16 6 0.000000090 -0.000000811 -0.000000388 17 6 -0.000000244 0.000001780 0.000000267 18 6 0.000000178 -0.000001054 -0.000001386 19 6 0.000000078 -0.000000545 -0.000000506 20 6 -0.000000250 0.000002089 0.000000248 21 6 -0.000000040 -0.000001719 0.000003503 22 6 0.000000396 -0.000002570 -0.000001719 23 6 -0.000000105 0.000000915 -0.000000154 24 6 0.000000090 -0.000000325 -0.000001080 25 6 -0.000000339 0.000000194 0.000004785 26 6 0.000000150 -0.000001166 -0.000001148 27 6 -0.000000087 0.000001237 -0.000000661 28 6 0.000000120 -0.000000449 -0.000000856 29 6 -0.000000232 0.000001959 -0.000000401 30 6 -0.000000099 0.000001135 -0.000000545 31 6 -0.000000219 0.000001845 -0.000000200 32 1 0.000000252 -0.000001286 -0.000001991 33 1 0.000000094 -0.000001401 0.000001334 34 1 0.000000223 -0.000002378 0.000000802 35 1 -0.000000094 0.000001934 -0.000002258 36 1 -0.000000015 0.000001444 -0.000002707 37 1 0.000000136 0.000000680 -0.000003815 38 1 -0.000000263 0.000001415 0.000001686 39 1 -0.000000335 0.000002684 0.000000600 40 1 0.000000218 -0.000001463 -0.000000796 41 1 -0.000000394 0.000003223 0.000000485 42 1 0.000000179 -0.000002909 0.000003122 43 1 0.000000497 -0.000003489 -0.000001834 44 1 -0.000000428 0.000001019 0.000005634 45 1 0.000000360 -0.000002366 -0.000001432 46 1 -0.000000167 0.000001882 -0.000000604 47 1 0.000000189 -0.000001095 -0.000000942 48 1 -0.000000352 0.000003175 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001528 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 0.000000017 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 Trust test= 0.00D+00 RLast= 8.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.98877058D-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= 6.91406011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 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D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.311495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699224 2.560508 2 9 0 -3.564196 -1.141115 1.726128 3 9 0 -6.997833 -1.095850 -1.446802 4 8 0 -0.865137 0.299084 -1.248635 5 7 0 -2.138667 2.031014 0.744881 6 7 0 1.551827 -1.018687 0.226080 7 7 0 -1.836892 2.740387 -0.362855 8 7 0 -3.519332 3.728126 0.763275 9 7 0 8.662018 0.908829 -1.677645 10 6 0 -1.555349 -0.206463 -0.134786 11 6 0 -0.883258 -1.559381 0.254230 12 6 0 -1.436209 0.798079 1.034064 13 6 0 -3.029949 -0.451158 -0.476841 14 6 0 -0.800266 -2.502923 -0.946765 15 6 0 0.480485 -1.380407 0.864381 16 6 0 -3.962136 -0.902157 0.458150 17 6 0 -3.507681 -0.230958 -1.770221 18 6 0 2.651604 -0.963637 1.052159 19 6 0 -5.296489 -1.126400 0.164199 20 6 0 -4.838477 -0.442001 -2.116396 21 6 0 -3.143224 2.630376 1.400104 22 6 0 2.402604 -1.301840 2.359313 23 6 0 -5.711756 -0.886715 -1.136772 24 6 0 3.948687 -0.565171 0.487656 25 6 0 -2.694743 3.745795 -0.308750 26 6 0 5.110007 -0.509855 1.272883 27 6 0 4.036706 -0.229492 -0.871111 28 6 0 6.322521 -0.131822 0.722078 29 6 0 5.244346 0.150028 -1.433800 30 6 0 6.396686 0.201001 -0.638257 31 6 0 7.645453 0.591222 -1.211217 32 1 0 -1.524018 -2.012517 1.016875 33 1 0 -0.379391 1.029940 1.189470 34 1 0 -1.852688 0.390289 1.955054 35 1 0 -0.145850 -2.084478 -1.712888 36 1 0 -1.791235 -2.664042 -1.378794 37 1 0 -0.399254 -3.470740 -0.634978 38 1 0 -1.068407 1.252684 -1.303757 39 1 0 -2.801792 0.108796 -2.519682 40 1 0 -5.983363 -1.475443 0.925922 41 1 0 -5.196858 -0.267918 -3.124654 42 1 0 -3.555698 2.243211 2.321500 43 1 0 3.085090 -1.341539 3.196200 44 1 0 -2.716494 4.514502 -1.069146 45 1 0 5.073565 -0.764716 2.326777 46 1 0 3.139886 -0.270757 -1.478728 47 1 0 7.214254 -0.092853 1.338412 48 1 0 5.301310 0.407712 -2.486049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595140 4.267119 6.292462 0.000000 5 N 5.055931 3.613500 6.179989 2.931820 0.000000 6 N 2.560021 5.332807 8.712128 3.122983 4.815556 7 N 5.912221 4.734289 6.521271 2.772882 1.349577 8 N 7.136071 4.963729 6.344696 4.780257 2.187867 9 N 9.345861 12.855670 15.789331 9.556282 11.125768 10 C 3.848774 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390152 3.835066 12 C 3.653937 2.961039 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918407 4.078994 6.374930 2.818968 5.020914 15 C 1.746932 4.142381 7.832483 3.015995 4.302561 16 C 5.222131 1.350269 3.589125 3.734635 3.465653 17 C 6.248919 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254750 9.968647 4.388118 5.657654 19 C 6.530300 2.332525 2.343253 4.864667 4.503143 20 C 7.395837 4.108229 2.353443 4.133963 4.646686 21 C 5.937880 3.808891 6.070227 4.200050 1.340778 22 C 1.710429 6.002455 10.143825 5.124293 5.859817 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636029 11.128794 5.189850 6.622855 25 C 7.053744 5.364565 6.576722 4.013808 2.088021 26 C 4.698072 8.708945 12.423361 6.535655 7.699226 27 C 4.973002 8.083961 11.083459 4.944693 6.771746 28 C 6.072588 9.988692 13.530160 7.465375 8.733274 29 C 6.289889 9.446831 12.305420 6.114106 7.924244 30 C 6.761257 10.325249 13.481421 7.288090 8.838227 31 C 8.185532 11.716878 14.742034 8.515685 10.081087 32 H 2.767222 2.329100 6.072284 3.303053 4.099015 33 H 3.256730 3.891589 7.434561 2.591226 2.072404 34 H 3.393053 2.308000 6.344585 3.353684 2.058709 35 H 4.383493 4.939824 6.928049 2.532642 5.191265 36 H 4.786742 3.886289 5.438062 3.107204 5.164713 37 H 3.830524 4.584631 7.059774 3.847752 5.932864 38 H 5.192035 4.597765 6.379199 0.976581 2.438888 39 H 6.457626 4.491152 4.495443 2.324307 3.846042 40 H 6.933695 2.569917 2.608268 5.837284 5.206699 41 H 8.351584 5.192123 2.596954 4.754445 5.441592 42 H 5.843730 3.436306 6.098994 4.874896 2.130430 43 H 2.445228 6.812803 11.103296 6.168670 6.683615 44 H 7.988091 6.365388 7.067428 4.607547 3.129264 45 H 4.428417 8.666797 12.651806 7.013089 7.895238 46 H 4.905285 7.481534 10.171290 4.051897 6.172982 47 H 6.770906 10.836243 14.517122 8.492525 9.609381 48 H 7.114108 9.936725 12.434213 6.290315 8.272078 6 7 8 9 10 6 N 0.000000 7 N 5.095184 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608831 10.738267 12.739380 0.000000 10 C 3.231791 2.969041 4.488288 10.393213 0.000000 11 C 2.494550 4.447271 5.930071 10.046716 1.559945 12 C 3.589127 2.425797 3.605261 10.456568 1.545803 13 C 4.669995 3.409155 4.386776 11.831888 1.533403 14 C 3.018421 5.376602 7.010245 10.085091 2.550136 15 C 1.298477 4.884393 6.488904 8.867918 2.553645 16 C 5.520074 4.296375 4.661405 12.930992 2.574527 17 C 5.495850 3.687968 4.700328 12.223308 2.546930 18 C 1.376571 5.989044 7.757354 6.861708 4.436282 19 C 6.849442 5.215231 5.204191 14.225837 3.864169 20 C 6.830501 4.712962 5.236660 13.574999 3.842029 21 C 6.061146 2.196960 1.323656 12.320714 3.595120 22 C 2.314018 6.459344 7.932038 7.769450 4.804766 23 C 7.391510 5.363710 5.451024 14.495582 4.329254 24 C 2.453373 6.717365 8.618565 5.392281 5.550722 25 C 6.404662 1.322755 1.352588 11.785511 4.116895 26 C 3.743709 7.842138 9.627340 4.830638 6.819131 27 C 2.828654 6.601338 8.684910 4.831126 5.640371 28 C 4.877712 8.717952 10.571801 3.509255 7.924684 29 C 4.213763 7.615827 9.717612 3.509376 6.931838 30 C 5.070244 8.620680 10.617547 2.590961 7.978368 31 C 6.464512 9.759789 11.763979 1.162684 9.297836 32 H 3.327744 4.958996 6.082810 10.933894 2.142228 33 H 2.975668 2.731236 4.161860 9.485889 2.159913 34 H 4.070047 3.300896 3.916529 11.136625 2.193617 35 H 2.788837 5.287867 7.162271 9.302670 2.829140 36 H 4.056954 5.499279 6.959496 11.051028 2.764579 37 H 3.249723 6.381141 7.969547 10.118025 3.498893 38 H 3.790139 1.920710 4.050613 9.743674 1.932024 39 H 5.269196 3.536694 4.938848 11.522500 2.709380 40 H 7.581391 6.052057 5.759778 15.064876 4.726809 41 H 7.572042 5.288365 5.822238 13.983812 4.712078 42 H 6.412299 3.226026 2.152757 12.924640 4.004453 43 H 3.358086 7.318121 8.674043 7.740844 5.823877 44 H 7.107205 2.102387 2.149581 11.951640 4.950636 45 H 4.108536 8.202090 9.821814 5.631443 7.093196 46 H 2.446978 5.922878 8.084728 5.650215 4.884213 47 H 5.844444 9.635600 11.407915 3.492276 8.893208 48 H 4.842405 7.804053 9.969301 3.492705 7.274573 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812304 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451313 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831674 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609932 6.111302 5.431818 22 C 3.910830 4.571918 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526270 24 C 4.938687 5.581587 7.045893 5.325881 3.582590 25 C 5.634121 3.475066 4.213672 6.560685 6.142984 26 C 6.169148 6.679871 8.326096 6.620461 4.728341 27 C 5.219296 5.885439 7.081116 5.345140 4.121073 28 C 7.360711 7.820483 9.434409 7.690336 5.975667 29 C 6.581722 7.151234 8.351117 6.619116 5.506200 30 C 7.542749 8.031650 9.450545 7.694317 6.305569 31 C 8.916925 9.357386 10.751282 8.998547 7.715711 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762935 1.089940 2.829857 4.230701 3.125481 35 H 2.165421 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234880 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718733 38 H 3.220143 2.409845 2.726631 3.782054 3.746073 39 H 3.762736 3.868985 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605994 6.464840 41 H 5.629554 5.707343 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920045 6.387469 5.616456 43 H 4.944737 5.449306 7.188721 5.797324 3.496120 44 H 6.481060 4.458074 5.010675 7.275381 6.979195 45 H 6.356940 6.818401 8.580532 6.945454 4.859429 46 H 4.566113 5.328901 6.253254 4.559644 3.714013 47 H 8.300353 8.701545 10.409957 8.675426 6.872128 48 H 7.044677 7.611685 8.613040 6.933284 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814649 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746556 4.286143 6.827739 4.503041 4.967812 22 C 6.654629 7.289124 1.372965 8.007830 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797893 1.469647 9.267841 9.165725 25 C 4.878306 4.314085 7.253568 5.543558 5.039922 26 C 9.117098 9.143458 2.509658 10.483533 10.510193 27 C 8.136393 7.597775 2.481219 9.433177 8.964640 28 C 10.316843 10.141709 3.778426 11.674836 11.520462 29 C 9.457583 8.766774 3.760659 10.737415 10.123229 30 C 10.474934 9.978197 4.270776 11.795603 11.350209 31 C 11.821721 11.197360 5.699034 13.127675 12.559276 32 H 2.736693 3.857043 4.305487 3.967845 4.823852 33 H 4.135685 4.487297 3.630446 5.466153 5.742718 34 H 2.891524 4.123425 4.789256 4.167406 5.117065 35 H 4.547013 3.839367 4.089929 5.565110 4.988116 36 H 3.345357 3.003215 5.342259 4.126981 3.842812 37 H 4.526221 4.631122 4.294151 5.487944 5.574457 38 H 4.015137 2.892896 4.929594 5.068690 4.212573 39 H 3.352001 1.084161 6.606640 3.866839 2.148046 40 H 2.152400 3.866126 8.651042 1.083443 3.410934 41 H 3.842301 2.165449 8.917855 3.400511 1.084124 42 H 3.678397 4.781841 7.101105 4.363322 5.343296 43 H 7.573200 8.328467 2.219827 8.915726 9.582054 44 H 5.764066 4.861777 7.957790 6.324341 5.492401 45 H 9.227922 9.524079 2.744105 10.599319 10.867130 46 H 7.388428 6.654074 2.669063 8.637346 8.005637 47 H 11.240174 11.164344 4.653814 12.608159 12.542963 48 H 9.807930 8.861074 4.628224 11.031349 10.182040 21 22 23 24 25 21 C 0.000000 22 C 6.865757 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831939 2.536957 9.801343 0.000000 25 C 2.089372 7.653766 5.590003 7.959513 0.000000 26 C 8.831368 3.022847 11.093198 1.402964 9.029189 27 C 8.055350 3.775693 9.774203 1.402382 7.837829 28 C 9.883814 4.406272 12.200370 2.424425 9.869629 29 C 9.194263 4.956927 11.009053 2.425332 8.787742 30 C 10.053191 5.215040 12.167416 2.801321 9.763617 31 C 11.285951 6.619655 13.438931 4.229598 10.848292 32 H 4.932053 4.210174 4.841774 5.685542 6.023789 33 H 3.200708 3.813821 6.125283 4.665745 3.870579 34 H 2.644134 4.597199 5.107107 6.059877 4.134403 35 H 6.395688 4.867234 5.722400 4.890390 6.516175 36 H 6.130335 5.780773 4.311374 6.390274 6.561046 37 H 6.992464 4.638999 5.928884 5.348573 7.579846 38 H 3.676108 5.656112 5.115233 5.628942 3.138568 39 H 4.673293 7.271880 3.372147 7.420733 4.257633 40 H 5.014877 8.509360 2.162193 9.983300 6.292914 41 H 5.752474 9.428400 2.144692 9.837587 5.504524 42 H 1.081204 6.933266 5.138548 8.219841 3.149161 43 H 7.602234 1.080621 9.816619 2.946992 8.460030 44 H 3.135160 8.472859 6.176513 8.523576 1.081474 45 H 8.938735 2.724626 11.328469 2.165072 9.361480 46 H 7.495447 4.041940 8.879634 2.146510 7.179445 47 H 10.709674 5.065161 13.184782 3.407462 10.753445 48 H 9.557854 5.899373 11.170663 3.408667 8.934220 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701879 5.033297 6.817901 6.267553 7.067032 34 H 7.053704 6.561730 8.284134 7.868288 8.649466 35 H 6.246463 4.652240 7.182044 5.841671 7.013061 36 H 7.700589 6.336378 8.755504 7.577693 8.706258 37 H 6.539016 5.499017 7.627073 6.752652 7.724409 38 H 6.922313 5.333499 7.787598 6.409650 7.568126 39 H 8.795616 7.042534 9.686072 8.119186 9.389369 40 H 11.140719 10.255901 12.380697 11.587576 12.590581 41 H 11.208405 9.504664 12.145450 10.585481 11.866436 42 H 9.152782 8.599513 10.284850 9.794104 10.582094 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590798 8.255327 10.319914 9.086066 10.091680 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392626 1.084061 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387723 3.255228 0.000000 34 H 10.014007 2.600323 1.779291 0.000000 35 H 8.253208 3.058780 4.263546 4.742528 0.000000 36 H 9.983783 2.497023 4.715378 4.521865 1.776177 37 H 9.030443 2.473889 4.856452 4.871169 1.774211 38 H 8.739419 4.031682 2.596255 3.461022 3.486424 39 H 10.539912 4.317397 4.524859 4.582937 3.537711 40 H 13.949305 4.492491 6.144177 4.647854 6.435122 41 H 13.012467 5.803933 6.595763 6.117201 5.550284 42 H 11.860647 4.892953 3.583635 2.543196 6.828781 43 H 6.630069 5.142329 4.653333 5.377854 5.923688 44 H 11.080716 6.955247 4.765036 5.186625 7.111200 45 H 4.579365 6.841122 5.852263 7.031727 6.730747 46 H 4.595074 5.569001 4.603956 6.095378 3.760382 47 H 2.674790 8.952424 7.677649 9.100720 8.212681 48 H 2.674674 8.044445 6.794628 8.420415 6.039896 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164092 4.705038 2.406570 0.000000 40 H 4.929343 6.131875 6.047392 4.950192 0.000000 41 H 4.515274 6.282799 4.761513 2.498849 4.299288 42 H 6.394266 7.166110 4.506690 5.344263 4.655060 43 H 6.816020 5.599292 6.650650 8.332476 9.349274 44 H 7.244549 8.325996 3.662061 4.639136 7.108599 45 H 8.028959 6.785742 7.414479 9.288296 11.167953 46 H 5.482130 4.845339 4.478975 6.044103 9.511429 47 H 9.751567 8.559783 8.797386 10.735303 13.276249 48 H 7.808066 7.138998 6.533382 8.108683 11.938663 41 42 43 44 45 41 H 0.000000 42 H 6.217698 0.000000 43 H 10.473610 7.597078 0.000000 44 H 5.766183 4.166474 9.281421 0.000000 45 H 11.638148 9.138480 2.245585 10.004372 0.000000 46 H 8.497669 8.098927 4.796305 7.573880 4.297090 47 H 13.190349 11.064154 4.696870 11.209095 2.451697 48 H 10.539251 10.243445 6.345035 9.119130 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641050696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3376 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2787 2550. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000411 -0.000002829 -0.000001949 2 9 0.000000307 -0.000002230 -0.000000751 3 9 -0.000000130 0.000001185 -0.000000225 4 8 -0.000000087 0.000001376 0.000000540 5 7 0.000000045 -0.000001067 0.000002689 6 7 0.000000044 -0.000000159 -0.000001295 7 7 -0.000000315 0.000000314 0.000003569 8 7 -0.000000090 -0.000001034 0.000004759 9 7 -0.000000332 0.000002426 0.000000040 10 6 -0.000000111 0.000000019 0.000000154 11 6 0.000000170 -0.000000314 -0.000001584 12 6 0.000000098 -0.000001283 0.000001198 13 6 -0.000000055 0.000000304 -0.000000076 14 6 0.000000042 0.000001050 -0.000002666 15 6 0.000000193 -0.000001091 -0.000001527 16 6 0.000000100 -0.000000810 -0.000000389 17 6 -0.000000205 0.000001787 0.000000333 18 6 0.000000166 -0.000001054 -0.000001314 19 6 0.000000122 -0.000000548 -0.000000459 20 6 -0.000000276 0.000002090 0.000000241 21 6 0.000000021 -0.000001919 0.000003510 22 6 0.000000463 -0.000002589 -0.000001698 23 6 -0.000000100 0.000000919 -0.000000178 24 6 0.000000128 -0.000000314 -0.000000983 25 6 -0.000000302 0.000000159 0.000004743 26 6 0.000000234 -0.000001139 -0.000001130 27 6 -0.000000096 0.000001256 -0.000000751 28 6 0.000000091 -0.000000400 -0.000000945 29 6 -0.000000198 0.000001932 -0.000000407 30 6 -0.000000063 0.000001089 -0.000000394 31 6 -0.000000180 0.000001890 -0.000000246 32 1 0.000000269 -0.000001272 -0.000001999 33 1 0.000000084 -0.000001414 0.000001359 34 1 0.000000236 -0.000002383 0.000000798 35 1 -0.000000101 0.000001923 -0.000002265 36 1 -0.000000028 0.000001448 -0.000002718 37 1 0.000000127 0.000000678 -0.000003815 38 1 -0.000000246 0.000001384 0.000001701 39 1 -0.000000353 0.000002684 0.000000614 40 1 0.000000199 -0.000001476 -0.000000802 41 1 -0.000000403 0.000003229 0.000000477 42 1 0.000000128 -0.000002924 0.000003192 43 1 0.000000520 -0.000003492 -0.000001813 44 1 -0.000000433 0.000001032 0.000005647 45 1 0.000000341 -0.000002361 -0.000001440 46 1 -0.000000214 0.000001857 -0.000000654 47 1 0.000000156 -0.000001092 -0.000000942 48 1 -0.000000373 0.000003163 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001528 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 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= 2.73D-11 DEPred=-7.31D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.58299118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35566 0.64434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 -0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 -0.00000 -0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 0.00000 2.09010 A79 2.09999 -0.00000 -0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81115 0.00000 0.00000 -0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 -0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 -0.00000 0.00000 -0.00000 1.10212 D12 -3.12184 -0.00000 -0.00000 0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 0.00000 0.00000 2.11272 D14 -2.08402 -0.00000 -0.00000 0.00000 0.00000 -2.08401 D15 -0.02478 -0.00000 -0.00000 0.00000 0.00000 -0.02478 D16 -0.00519 -0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 -0.00000 -0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 0.00000 -0.00000 0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 0.00000 0.00516 D23 -3.13786 -0.00000 -0.00000 0.00000 -0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D26 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 -0.00000 0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 -0.00000 0.00000 -0.00000 1.24385 D32 -2.99116 -0.00000 -0.00000 0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 -0.00000 0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00000 0.00000 -0.00000 -0.82666 D35 1.22151 -0.00000 -0.00000 0.00000 -0.00000 1.22151 D36 1.17175 -0.00000 -0.00000 0.00000 -0.00000 1.17174 D37 -2.94271 0.00000 -0.00000 0.00000 -0.00000 -2.94272 D38 -0.89454 -0.00000 -0.00000 0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 -0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 0.00000 -0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 -0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06556 -0.00000 -0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 -0.00000 -0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 -0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 -0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 -0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 -0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 -0.00000 0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 -0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 -0.00000 -0.00000 0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 -0.00000 0.00000 -0.00000 -2.01134 D52 -0.98665 0.00000 -0.00000 0.00000 -0.00000 -0.98666 D53 2.15880 0.00000 -0.00000 0.00000 -0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 -0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91647 -0.00000 -0.00002 0.00000 -0.00002 1.91645 D64 -1.25244 -0.00000 -0.00001 0.00000 -0.00001 -1.25245 D65 -2.18632 -0.00000 -0.00002 0.00000 -0.00002 -2.18634 D66 0.92795 -0.00000 -0.00001 0.00000 -0.00001 0.92794 D67 -0.12140 -0.00000 -0.00002 0.00000 -0.00002 -0.12141 D68 2.99288 -0.00000 -0.00001 0.00000 -0.00001 2.99286 D69 -0.00192 -0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 -0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 -0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 -0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.369906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699202 2.560508 2 9 0 -3.564198 -1.141135 1.726119 3 9 0 -6.997829 -1.095854 -1.446818 4 8 0 -0.865137 0.299101 -1.248624 5 7 0 -2.138680 2.031012 0.744899 6 7 0 1.551830 -1.018685 0.226075 7 7 0 -1.836903 2.740394 -0.362831 8 7 0 -3.519350 3.728119 0.763301 9 7 0 8.662032 0.908787 -1.677656 10 6 0 -1.555351 -0.206457 -0.134782 11 6 0 -0.883255 -1.559375 0.254226 12 6 0 -1.436219 0.798077 1.034076 13 6 0 -3.029949 -0.451156 -0.476843 14 6 0 -0.800261 -2.502910 -0.946775 15 6 0 0.480488 -1.380400 0.864378 16 6 0 -3.962136 -0.902167 0.458142 17 6 0 -3.507680 -0.230945 -1.770222 18 6 0 2.651606 -0.963628 1.052156 19 6 0 -5.296487 -1.126412 0.164187 20 6 0 -4.838474 -0.441990 -2.116402 21 6 0 -3.143241 2.630365 1.400123 22 6 0 2.402605 -1.301821 2.359312 23 6 0 -5.711753 -0.886716 -1.136784 24 6 0 3.948691 -0.565169 0.487651 25 6 0 -2.694758 3.745799 -0.308721 26 6 0 5.110001 -0.509807 1.272890 27 6 0 4.036723 -0.229546 -0.871128 28 6 0 6.322518 -0.131785 0.722083 29 6 0 5.244366 0.149963 -1.433819 30 6 0 6.396695 0.200981 -0.638264 31 6 0 7.645465 0.591190 -1.211227 32 1 0 -1.524014 -2.012518 1.016869 33 1 0 -0.379402 1.029941 1.189488 34 1 0 -1.852699 0.390279 1.955062 35 1 0 -0.145846 -2.084458 -1.712895 36 1 0 -1.791230 -2.664028 -1.378805 37 1 0 -0.399246 -3.470727 -0.634994 38 1 0 -1.068410 1.252701 -1.303740 39 1 0 -2.801790 0.108819 -2.519678 40 1 0 -5.983362 -1.475466 0.925904 41 1 0 -5.196853 -0.267898 -3.124658 42 1 0 -3.555718 2.243192 2.321515 43 1 0 3.085089 -1.341517 3.196200 44 1 0 -2.716508 4.514512 -1.069111 45 1 0 5.073548 -0.764621 2.326795 46 1 0 3.139910 -0.270846 -1.478755 47 1 0 7.214242 -0.092780 1.338427 48 1 0 5.301339 0.407603 -2.486079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595129 4.267119 6.292463 0.000000 5 N 5.055914 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712129 3.122984 4.815568 7 N 5.912202 4.734293 6.521272 2.772882 1.349577 8 N 7.136054 4.963735 6.344695 4.780257 2.187867 9 N 9.345860 12.855683 15.789336 9.556293 11.125805 10 C 3.848765 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653922 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254754 9.968648 4.388115 5.657660 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646684 21 C 5.937864 3.808897 6.070225 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124284 5.859809 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636035 11.128795 5.189851 6.622870 25 C 7.053726 5.364571 6.576723 4.013808 2.088021 26 C 4.698071 8.708945 12.423358 6.535644 7.699215 27 C 4.973003 8.083977 11.083467 4.944714 6.771799 28 C 6.072587 9.988695 13.530159 7.465369 8.733274 29 C 6.289889 9.446848 12.305428 6.114128 7.924299 30 C 6.761257 10.325259 13.481425 7.288098 8.838257 31 C 8.185532 11.716889 14.742038 8.515695 10.081121 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256709 3.891589 7.434560 2.591227 2.072404 34 H 3.393041 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939819 6.928045 2.532643 5.191265 36 H 4.786748 3.886280 5.438058 3.107206 5.164712 37 H 3.830539 4.584624 7.059772 3.847753 5.932864 38 H 5.192021 4.597766 6.379200 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846038 40 H 6.933696 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843717 3.436312 6.098991 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168661 6.683606 44 H 7.988072 6.365393 7.067431 4.607547 3.129264 45 H 4.428415 8.666789 12.651799 7.013067 7.895200 46 H 4.905287 7.481556 10.171303 4.051938 6.173063 47 H 6.770904 10.836241 14.517118 8.492513 9.609366 48 H 7.114108 9.936747 12.434226 6.290349 8.272155 6 7 8 9 10 6 N 0.000000 7 N 5.095194 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608832 10.738305 12.739426 0.000000 10 C 3.231796 2.969041 4.488289 10.393226 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589140 2.425797 3.605261 10.456597 1.545803 13 C 4.669998 3.409156 4.386777 11.831899 1.533403 14 C 3.018416 5.376602 7.010245 10.085081 2.550135 15 C 1.298477 4.884392 6.488905 8.867919 2.553644 16 C 5.520077 4.296378 4.661409 12.931002 2.574527 17 C 5.495851 3.687967 4.700326 12.223316 2.546930 18 C 1.376571 5.989047 7.757360 6.861708 4.436284 19 C 6.849444 5.215234 5.204194 14.225846 3.864169 20 C 6.830502 4.712961 5.236658 13.575005 3.842030 21 C 6.061160 2.196960 1.323656 12.320757 3.595120 22 C 2.314019 6.459333 7.932030 7.769449 4.804762 23 C 7.391512 5.363711 5.451024 14.495588 4.329254 24 C 2.453373 6.717378 8.618581 5.392281 5.550727 25 C 6.404672 1.322755 1.352588 11.785555 4.116895 26 C 3.743709 7.842122 9.627326 4.830638 6.819126 27 C 2.828655 6.601393 8.684970 4.831126 5.640392 28 C 4.877712 8.717947 10.571798 3.509255 7.924683 29 C 4.213764 7.615886 9.717677 3.509376 6.931859 30 C 5.070245 8.620709 10.617582 2.590961 7.978379 31 C 6.464513 9.759824 11.764021 1.162684 9.297848 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975684 2.731236 4.161859 9.485923 2.159913 34 H 4.070061 3.300896 3.916529 11.136655 2.193617 35 H 2.788832 5.287868 7.162272 9.302660 2.829140 36 H 4.056950 5.499279 6.959495 11.051018 2.764578 37 H 3.249715 6.381141 7.969547 10.118006 3.498893 38 H 3.790143 1.920709 4.050613 9.743695 1.932024 39 H 5.269197 3.536691 4.938844 11.522507 2.709380 40 H 7.581394 6.052060 5.759783 15.064885 4.726809 41 H 7.572042 5.288363 5.822234 13.983816 4.712078 42 H 6.412313 3.226026 2.152757 12.924682 4.004453 43 H 3.358086 7.318108 8.674032 7.740842 5.823872 44 H 7.107214 2.102387 2.149581 11.951685 4.950637 45 H 4.108536 8.202045 9.821768 5.631443 7.093180 46 H 2.446979 5.922966 8.084818 5.650215 4.884248 47 H 5.844445 9.635579 11.407894 3.492276 8.893201 48 H 4.842406 7.804140 9.969396 3.492706 7.274604 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174064 6.526271 24 C 4.938687 5.581601 7.045896 5.325876 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679864 8.326091 6.620466 4.728341 27 C 5.219296 5.885482 7.081131 5.345121 4.121074 28 C 7.360711 7.820484 9.434408 7.690338 5.975667 29 C 6.581723 7.151277 8.351133 6.619098 5.506201 30 C 7.542750 8.031674 9.450553 7.694308 6.305569 31 C 8.916925 9.357413 10.751292 8.998538 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605988 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616460 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356939 6.818373 8.580519 6.945469 4.859429 46 H 4.566113 5.328965 6.253279 4.559612 3.714015 47 H 8.300353 8.701536 10.409951 8.675433 6.872127 48 H 7.044677 7.611744 8.613063 6.933258 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286140 6.827747 4.503042 4.967809 22 C 6.654629 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797894 1.469647 9.267844 9.165726 25 C 4.878310 4.314083 7.253571 5.543562 5.039920 26 C 9.117096 9.143452 2.509658 10.483531 10.510188 27 C 8.136407 7.597788 2.481219 9.433189 8.964650 28 C 10.316843 10.141706 3.778426 11.674836 11.520458 29 C 9.457598 8.766787 3.760659 10.737427 10.123240 30 C 10.474943 9.978203 4.270776 11.795610 11.350212 31 C 11.821730 11.197367 5.699034 13.127683 12.559281 32 H 2.736694 3.857047 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891523 4.123423 4.789266 4.167405 5.117063 35 H 4.547008 3.839365 4.089927 5.565105 4.988114 36 H 3.345350 3.003216 5.342258 4.126974 3.842812 37 H 4.526216 4.631123 4.294149 5.487939 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781837 7.101115 4.363322 5.343292 43 H 7.573201 8.328464 2.219827 8.915727 9.582053 44 H 5.764070 4.861776 7.957791 6.324345 5.492401 45 H 9.227912 9.524066 2.744105 10.599311 10.867118 46 H 7.388450 6.654096 2.669063 8.637364 8.005654 47 H 11.240171 11.164336 4.653813 12.608155 12.542956 48 H 9.807951 8.861095 4.628225 11.031366 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040140 8.845213 0.000000 24 C 7.831957 2.536957 9.801345 0.000000 25 C 2.089372 7.653755 5.590004 7.959526 0.000000 26 C 8.831358 3.022845 11.093194 1.402964 9.029172 27 C 8.055406 3.775693 9.774212 1.402382 7.837889 28 C 9.883815 4.406271 12.200368 2.424425 9.869624 29 C 9.194323 4.956927 11.009063 2.425332 8.787808 30 C 10.053224 5.215040 12.167421 2.801321 9.763649 31 C 11.285990 6.619654 13.438937 4.229598 10.848331 32 H 4.932053 4.210175 4.841778 5.685542 6.023789 33 H 3.200708 3.813812 6.125282 4.665763 3.870579 34 H 2.644134 4.597198 5.107105 6.059893 4.134403 35 H 6.395688 4.867237 5.722396 4.890386 6.516176 36 H 6.130333 5.780776 4.311371 6.390270 6.561046 37 H 6.992463 4.639007 5.928882 5.348565 7.579847 38 H 3.676107 5.656100 5.115234 5.628946 3.138568 39 H 4.673289 7.271876 3.372147 7.420733 4.257629 40 H 5.014880 8.509362 2.162193 9.983305 6.292918 41 H 5.752469 9.428398 2.144692 9.837587 5.504521 42 H 1.081204 6.933264 5.138545 8.219859 3.149161 43 H 7.602226 1.080621 9.816620 2.946992 8.460016 44 H 3.135160 8.472847 6.176515 8.523588 1.081474 45 H 8.938695 2.724624 11.328460 2.165072 9.361432 46 H 7.495530 4.041941 8.879650 2.146510 7.179538 47 H 10.709659 5.065160 13.184777 3.407462 10.753421 48 H 9.557938 5.899373 11.170678 3.408667 8.934316 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516193 8.389081 33 H 5.701871 5.033350 6.817904 6.267605 7.067061 34 H 7.053702 6.561770 8.284139 7.868329 8.649490 35 H 6.246468 4.652220 7.182046 5.841652 7.013052 36 H 7.700594 6.336361 8.755506 7.577676 8.706250 37 H 6.539027 5.498984 7.627076 6.752619 7.724394 38 H 6.922299 5.333534 7.787591 6.409687 7.568141 39 H 8.795608 7.042547 9.686067 8.119200 9.389374 40 H 11.140718 10.255912 12.380699 11.587587 12.590588 41 H 11.208399 9.504672 12.145446 10.585490 11.866439 42 H 9.152776 8.599567 10.284854 9.794162 10.582128 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590777 8.255387 10.319905 9.086133 10.091712 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387755 3.255225 0.000000 34 H 10.014034 2.600322 1.779291 0.000000 35 H 8.253199 3.058780 4.263550 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521862 1.776177 37 H 9.030426 2.473889 4.856454 4.871169 1.774211 38 H 8.739438 4.031682 2.596255 3.461022 3.486425 39 H 10.539918 4.317401 4.524858 4.582935 3.537712 40 H 13.949313 4.492492 6.144176 4.647854 6.435117 41 H 13.012471 5.803938 6.595762 6.117199 5.550283 42 H 11.860686 4.892953 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653322 5.377852 5.923691 44 H 11.080756 6.955248 4.765036 5.186626 7.111201 45 H 4.579365 6.841124 5.852229 7.031705 6.730761 46 H 4.595074 5.568999 4.604034 6.095436 3.760346 47 H 2.674790 8.952425 7.677638 9.100715 8.212688 48 H 2.674674 8.044443 6.794698 8.420469 6.039868 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705041 2.406570 0.000000 40 H 4.929334 6.131870 6.047393 4.950192 0.000000 41 H 4.515276 6.282800 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344259 4.655062 43 H 6.816025 5.599301 6.650637 8.332472 9.349277 44 H 7.244549 8.325996 3.662061 4.639132 7.108604 45 H 8.028972 6.785770 7.414447 9.288280 11.167947 46 H 5.482102 4.845286 4.479038 6.044127 9.511445 47 H 9.751574 8.559796 8.797368 10.735293 13.276248 48 H 7.808041 7.138951 6.533438 8.108705 11.938679 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766181 4.166474 9.281405 0.000000 45 H 11.638136 9.138446 2.245583 10.004319 0.000000 46 H 8.497684 8.099004 4.796306 7.573975 4.297090 47 H 13.190341 11.064143 4.696868 11.209067 2.451696 48 H 10.539266 10.243524 6.345035 9.119231 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636883595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2238 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000002897 -0.000001984 2 9 0.000000274 -0.000002216 -0.000000798 3 9 -0.000000169 0.000001180 -0.000000239 4 8 -0.000000205 0.000001417 0.000000566 5 7 0.000000050 -0.000000886 0.000002484 6 7 0.000000050 -0.000000184 -0.000001280 7 7 -0.000000397 0.000000179 0.000003765 8 7 -0.000000312 -0.000000886 0.000004821 9 7 -0.000000352 0.000002445 0.000000043 10 6 -0.000000044 0.000000059 0.000000090 11 6 0.000000159 -0.000000365 -0.000001532 12 6 0.000000017 -0.000001171 0.000001235 13 6 -0.000000094 0.000000301 -0.000000031 14 6 0.000000029 0.000001009 -0.000002648 15 6 0.000000143 -0.000001005 -0.000001516 16 6 0.000000204 -0.000000791 -0.000000378 17 6 -0.000000179 0.000001772 0.000000369 18 6 0.000000280 -0.000001054 -0.000001269 19 6 0.000000108 -0.000000552 -0.000000450 20 6 -0.000000242 0.000002100 0.000000212 21 6 0.000000214 -0.000002118 0.000003573 22 6 0.000000388 -0.000002572 -0.000001721 23 6 -0.000000084 0.000000923 -0.000000175 24 6 0.000000096 -0.000000326 -0.000001069 25 6 -0.000000090 0.000000046 0.000004628 26 6 0.000000132 -0.000001178 -0.000001161 27 6 -0.000000117 0.000001237 -0.000000638 28 6 0.000000084 -0.000000501 -0.000000718 29 6 -0.000000357 0.000001967 -0.000000487 30 6 -0.000000221 0.000001086 -0.000000452 31 6 0.000000134 0.000001957 -0.000000369 32 1 0.000000267 -0.000001285 -0.000002010 33 1 0.000000060 -0.000001430 0.000001339 34 1 0.000000244 -0.000002385 0.000000791 35 1 -0.000000091 0.000001933 -0.000002269 36 1 -0.000000014 0.000001443 -0.000002712 37 1 0.000000137 0.000000675 -0.000003819 38 1 -0.000000230 0.000001354 0.000001669 39 1 -0.000000351 0.000002678 0.000000600 40 1 0.000000199 -0.000001467 -0.000000791 41 1 -0.000000400 0.000003221 0.000000484 42 1 0.000000111 -0.000002902 0.000003202 43 1 0.000000494 -0.000003487 -0.000001845 44 1 -0.000000462 0.000001064 0.000005638 45 1 0.000000367 -0.000002381 -0.000001447 46 1 -0.000000173 0.000001898 -0.000000614 47 1 0.000000217 -0.000001106 -0.000000952 48 1 -0.000000337 0.000003201 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000050 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.82D-12 DEPred=-1.37D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.74381822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36711 0.63289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 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0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000017 0.000004 NO Predicted change in Energy=-1.448902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699203 2.560513 2 9 0 -3.564199 -1.141130 1.726121 3 9 0 -6.997828 -1.095856 -1.446818 4 8 0 -0.865135 0.299095 -1.248624 5 7 0 -2.138677 2.031014 0.744893 6 7 0 1.551829 -1.018686 0.226080 7 7 0 -1.836897 2.740392 -0.362839 8 7 0 -3.519346 3.728122 0.763286 9 7 0 8.662025 0.908801 -1.677658 10 6 0 -1.555350 -0.206459 -0.134781 11 6 0 -0.883256 -1.559377 0.254232 12 6 0 -1.436218 0.798078 1.034074 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800263 -2.502915 -0.946766 15 6 0 0.480487 -1.380400 0.864383 16 6 0 -3.962136 -0.902165 0.458143 17 6 0 -3.507678 -0.230950 -1.770222 18 6 0 2.651606 -0.963630 1.052159 19 6 0 -5.296487 -1.126410 0.164188 20 6 0 -4.838472 -0.441995 -2.116402 21 6 0 -3.143239 2.630370 1.400112 22 6 0 2.402605 -1.301822 2.359316 23 6 0 -5.711752 -0.886718 -1.136784 24 6 0 3.948689 -0.565169 0.487653 25 6 0 -2.694751 3.745797 -0.308734 26 6 0 5.110007 -0.509838 1.272884 27 6 0 4.036713 -0.229515 -0.871119 28 6 0 6.322522 -0.131812 0.722076 29 6 0 5.244354 0.149998 -1.433811 30 6 0 6.396691 0.200988 -0.638264 31 6 0 7.645459 0.591201 -1.211228 32 1 0 -1.524015 -2.012516 1.016876 33 1 0 -0.379401 1.029942 1.189486 34 1 0 -1.852700 0.390284 1.955061 35 1 0 -0.145847 -2.084467 -1.712888 36 1 0 -1.791231 -2.664034 -1.378796 37 1 0 -0.399248 -3.470732 -0.634982 38 1 0 -1.068406 1.252695 -1.303743 39 1 0 -2.801787 0.108811 -2.519679 40 1 0 -5.983363 -1.475461 0.925906 41 1 0 -5.196850 -0.267907 -3.124660 42 1 0 -3.555718 2.243199 2.321504 43 1 0 3.085090 -1.341516 3.196203 44 1 0 -2.716499 4.514509 -1.069126 45 1 0 5.073561 -0.764679 2.326782 46 1 0 3.139894 -0.270793 -1.478739 47 1 0 7.214252 -0.092830 1.338412 48 1 0 5.301321 0.407664 -2.486064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055919 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332810 8.712128 3.122982 4.815565 7 N 5.912206 4.734294 6.521274 2.772881 1.349577 8 N 7.136060 4.963736 6.344695 4.780256 2.187867 9 N 9.345860 12.855679 15.789330 9.556285 11.125793 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961041 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918413 4.078987 6.374926 2.818969 5.020913 15 C 1.746932 4.142382 7.832484 3.015991 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254755 9.968648 4.388114 5.657659 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937870 3.808897 6.070224 4.200049 1.340778 22 C 1.710430 6.002459 10.143827 5.124285 5.859812 23 C 7.489975 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636035 11.128794 5.189847 6.622867 25 C 7.053730 5.364572 6.576725 4.013807 2.088021 26 C 4.698072 8.708950 12.423360 6.535648 7.699228 27 C 4.973002 8.083969 11.083459 4.944699 6.771773 28 C 6.072588 9.988698 13.530159 7.465370 8.733282 29 C 6.289889 9.446840 12.305419 6.114113 7.924273 30 C 6.761257 10.325257 13.481420 7.288091 8.838247 31 C 8.185532 11.716886 14.742032 8.515688 10.081110 32 H 2.767224 2.329097 6.072288 3.303053 4.099014 33 H 3.256713 3.891589 7.434560 2.591227 2.072404 34 H 3.393046 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939818 6.928044 2.532643 5.191265 36 H 4.786747 3.886279 5.438057 3.107206 5.164711 37 H 3.830536 4.584623 7.059771 3.847753 5.932864 38 H 5.192022 4.597767 6.379201 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843724 3.436311 6.098989 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168661 6.683608 44 H 7.988076 6.365395 7.067433 4.607547 3.129264 45 H 4.428416 8.666799 12.651805 7.013078 7.895229 46 H 4.905286 7.481543 10.171291 4.051911 6.173019 47 H 6.770905 10.836248 14.517121 8.492518 9.609384 48 H 7.114108 9.936735 12.434213 6.290327 8.272116 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966893 2.252643 0.000000 9 N 7.608831 10.738289 12.739410 0.000000 10 C 3.231794 2.969042 4.488288 10.393220 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589138 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409157 4.386776 11.831893 1.533403 14 C 3.018417 5.376602 7.010244 10.085083 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520076 4.296379 4.661409 12.930997 2.574527 17 C 5.495849 3.687968 4.700324 12.223308 2.546930 18 C 1.376571 5.989044 7.757359 6.861708 4.436283 19 C 6.849443 5.215236 5.204194 14.225841 3.864169 20 C 6.830501 4.712963 5.236657 13.574998 3.842030 21 C 6.061157 2.196960 1.323656 12.320744 3.595120 22 C 2.314019 6.459334 7.932033 7.769449 4.804763 23 C 7.391510 5.363713 5.451024 14.495582 4.329254 24 C 2.453373 6.717372 8.618577 5.392281 5.550725 25 C 6.404668 1.322755 1.352588 11.785536 4.116895 26 C 3.743709 7.842134 9.627342 4.830638 6.819130 27 C 2.828654 6.601362 8.684940 4.831126 5.640380 28 C 4.877712 8.717954 10.571809 3.509255 7.924686 29 C 4.213763 7.615854 9.717645 3.509376 6.931847 30 C 5.070244 8.620696 10.617570 2.590961 7.978374 31 C 6.464512 9.759809 11.764006 1.162684 9.297843 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975681 2.731236 4.161860 9.485915 2.159913 34 H 4.070060 3.300896 3.916529 11.136649 2.193617 35 H 2.788832 5.287868 7.162270 9.302661 2.829140 36 H 4.056951 5.499280 6.959494 11.051020 2.764578 37 H 3.249717 6.381141 7.969546 10.118011 3.498893 38 H 3.790140 1.920709 4.050612 9.743683 1.932024 39 H 5.269195 3.536692 4.938842 11.522499 2.709380 40 H 7.581393 6.052063 5.759784 15.064881 4.726809 41 H 7.572041 5.288365 5.822232 13.983808 4.712078 42 H 6.412311 3.226026 2.152757 12.924672 4.004452 43 H 3.358086 7.318109 8.674035 7.740843 5.823873 44 H 7.107210 2.102387 2.149581 11.951663 4.950637 45 H 4.108536 8.202074 9.821804 5.631443 7.093191 46 H 2.446979 5.922915 8.084768 5.650216 4.884228 47 H 5.844444 9.635596 11.407917 3.492276 8.893207 48 H 4.842405 7.804092 9.969347 3.492706 7.274586 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609931 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938687 5.581599 7.045895 5.325877 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142983 26 C 6.169148 6.679875 8.326095 6.620460 4.728341 27 C 5.219295 5.885463 7.081121 5.345129 4.121073 28 C 7.360710 7.820491 9.434410 7.690333 5.975667 29 C 6.581721 7.151259 8.351123 6.619105 5.506200 30 C 7.542748 8.031668 9.450548 7.694309 6.305569 31 C 8.916924 9.357405 10.751286 8.998539 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185680 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726633 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920042 6.387467 5.616461 43 H 4.944738 5.449302 7.188720 5.797328 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979193 45 H 6.356939 6.818396 8.580528 6.945458 4.859429 46 H 4.566112 5.328932 6.253262 4.559627 3.714014 47 H 8.300352 8.701550 10.409956 8.675425 6.872127 48 H 7.044676 7.611716 8.613047 6.933269 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286139 6.827747 4.503042 4.967808 22 C 6.654631 7.289122 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797892 1.469647 9.267843 9.165723 25 C 4.878311 4.314083 7.253569 5.543563 5.039921 26 C 9.117100 9.143455 2.509658 10.483534 10.510190 27 C 8.136398 7.597777 2.481219 9.433181 8.964640 28 C 10.316845 10.141706 3.778426 11.674838 11.520458 29 C 9.457589 8.766776 3.760659 10.737418 10.123229 30 C 10.474939 9.978197 4.270776 11.795606 11.350207 31 C 11.821726 11.197360 5.699034 13.127678 12.559274 32 H 2.736694 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891523 4.123423 4.789267 4.167404 5.117063 35 H 4.547007 3.839364 4.089927 5.565104 4.988113 36 H 3.345348 3.003216 5.342258 4.126973 3.842811 37 H 4.526216 4.631122 4.294149 5.487938 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781835 7.101116 4.363320 5.343289 43 H 7.573203 8.328465 2.219827 8.915729 9.582054 44 H 5.764071 4.861777 7.957789 6.324347 5.492402 45 H 9.227921 9.524073 2.744105 10.599319 10.867125 46 H 7.388436 6.654079 2.669063 8.637351 8.005639 47 H 11.240176 11.164339 4.653813 12.608160 12.542959 48 H 9.807938 8.861078 4.628224 11.031353 10.182041 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040139 8.845214 0.000000 24 C 7.831954 2.536957 9.801343 0.000000 25 C 2.089372 7.653757 5.590005 7.959521 0.000000 26 C 8.831374 3.022846 11.093197 1.402964 9.029186 27 C 8.055379 3.775693 9.774204 1.402382 7.837856 28 C 9.883826 4.406271 12.200369 2.424425 9.869632 29 C 9.194296 4.956927 11.009054 2.425332 8.787773 30 C 10.053215 5.215040 12.167416 2.801321 9.763636 31 C 11.285979 6.619655 13.438931 4.229598 10.848314 32 H 4.932053 4.210176 4.841778 5.685542 6.023790 33 H 3.200708 3.813815 6.125282 4.665760 3.870579 34 H 2.644134 4.597202 5.107105 6.059892 4.134403 35 H 6.395687 4.867236 5.722395 4.890386 6.516175 36 H 6.130332 5.780775 4.311370 6.390270 6.561046 37 H 6.992463 4.639005 5.928881 5.348566 7.579846 38 H 3.676106 5.656101 5.115235 5.628941 3.138567 39 H 4.673287 7.271876 3.372147 7.420730 4.257629 40 H 5.014880 8.509364 2.162193 9.983304 6.292920 41 H 5.752468 9.428398 2.144692 9.837584 5.504522 42 H 1.081204 6.933269 5.138543 8.219858 3.149161 43 H 7.602230 1.080621 9.816621 2.946992 8.460018 44 H 3.135160 8.472848 6.176517 8.523581 1.081474 45 H 8.938729 2.724626 11.328467 2.165072 9.361464 46 H 7.495485 4.041941 8.879637 2.146511 7.179484 47 H 10.709680 5.065161 13.184781 3.407462 10.753441 48 H 9.557896 5.899373 11.170665 3.408667 8.934264 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701884 5.033327 6.817912 6.267584 7.067054 34 H 7.053713 6.561754 8.284147 7.868314 8.649486 35 H 6.246462 4.652228 7.182041 5.841659 7.013053 36 H 7.700588 6.336367 8.755501 7.577682 8.706251 37 H 6.539017 5.499000 7.627069 6.752633 7.724397 38 H 6.922305 5.333511 7.787593 6.409664 7.568131 39 H 8.795610 7.042535 9.686067 8.119187 9.389367 40 H 11.140722 10.255905 12.380701 11.587580 12.590585 41 H 11.208400 9.504662 12.145445 10.585479 11.866432 42 H 9.152792 8.599544 10.284866 9.794138 10.582121 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590791 8.255352 10.319913 9.086095 10.091696 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387747 3.255224 0.000000 34 H 10.014029 2.600322 1.779291 0.000000 35 H 8.253200 3.058780 4.263550 4.742529 0.000000 36 H 9.983775 2.497023 4.715379 4.521862 1.776177 37 H 9.030430 2.473889 4.856454 4.871169 1.774211 38 H 8.739426 4.031682 2.596255 3.461022 3.486425 39 H 10.539910 4.317401 4.524858 4.582935 3.537711 40 H 13.949309 4.492492 6.144177 4.647853 6.435116 41 H 13.012463 5.803938 6.595762 6.117198 5.550282 42 H 11.860677 4.892953 3.583636 2.543196 6.828780 43 H 6.630069 5.142330 4.653324 5.377856 5.923690 44 H 11.080737 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841123 5.852256 7.031728 6.730750 46 H 4.595074 5.568999 4.603996 6.095408 3.760364 47 H 2.674790 8.952424 7.677654 9.100729 8.212680 48 H 2.674674 8.044443 6.794667 8.420445 6.039880 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164097 4.705041 2.406571 0.000000 40 H 4.929333 6.131869 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344257 4.655061 43 H 6.816024 5.599299 6.650637 8.332472 9.349280 44 H 7.244549 8.325996 3.662061 4.639132 7.108607 45 H 8.028962 6.785750 7.414463 9.288287 11.167955 46 H 5.482116 4.845314 4.478998 6.044108 9.511434 47 H 9.751566 8.559784 8.797377 10.735296 13.276252 48 H 7.808051 7.138973 6.533404 8.108687 11.938668 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473609 7.597079 0.000000 44 H 5.766182 4.166474 9.281406 0.000000 45 H 11.638142 9.138480 2.245585 10.004352 0.000000 46 H 8.497669 8.098965 4.796305 7.573918 4.297090 47 H 13.190342 11.064166 4.696870 11.209087 2.451697 48 H 10.539250 10.243488 6.345035 9.119173 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639048455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2950. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3110 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000420 -0.000002913 -0.000001906 2 9 0.000000300 -0.000002238 -0.000000701 3 9 -0.000000106 0.000001187 -0.000000225 4 8 -0.000000205 0.000001334 0.000000563 5 7 -0.000000078 -0.000001045 0.000002804 6 7 0.000000086 -0.000000197 -0.000001233 7 7 -0.000000120 0.000000299 0.000003344 8 7 -0.000000076 -0.000001240 0.000004873 9 7 -0.000000275 0.000002463 0.000000006 10 6 0.000000013 0.000000013 0.000000057 11 6 0.000000118 -0.000000384 -0.000001564 12 6 0.000000106 -0.000001354 0.000001194 13 6 -0.000000015 0.000000361 -0.000000001 14 6 0.000000032 0.000001001 -0.000002653 15 6 0.000000252 -0.000000963 -0.000001555 16 6 0.000000079 -0.000000798 -0.000000429 17 6 -0.000000223 0.000001778 0.000000297 18 6 0.000000163 -0.000001040 -0.000001385 19 6 0.000000098 -0.000000550 -0.000000489 20 6 -0.000000259 0.000002092 0.000000243 21 6 -0.000000097 -0.000001679 0.000003537 22 6 0.000000385 -0.000002584 -0.000001704 23 6 -0.000000099 0.000000917 -0.000000153 24 6 0.000000110 -0.000000331 -0.000001038 25 6 -0.000000380 0.000000199 0.000004837 26 6 0.000000210 -0.000001139 -0.000001168 27 6 -0.000000110 0.000001238 -0.000000722 28 6 0.000000092 -0.000000440 -0.000000892 29 6 -0.000000159 0.000001960 -0.000000397 30 6 -0.000000094 0.000001123 -0.000000500 31 6 -0.000000242 0.000001841 -0.000000199 32 1 0.000000257 -0.000001287 -0.000002001 33 1 0.000000095 -0.000001396 0.000001336 34 1 0.000000219 -0.000002380 0.000000809 35 1 -0.000000095 0.000001936 -0.000002256 36 1 -0.000000010 0.000001444 -0.000002706 37 1 0.000000134 0.000000686 -0.000003817 38 1 -0.000000272 0.000001424 0.000001692 39 1 -0.000000336 0.000002690 0.000000596 40 1 0.000000218 -0.000001466 -0.000000801 41 1 -0.000000397 0.000003228 0.000000485 42 1 0.000000185 -0.000002904 0.000003104 43 1 0.000000494 -0.000003488 -0.000001834 44 1 -0.000000420 0.000001009 0.000005642 45 1 0.000000354 -0.000002350 -0.000001425 46 1 -0.000000167 0.000001868 -0.000000596 47 1 0.000000171 -0.000001083 -0.000000950 48 1 -0.000000355 0.000003157 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000021 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.55D-11 DEPred=-1.45D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.64808830D-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: 0.73427 0.26573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.388785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699206 2.560510 2 9 0 -3.564198 -1.141129 1.726122 3 9 0 -6.997829 -1.095854 -1.446815 4 8 0 -0.865136 0.299095 -1.248626 5 7 0 -2.138676 2.031013 0.744893 6 7 0 1.551829 -1.018686 0.226078 7 7 0 -1.836899 2.740392 -0.362839 8 7 0 -3.519344 3.728122 0.763290 9 7 0 8.662027 0.908801 -1.677655 10 6 0 -1.555350 -0.206459 -0.134782 11 6 0 -0.883256 -1.559377 0.254229 12 6 0 -1.436217 0.798078 1.034073 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800263 -2.502915 -0.946770 15 6 0 0.480487 -1.380401 0.864381 16 6 0 -3.962136 -0.902164 0.458144 17 6 0 -3.507679 -0.230950 -1.770222 18 6 0 2.651605 -0.963630 1.052158 19 6 0 -5.296487 -1.126409 0.164190 20 6 0 -4.838474 -0.441994 -2.116401 21 6 0 -3.143237 2.630369 1.400115 22 6 0 2.402605 -1.301825 2.359314 23 6 0 -5.711753 -0.886717 -1.136782 24 6 0 3.948689 -0.565170 0.487653 25 6 0 -2.694752 3.745797 -0.308732 26 6 0 5.110005 -0.509830 1.272886 27 6 0 4.036715 -0.229522 -0.871121 28 6 0 6.322520 -0.131804 0.722079 29 6 0 5.244357 0.149991 -1.433812 30 6 0 6.396692 0.200988 -0.638263 31 6 0 7.645461 0.591201 -1.211225 32 1 0 -1.524015 -2.012517 1.016873 33 1 0 -0.379400 1.029941 1.189484 34 1 0 -1.852698 0.390283 1.955060 35 1 0 -0.145847 -2.084466 -1.712890 36 1 0 -1.791231 -2.664033 -1.378799 37 1 0 -0.399248 -3.470732 -0.634985 38 1 0 -1.068408 1.252695 -1.303745 39 1 0 -2.801789 0.108811 -2.519679 40 1 0 -5.983363 -1.475460 0.925908 41 1 0 -5.196853 -0.267906 -3.124658 42 1 0 -3.555714 2.243199 2.321508 43 1 0 3.085090 -1.341520 3.196202 44 1 0 -2.716502 4.514509 -1.069124 45 1 0 5.073557 -0.764665 2.326786 46 1 0 3.139899 -0.270806 -1.478743 47 1 0 7.214249 -0.092816 1.338418 48 1 0 5.301326 0.407650 -2.486067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595131 4.267119 6.292463 0.000000 5 N 5.055919 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122983 4.815565 7 N 5.912207 4.734292 6.521272 2.772881 1.349577 8 N 7.136059 4.963735 6.344696 4.780257 2.187867 9 N 9.345861 12.855679 15.789332 9.556288 11.125793 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653926 2.961040 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968648 4.388115 5.657658 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646684 21 C 5.937869 3.808896 6.070225 4.200049 1.340778 22 C 1.710429 6.002457 10.143826 5.124286 5.859812 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128794 5.189849 6.622866 25 C 7.053731 5.364570 6.576724 4.013808 2.088021 26 C 4.698072 8.708947 12.423359 6.535648 7.699223 27 C 4.973002 8.083971 11.083462 4.944704 6.771778 28 C 6.072588 9.988696 13.530159 7.465371 8.733278 29 C 6.289889 9.446842 12.305423 6.114118 7.924278 30 C 6.761257 10.325256 13.481422 7.288094 8.838247 31 C 8.185533 11.716886 14.742035 8.515690 10.081110 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256714 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939819 6.928045 2.532643 5.191265 36 H 4.786747 3.886281 5.438058 3.107206 5.164712 37 H 3.830535 4.584625 7.059772 3.847753 5.932864 38 H 5.192024 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846039 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441590 42 H 5.843722 3.436311 6.098991 4.874895 2.130430 43 H 2.445228 6.812805 11.103297 6.168663 6.683609 44 H 7.988077 6.365393 7.067432 4.607547 3.129264 45 H 4.428416 8.666795 12.651803 7.013076 7.895220 46 H 4.905286 7.481546 10.171296 4.051919 6.173029 47 H 6.770905 10.836245 14.517120 8.492518 9.609377 48 H 7.114108 9.936738 12.434218 6.290334 8.272124 6 7 8 9 10 6 N 0.000000 7 N 5.095190 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608831 10.738291 12.739411 0.000000 10 C 3.231794 2.969041 4.488289 10.393221 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589137 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409157 4.386777 11.831894 1.533403 14 C 3.018417 5.376602 7.010244 10.085084 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520076 4.296378 4.661409 12.930998 2.574527 17 C 5.495850 3.687967 4.700326 12.223311 2.546930 18 C 1.376571 5.989045 7.757358 6.861708 4.436283 19 C 6.849443 5.215234 5.204194 14.225842 3.864169 20 C 6.830501 4.712962 5.236658 13.575001 3.842030 21 C 6.061156 2.196960 1.323656 12.320743 3.595120 22 C 2.314018 6.459336 7.932033 7.769449 4.804763 23 C 7.391511 5.363712 5.451024 14.495585 4.329254 24 C 2.453373 6.717373 8.618576 5.392281 5.550725 25 C 6.404669 1.322755 1.352588 11.785539 4.116895 26 C 3.743709 7.842130 9.627336 4.830638 6.819129 27 C 2.828654 6.601369 8.684946 4.831126 5.640383 28 C 4.877712 8.717951 10.571804 3.509255 7.924685 29 C 4.213764 7.615861 9.717651 3.509376 6.931850 30 C 5.070245 8.620698 10.617570 2.590961 7.978375 31 C 6.464512 9.759811 11.764007 1.162684 9.297844 32 H 3.327743 4.958996 6.082810 10.933894 2.142228 33 H 2.975680 2.731236 4.161859 9.485913 2.159913 34 H 4.070058 3.300896 3.916529 11.136647 2.193617 35 H 2.788833 5.287868 7.162271 9.302662 2.829140 36 H 4.056951 5.499279 6.959495 11.051021 2.764578 37 H 3.249717 6.381141 7.969547 10.118012 3.498893 38 H 3.790141 1.920709 4.050612 9.743686 1.932024 39 H 5.269196 3.536692 4.938844 11.522502 2.709380 40 H 7.581393 6.052061 5.759783 15.064882 4.726809 41 H 7.572041 5.288364 5.822234 13.983812 4.712078 42 H 6.412310 3.226026 2.152757 12.924670 4.004452 43 H 3.358086 7.318111 8.674035 7.740843 5.823873 44 H 7.107211 2.102387 2.149581 11.951667 4.950637 45 H 4.108536 8.202067 9.821792 5.631443 7.093188 46 H 2.446979 5.922927 8.084779 5.650216 4.884233 47 H 5.844445 9.635591 11.407908 3.492276 8.893205 48 H 4.842405 7.804103 9.969357 3.492706 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581597 7.045895 5.325877 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679871 8.326094 6.620462 4.728341 27 C 5.219296 5.885466 7.081124 5.345128 4.121074 28 C 7.360711 7.820487 9.434409 7.690336 5.975667 29 C 6.581722 7.151261 8.351126 6.619105 5.506201 30 C 7.542749 8.031667 9.450550 7.694310 6.305569 31 C 8.916925 9.357405 10.751288 8.998540 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144830 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920044 6.387468 5.616459 43 H 4.944738 5.449302 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356939 6.818389 8.580525 6.945461 4.859429 46 H 4.566113 5.328939 6.253267 4.559625 3.714014 47 H 8.300353 8.701544 10.409955 8.675428 6.872128 48 H 7.044677 7.611721 8.613052 6.933268 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286140 6.827745 4.503042 4.967809 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797893 1.469647 9.267843 9.165724 25 C 4.878310 4.314084 7.253570 5.543562 5.039921 26 C 9.117098 9.143455 2.509658 10.483533 10.510190 27 C 8.136401 7.597781 2.481219 9.433183 8.964644 28 C 10.316844 10.141707 3.778426 11.674837 11.520459 29 C 9.457592 8.766780 3.760659 10.737421 10.123233 30 C 10.474940 9.978199 4.270776 11.795607 11.350209 31 C 11.821727 11.197363 5.699034 13.127679 12.559277 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167405 5.117063 35 H 4.547009 3.839365 4.089927 5.565105 4.988114 36 H 3.345350 3.003215 5.342258 4.126975 3.842811 37 H 4.526217 4.631122 4.294149 5.487939 5.574456 38 H 4.015138 2.892896 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781837 7.101114 4.363322 5.343292 43 H 7.573201 8.328465 2.219827 8.915728 9.582053 44 H 5.764070 4.861777 7.957790 6.324346 5.492402 45 H 9.227918 9.524071 2.744105 10.599316 10.867124 46 H 7.388440 6.654085 2.669063 8.637355 8.005644 47 H 11.240174 11.164339 4.653813 12.608158 12.542959 48 H 9.807941 8.861084 4.628225 11.031357 10.182047 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831952 2.536957 9.801343 0.000000 25 C 2.089372 7.653758 5.590005 7.959521 0.000000 26 C 8.831367 3.022846 11.093196 1.402964 9.029181 27 C 8.055384 3.775693 9.774207 1.402382 7.837863 28 C 9.883820 4.406271 12.200369 2.424425 9.869629 29 C 9.194300 4.956927 11.009057 2.425332 8.787781 30 C 10.053214 5.215040 12.167418 2.801321 9.763638 31 C 11.285978 6.619655 13.438934 4.229598 10.848317 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200708 3.813815 6.125282 4.665758 3.870579 34 H 2.644134 4.597200 5.107105 6.059890 4.134403 35 H 6.395688 4.867235 5.722396 4.890386 6.516176 36 H 6.130333 5.780775 4.311371 6.390271 6.561046 37 H 6.992463 4.639005 5.928882 5.348567 7.579847 38 H 3.676107 5.656103 5.115234 5.628943 3.138568 39 H 4.673289 7.271876 3.372147 7.420732 4.257630 40 H 5.014880 8.509362 2.162193 9.983304 6.292918 41 H 5.752470 9.428398 2.144692 9.837586 5.504522 42 H 1.081204 6.933267 5.138545 8.219855 3.149161 43 H 7.602229 1.080621 9.816620 2.946992 8.460020 44 H 3.135160 8.472849 6.176516 8.523583 1.081474 45 H 8.938718 2.724625 11.328465 2.165072 9.361456 46 H 7.495495 4.041941 8.879641 2.146510 7.179497 47 H 10.709671 5.065160 13.184780 3.407462 10.753435 48 H 9.557904 5.899373 11.170670 3.408667 8.934275 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389081 33 H 5.701878 5.033330 6.817907 6.267586 7.067053 34 H 7.053708 6.561756 8.284142 7.868315 8.649484 35 H 6.246465 4.652227 7.182043 5.841659 7.013054 36 H 7.700590 6.336367 8.755504 7.577682 8.706252 37 H 6.539020 5.498998 7.627073 6.752632 7.724399 38 H 6.922305 5.333518 7.787594 6.409670 7.568134 39 H 8.795610 7.042539 9.686068 8.119192 9.389370 40 H 11.140720 10.255907 12.380699 11.587582 12.590586 41 H 11.208400 9.504666 12.145447 10.585484 11.866436 42 H 9.152784 8.599547 10.284859 9.794141 10.582119 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590787 8.255360 10.319911 9.086104 10.091700 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387746 3.255225 0.000000 34 H 10.014027 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263550 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030431 2.473889 4.856454 4.871169 1.774211 38 H 8.739430 4.031682 2.596255 3.461022 3.486425 39 H 10.539914 4.317400 4.524858 4.582935 3.537711 40 H 13.949310 4.492492 6.144177 4.647854 6.435117 41 H 13.012467 5.803937 6.595762 6.117199 5.550283 42 H 11.860675 4.892953 3.583635 2.543196 6.828780 43 H 6.630068 5.142330 4.653325 5.377854 5.923690 44 H 11.080740 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852248 7.031720 6.730753 46 H 4.595074 5.568999 4.604003 6.095413 3.760361 47 H 2.674790 8.952425 7.677647 9.100722 8.212683 48 H 2.674674 8.044444 6.794672 8.420449 6.039879 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406570 0.000000 40 H 4.929335 6.131870 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344259 4.655062 43 H 6.816024 5.599299 6.650640 8.332473 9.349278 44 H 7.244549 8.325996 3.662061 4.639133 7.108605 45 H 8.028965 6.785756 7.414460 9.288286 11.167952 46 H 5.482114 4.845309 4.479009 6.044114 9.511437 47 H 9.751569 8.559788 8.797376 10.735296 13.276250 48 H 7.808050 7.138970 6.533413 8.108693 11.938671 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473609 7.597077 0.000000 44 H 5.766182 4.166474 9.281408 0.000000 45 H 11.638141 9.138467 2.245584 10.004344 0.000000 46 H 8.497674 8.098973 4.796305 7.573933 4.297090 47 H 13.190343 11.064155 4.696869 11.209081 2.451697 48 H 10.539256 10.243494 6.345035 9.119187 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638391496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2479 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3487. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3076 1996. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000394 -0.000002926 -0.000001864 2 9 0.000000311 -0.000002237 -0.000000684 3 9 -0.000000089 0.000001194 -0.000000223 4 8 -0.000000136 0.000001283 0.000000564 5 7 -0.000000128 -0.000001237 0.000003068 6 7 0.000000138 -0.000000192 -0.000001191 7 7 0.000000011 0.000000440 0.000003077 8 7 0.000000142 -0.000001467 0.000004809 9 7 -0.000000332 0.000002441 0.000000031 10 6 0.000000013 -0.000000011 0.000000027 11 6 0.000000111 -0.000000376 -0.000001573 12 6 0.000000186 -0.000001483 0.000001164 13 6 0.000000019 0.000000363 0.000000045 14 6 0.000000033 0.000001029 -0.000002656 15 6 0.000000301 -0.000000927 -0.000001614 16 6 0.000000018 -0.000000818 -0.000000404 17 6 -0.000000274 0.000001792 0.000000220 18 6 0.000000091 -0.000001057 -0.000001500 19 6 0.000000085 -0.000000541 -0.000000523 20 6 -0.000000281 0.000002083 0.000000259 21 6 -0.000000315 -0.000001371 0.000003464 22 6 0.000000432 -0.000002551 -0.000001691 23 6 -0.000000088 0.000000907 -0.000000139 24 6 0.000000120 -0.000000333 -0.000001008 25 6 -0.000000602 0.000000332 0.000004994 26 6 0.000000177 -0.000001172 -0.000001172 27 6 -0.000000145 0.000001239 -0.000000639 28 6 0.000000075 -0.000000480 -0.000000801 29 6 -0.000000270 0.000001975 -0.000000456 30 6 -0.000000159 0.000001094 -0.000000442 31 6 -0.000000019 0.000001918 -0.000000305 32 1 0.000000245 -0.000001285 -0.000001983 33 1 0.000000131 -0.000001378 0.000001341 34 1 0.000000196 -0.000002378 0.000000825 35 1 -0.000000097 0.000001931 -0.000002257 36 1 -0.000000018 0.000001444 -0.000002711 37 1 0.000000134 0.000000687 -0.000003815 38 1 -0.000000289 0.000001464 0.000001707 39 1 -0.000000325 0.000002696 0.000000599 40 1 0.000000224 -0.000001465 -0.000000802 41 1 -0.000000389 0.000003228 0.000000488 42 1 0.000000217 -0.000002938 0.000003088 43 1 0.000000513 -0.000003487 -0.000001810 44 1 -0.000000388 0.000000967 0.000005647 45 1 0.000000355 -0.000002374 -0.000001450 46 1 -0.000000179 0.000001890 -0.000000616 47 1 0.000000198 -0.000001104 -0.000000954 48 1 -0.000000349 0.000003189 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000051 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 3.64D-11 DEPred=-1.39D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.37918112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34339 0.65661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 -0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 0.00000 2.04858 R47 2.65019 0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 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0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14386 A56 2.21252 0.00000 -0.00000 0.00000 0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 -0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 -0.00000 0.00000 2.07247 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 -0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 0.00000 -0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 0.00000 2.07154 A72 2.11046 0.00000 -0.00000 0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A76 2.09876 0.00000 -0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 0.00000 -0.00000 2.09010 A79 2.09999 0.00000 -0.00000 0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 0.00000 2.09277 A82 2.09462 0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 -0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 -0.00000 0.00000 -0.00000 0.00519 D25 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 -0.00000 -0.00000 -0.00000 -0.92488 D31 1.24385 -0.00000 -0.00000 -0.00000 -0.00000 1.24384 D32 -2.99117 0.00000 -0.00000 -0.00000 -0.00000 -2.99117 D33 -2.99539 -0.00000 -0.00000 -0.00000 -0.00000 -2.99539 D34 -0.82666 -0.00000 -0.00000 -0.00000 -0.00000 -0.82666 D35 1.22151 -0.00000 -0.00000 -0.00000 -0.00000 1.22151 D36 1.17174 0.00000 -0.00000 -0.00000 -0.00000 1.17174 D37 -2.94272 -0.00000 -0.00000 -0.00000 -0.00000 -2.94272 D38 -0.89454 0.00000 -0.00000 -0.00000 -0.00000 -0.89454 D39 1.16641 0.00000 -0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 -0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 -0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.332205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560513 2 9 0 -3.564200 -1.141132 1.726120 3 9 0 -6.997827 -1.095857 -1.446821 4 8 0 -0.865135 0.299098 -1.248623 5 7 0 -2.138680 2.031013 0.744895 6 7 0 1.551830 -1.018686 0.226079 7 7 0 -1.836900 2.740394 -0.362835 8 7 0 -3.519352 3.728120 0.763289 9 7 0 8.662028 0.908792 -1.677660 10 6 0 -1.555350 -0.206457 -0.134780 11 6 0 -0.883255 -1.559375 0.254232 12 6 0 -1.436219 0.798079 1.034075 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800261 -2.502913 -0.946767 15 6 0 0.480488 -1.380398 0.864383 16 6 0 -3.962136 -0.902166 0.458142 17 6 0 -3.507677 -0.230948 -1.770222 18 6 0 2.651606 -0.963627 1.052159 19 6 0 -5.296487 -1.126412 0.164186 20 6 0 -4.838471 -0.441994 -2.116403 21 6 0 -3.143244 2.630367 1.400114 22 6 0 2.402605 -1.301817 2.359316 23 6 0 -5.711751 -0.886719 -1.136785 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694756 3.745798 -0.308730 26 6 0 5.110008 -0.509834 1.272884 27 6 0 4.036715 -0.229520 -0.871121 28 6 0 6.322523 -0.131810 0.722076 29 6 0 5.244357 0.149991 -1.433813 30 6 0 6.396693 0.200983 -0.638266 31 6 0 7.645462 0.591194 -1.211230 32 1 0 -1.524014 -2.012516 1.016876 33 1 0 -0.379403 1.029943 1.189488 34 1 0 -1.852701 0.390283 1.955062 35 1 0 -0.145846 -2.084463 -1.712888 36 1 0 -1.791230 -2.664032 -1.378796 37 1 0 -0.399246 -3.470730 -0.634983 38 1 0 -1.068407 1.252698 -1.303741 39 1 0 -2.801787 0.108814 -2.519679 40 1 0 -5.983363 -1.475464 0.925904 41 1 0 -5.196849 -0.267905 -3.124661 42 1 0 -3.555724 2.243195 2.321505 43 1 0 3.085090 -1.341509 3.196204 44 1 0 -2.716504 4.514510 -1.069121 45 1 0 5.073560 -0.764671 2.326783 46 1 0 3.139898 -0.270800 -1.478742 47 1 0 7.214253 -0.092826 1.338413 48 1 0 5.301325 0.407652 -2.486068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055915 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332811 8.712128 3.122983 4.815568 7 N 5.912202 4.734294 6.521274 2.772882 1.349577 8 N 7.136056 4.963735 6.344693 4.780256 2.187867 9 N 9.345861 12.855682 15.789331 9.556288 11.125801 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653923 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906573 14 C 3.918414 4.078987 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832484 3.015991 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248917 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657661 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646683 21 C 5.937866 3.808895 6.070222 4.200049 1.340778 22 C 1.710430 6.002459 10.143827 5.124283 5.859811 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636036 11.128794 5.189848 6.622871 25 C 7.053726 5.364571 6.576723 4.013808 2.088021 26 C 4.698072 8.708951 12.423360 6.535648 7.699230 27 C 4.973002 8.083972 11.083460 4.944702 6.771781 28 C 6.072588 9.988700 13.530160 7.465371 8.733286 29 C 6.289889 9.446843 12.305420 6.114117 7.924282 30 C 6.761257 10.325259 13.481421 7.288094 8.838254 31 C 8.185533 11.716889 14.742033 8.515690 10.081118 32 H 2.767225 2.329098 6.072289 3.303053 4.099014 33 H 3.256709 3.891589 7.434560 2.591227 2.072404 34 H 3.393043 2.308002 6.344583 3.353684 2.058709 35 H 4.383499 4.939818 6.928043 2.532644 5.191265 36 H 4.786748 3.886278 5.438056 3.107207 5.164711 37 H 3.830538 4.584623 7.059771 3.847753 5.932864 38 H 5.192020 4.597767 6.379201 0.976581 2.438887 39 H 6.457622 4.491152 4.495443 2.324308 3.846037 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843720 3.436309 6.098985 4.874894 2.130430 43 H 2.445228 6.812808 11.103298 6.168659 6.683606 44 H 7.988072 6.365394 7.067432 4.607547 3.129264 45 H 4.428416 8.666800 12.651805 7.013076 7.895228 46 H 4.905286 7.481546 10.171292 4.051916 6.173029 47 H 6.770905 10.836249 14.517121 8.492518 9.609386 48 H 7.114108 9.936739 12.434215 6.290332 8.272127 6 7 8 9 10 6 N 0.000000 7 N 5.095193 0.000000 8 N 6.966896 2.252643 0.000000 9 N 7.608831 10.738297 12.739422 0.000000 10 C 3.231795 2.969042 4.488288 10.393223 0.000000 11 C 2.494550 4.447272 5.930071 10.046716 1.559945 12 C 3.589141 2.425797 3.605261 10.456595 1.545803 13 C 4.669998 3.409158 4.386775 11.831895 1.533403 14 C 3.018415 5.376603 7.010243 10.085081 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520077 4.296379 4.661407 12.931000 2.574527 17 C 5.495850 3.687968 4.700323 12.223310 2.546930 18 C 1.376571 5.989046 7.757361 6.861708 4.436283 19 C 6.849444 5.215236 5.204192 14.225843 3.864169 20 C 6.830501 4.712963 5.236654 13.574999 3.842030 21 C 6.061161 2.196960 1.323656 12.320754 3.595119 22 C 2.314018 6.459333 7.932032 7.769449 4.804762 23 C 7.391511 5.363713 5.451021 14.495584 4.329254 24 C 2.453373 6.717375 8.618582 5.392281 5.550726 25 C 6.404671 1.322755 1.352588 11.785547 4.116895 26 C 3.743709 7.842135 9.627345 4.830638 6.819131 27 C 2.828654 6.601371 8.684950 4.831126 5.640383 28 C 4.877712 8.717957 10.571814 3.509255 7.924687 29 C 4.213763 7.615864 9.717657 3.509376 6.931851 30 C 5.070245 8.620703 10.617579 2.590961 7.978376 31 C 6.464512 9.759817 11.764017 1.162684 9.297846 32 H 3.327743 4.958997 6.082809 10.933893 2.142228 33 H 2.975685 2.731235 4.161860 9.485921 2.159913 34 H 4.070062 3.300896 3.916529 11.136654 2.193617 35 H 2.788831 5.287869 7.162270 9.302659 2.829140 36 H 4.056950 5.499281 6.959493 11.051018 2.764578 37 H 3.249715 6.381142 7.969545 10.118007 3.498893 38 H 3.790142 1.920709 4.050612 9.743688 1.932024 39 H 5.269195 3.536692 4.938841 11.522500 2.709380 40 H 7.581394 6.052062 5.759781 15.064883 4.726809 41 H 7.572041 5.288365 5.822230 13.983809 4.712078 42 H 6.412314 3.226026 2.152757 12.924682 4.004451 43 H 3.358086 7.318106 8.674034 7.740843 5.823872 44 H 7.107213 2.102387 2.149581 11.951675 4.950637 45 H 4.108536 8.202072 9.821803 5.631443 7.093190 46 H 2.446979 5.922926 8.084780 5.650216 4.884232 47 H 5.844445 9.635598 11.407921 3.492276 8.893207 48 H 4.842405 7.804105 9.969361 3.492706 7.274591 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486719 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672444 4.451320 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530850 3.609929 6.111300 5.431821 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526271 24 C 4.938687 5.581602 7.045895 5.325876 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679877 8.326095 6.620460 4.728341 27 C 5.219295 5.885469 7.081123 5.345127 4.121073 28 C 7.360711 7.820494 9.434410 7.690333 5.975667 29 C 6.581722 7.151265 8.351125 6.619103 5.506200 30 C 7.542749 8.031673 9.450550 7.694308 6.305569 31 C 8.916924 9.357411 10.751288 8.998537 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762936 1.089940 2.829856 4.230700 3.125486 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084998 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920040 6.387465 5.616461 43 H 4.944738 5.449300 7.188719 5.797329 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818395 8.580528 6.945459 4.859429 46 H 4.566112 5.328940 6.253265 4.559624 3.714014 47 H 8.300352 8.701552 10.409957 8.675425 6.872127 48 H 7.044676 7.611724 8.613051 6.933266 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746556 4.286137 6.827749 4.503039 4.967805 22 C 6.654631 7.289121 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797892 1.469647 9.267844 9.165723 25 C 4.878310 4.314083 7.253571 5.543562 5.039920 26 C 9.117100 9.143455 2.509658 10.483535 10.510190 27 C 8.136401 7.597779 2.481219 9.433183 8.964642 28 C 10.316847 10.141707 3.778426 11.674839 11.520459 29 C 9.457592 8.766778 3.760659 10.737420 10.123231 30 C 10.474941 9.978198 4.270776 11.795608 11.350208 31 C 11.821728 11.197362 5.699034 13.127680 12.559276 32 H 2.736695 3.857048 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891523 4.123423 4.789268 4.167405 5.117063 35 H 4.547007 3.839364 4.089926 5.565103 4.988112 36 H 3.345348 3.003216 5.342257 4.126972 3.842811 37 H 4.526216 4.631123 4.294148 5.487938 5.574456 38 H 4.015139 2.892897 4.929590 5.068691 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678394 4.781833 7.101119 4.363317 5.343286 43 H 7.573203 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861777 7.957790 6.324346 5.492401 45 H 9.227921 9.524072 2.744105 10.599319 10.867124 46 H 7.388439 6.654081 2.669063 8.637353 8.005641 47 H 11.240177 11.164339 4.653813 12.608161 12.542959 48 H 9.807941 8.861081 4.628225 11.031356 10.182043 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831959 2.536957 9.801343 0.000000 25 C 2.089372 7.653755 5.590004 7.959525 0.000000 26 C 8.831377 3.022846 11.093197 1.402964 9.029188 27 C 8.055388 3.775693 9.774205 1.402382 7.837865 28 C 9.883831 4.406271 12.200369 2.424425 9.869637 29 C 9.194306 4.956927 11.009055 2.425332 8.787784 30 C 10.053224 5.215040 12.167417 2.801321 9.763644 31 C 11.285988 6.619655 13.438933 4.229598 10.848324 32 H 4.932052 4.210176 4.841778 5.685542 6.023789 33 H 3.200709 3.813814 6.125282 4.665764 3.870579 34 H 2.644134 4.597201 5.107105 6.059895 4.134403 35 H 6.395687 4.867236 5.722394 4.890385 6.516176 36 H 6.130331 5.780776 4.311369 6.390269 6.561046 37 H 6.992462 4.639006 5.928881 5.348565 7.579847 38 H 3.676106 5.656099 5.115235 5.628943 3.138567 39 H 4.673286 7.271875 3.372147 7.420730 4.257629 40 H 5.014878 8.509364 2.162193 9.983305 6.292919 41 H 5.752466 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933269 5.138539 8.219863 3.149161 43 H 7.602229 1.080621 9.816621 2.946992 8.460016 44 H 3.135159 8.472846 6.176516 8.523585 1.081474 45 H 8.938729 2.724626 11.328466 2.165072 9.361463 46 H 7.495496 4.041941 8.879638 2.146510 7.179496 47 H 10.709684 5.065161 13.184781 3.407462 10.753444 48 H 9.557909 5.899373 11.170667 3.408667 8.934278 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701886 5.033335 6.817915 6.267592 7.067060 34 H 7.053715 6.561760 8.284149 7.868319 8.649490 35 H 6.246462 4.652226 7.182040 5.841657 7.013052 36 H 7.700588 6.336366 8.755501 7.577680 8.706249 37 H 6.539016 5.498996 7.627068 6.752629 7.724394 38 H 6.922306 5.333517 7.787595 6.409670 7.568136 39 H 8.795609 7.042536 9.686067 8.119189 9.389368 40 H 11.140723 10.255907 12.380702 11.587582 12.590587 41 H 11.208400 9.504663 12.145445 10.585480 11.866433 42 H 9.152796 8.599552 10.284871 9.794148 10.582130 43 H 2.913955 4.322643 4.250371 5.322036 5.296146 44 H 9.590793 8.255362 10.319917 9.086107 10.091705 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387754 3.255224 0.000000 34 H 10.014034 2.600321 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715379 4.521862 1.776177 37 H 9.030427 2.473889 4.856454 4.871169 1.774211 38 H 8.739431 4.031682 2.596254 3.461022 3.486426 39 H 10.539911 4.317402 4.524858 4.582935 3.537711 40 H 13.949311 4.492493 6.144177 4.647854 6.435115 41 H 13.012464 5.803939 6.595762 6.117199 5.550281 42 H 11.860686 4.892951 3.583637 2.543196 6.828779 43 H 6.630068 5.142330 4.653322 5.377854 5.923691 44 H 11.080747 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852255 7.031728 6.730750 46 H 4.595074 5.568999 4.604005 6.095415 3.760360 47 H 2.674790 8.952424 7.677656 9.100731 8.212680 48 H 2.674674 8.044444 6.794676 8.420452 6.039877 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164098 4.705041 2.406570 0.000000 40 H 4.929332 6.131869 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655057 43 H 6.816025 5.599301 6.650635 8.332471 9.349280 44 H 7.244550 8.325996 3.662061 4.639132 7.108606 45 H 8.028962 6.785751 7.414462 9.288286 11.167956 46 H 5.482113 4.845308 4.479006 6.044110 9.511436 47 H 9.751566 8.559783 8.797378 10.735296 13.276253 48 H 7.808049 7.138968 6.533413 8.108690 11.938670 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473608 7.597079 0.000000 44 H 5.766181 4.166474 9.281404 0.000000 45 H 11.638141 9.138480 2.245584 10.004350 0.000000 46 H 8.497670 8.098975 4.796305 7.573931 4.297090 47 H 13.190342 11.064170 4.696869 11.209090 2.451697 48 H 10.539252 10.243499 6.345035 9.119189 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638330880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3065 371. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000461 -0.000002909 -0.000001968 2 9 0.000000294 -0.000002224 -0.000000737 3 9 -0.000000146 0.000001186 -0.000000233 4 8 -0.000000200 0.000001376 0.000000568 5 7 -0.000000045 -0.000000967 0.000002685 6 7 0.000000044 -0.000000168 -0.000001268 7 7 -0.000000287 0.000000231 0.000003566 8 7 -0.000000203 -0.000001066 0.000004874 9 7 -0.000000237 0.000002477 -0.000000005 10 6 -0.000000034 0.000000021 0.000000105 11 6 0.000000121 -0.000000349 -0.000001562 12 6 0.000000070 -0.000001271 0.000001233 13 6 -0.000000058 0.000000312 -0.000000015 14 6 0.000000031 0.000001010 -0.000002646 15 6 0.000000175 -0.000000989 -0.000001542 16 6 0.000000155 -0.000000789 -0.000000448 17 6 -0.000000192 0.000001776 0.000000352 18 6 0.000000214 -0.000001069 -0.000001320 19 6 0.000000092 -0.000000550 -0.000000472 20 6 -0.000000242 0.000002099 0.000000221 21 6 0.000000105 -0.000001916 0.000003538 22 6 0.000000382 -0.000002583 -0.000001670 23 6 -0.000000098 0.000000912 -0.000000150 24 6 0.000000103 -0.000000326 -0.000001060 25 6 -0.000000208 0.000000135 0.000004688 26 6 0.000000245 -0.000001144 -0.000001130 27 6 -0.000000074 0.000001247 -0.000000728 28 6 0.000000126 -0.000000399 -0.000001009 29 6 -0.000000091 0.000001966 -0.000000354 30 6 -0.000000033 0.000001143 -0.000000520 31 6 -0.000000432 0.000001781 -0.000000120 32 1 0.000000267 -0.000001284 -0.000002004 33 1 0.000000065 -0.000001410 0.000001338 34 1 0.000000240 -0.000002371 0.000000788 35 1 -0.000000094 0.000001930 -0.000002267 36 1 -0.000000009 0.000001442 -0.000002712 37 1 0.000000138 0.000000677 -0.000003822 38 1 -0.000000237 0.000001397 0.000001660 39 1 -0.000000353 0.000002681 0.000000599 40 1 0.000000208 -0.000001467 -0.000000794 41 1 -0.000000399 0.000003226 0.000000480 42 1 0.000000150 -0.000002911 0.000003163 43 1 0.000000508 -0.000003486 -0.000001836 44 1 -0.000000444 0.000001052 0.000005624 45 1 0.000000341 -0.000002363 -0.000001424 46 1 -0.000000197 0.000001869 -0.000000620 47 1 0.000000150 -0.000001093 -0.000000942 48 1 -0.000000373 0.000003158 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000023 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -9.09D-12 DEPred=-2.33D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.66999513D-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: 0.81954 0.18046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.634976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699213 2.560509 2 9 0 -3.564197 -1.141125 1.726124 3 9 0 -6.997831 -1.095851 -1.446810 4 8 0 -0.865136 0.299091 -1.248629 5 7 0 -2.138672 2.031013 0.744889 6 7 0 1.551828 -1.018687 0.226079 7 7 0 -1.836896 2.740390 -0.362845 8 7 0 -3.519338 3.728124 0.763286 9 7 0 8.662023 0.908812 -1.677651 10 6 0 -1.555349 -0.206461 -0.134784 11 6 0 -0.883257 -1.559379 0.254229 12 6 0 -1.436214 0.798077 1.034070 13 6 0 -3.029949 -0.451158 -0.476842 14 6 0 -0.800264 -2.502918 -0.946769 15 6 0 0.480486 -1.380404 0.864380 16 6 0 -3.962136 -0.902162 0.458146 17 6 0 -3.507680 -0.230952 -1.770222 18 6 0 2.651605 -0.963633 1.052158 19 6 0 -5.296488 -1.126406 0.164193 20 6 0 -4.838475 -0.441996 -2.116399 21 6 0 -3.143231 2.630372 1.400112 22 6 0 2.402604 -1.301831 2.359313 23 6 0 -5.711755 -0.886715 -1.136778 24 6 0 3.948688 -0.565170 0.487654 25 6 0 -2.694748 3.745796 -0.308737 26 6 0 5.110005 -0.509836 1.272886 27 6 0 4.036712 -0.229514 -0.871118 28 6 0 6.322520 -0.131807 0.722079 29 6 0 5.244354 0.150002 -1.433808 30 6 0 6.396689 0.200993 -0.638260 31 6 0 7.645457 0.591209 -1.211222 32 1 0 -1.524017 -2.012518 1.016874 33 1 0 -0.379396 1.029940 1.189479 34 1 0 -1.852694 0.390284 1.955058 35 1 0 -0.145848 -2.084471 -1.712890 36 1 0 -1.791233 -2.664036 -1.378798 37 1 0 -0.399251 -3.470735 -0.634984 38 1 0 -1.068407 1.252691 -1.303749 39 1 0 -2.801790 0.108806 -2.519681 40 1 0 -5.983363 -1.475454 0.925913 41 1 0 -5.196855 -0.267909 -3.124657 42 1 0 -3.555706 2.243204 2.321506 43 1 0 3.085089 -1.341528 3.196201 44 1 0 -2.716498 4.514507 -1.069131 45 1 0 5.073558 -0.764678 2.326784 46 1 0 3.139895 -0.270794 -1.478740 47 1 0 7.214249 -0.092823 1.338417 48 1 0 5.301321 0.407668 -2.486062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595134 4.267119 6.292463 0.000000 5 N 5.055923 3.613503 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712129 3.122982 4.815561 7 N 5.912211 4.734291 6.521271 2.772881 1.349577 8 N 7.136063 4.963734 6.344697 4.780257 2.187867 9 N 9.345860 12.855675 15.789332 9.556285 11.125783 10 C 3.848770 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653930 2.961040 6.377564 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417631 2.906574 14 C 3.918411 4.078990 6.374928 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254752 9.968647 4.388116 5.657656 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646685 21 C 5.937872 3.808895 6.070227 4.200050 1.340778 22 C 1.710430 6.002456 10.143825 5.124288 5.859813 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636032 11.128794 5.189849 6.622861 25 C 7.053735 5.364569 6.576723 4.013808 2.088021 26 C 4.698072 8.708946 12.423359 6.535649 7.699222 27 C 4.973002 8.083967 11.083461 4.944700 6.771768 28 C 6.072588 9.988694 13.530159 7.465371 8.733274 29 C 6.289889 9.446838 12.305422 6.114114 7.924266 30 C 6.761257 10.325253 13.481422 7.288092 8.838239 31 C 8.185532 11.716883 14.742034 8.515688 10.081101 32 H 2.767223 2.329099 6.072286 3.303053 4.099014 33 H 3.256719 3.891589 7.434560 2.591227 2.072404 34 H 3.393047 2.308001 6.344584 3.353684 2.058709 35 H 4.383496 4.939821 6.928047 2.532643 5.191265 36 H 4.786745 3.886284 5.438060 3.107205 5.164712 37 H 3.830532 4.584627 7.059773 3.847752 5.932864 38 H 5.192028 4.597766 6.379200 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846040 40 H 6.933696 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754446 5.441591 42 H 5.843724 3.436310 6.098993 4.874896 2.130430 43 H 2.445228 6.812804 11.103297 6.168665 6.683610 44 H 7.988081 6.365391 7.067430 4.607547 3.129264 45 H 4.428416 8.666794 12.651803 7.013079 7.895223 46 H 4.905286 7.481543 10.171294 4.051912 6.173015 47 H 6.770905 10.836243 14.517120 8.492519 9.609375 48 H 7.114108 9.936734 12.434217 6.290328 8.272109 6 7 8 9 10 6 N 0.000000 7 N 5.095188 0.000000 8 N 6.966888 2.252643 0.000000 9 N 7.608831 10.738281 12.739397 0.000000 10 C 3.231793 2.969041 4.488289 10.393217 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589133 2.425797 3.605261 10.456580 1.545803 13 C 4.669996 3.409156 4.386777 11.831892 1.533403 14 C 3.018419 5.376602 7.010245 10.085087 2.550135 15 C 1.298477 4.884392 6.488904 8.867918 2.553644 16 C 5.520075 4.296377 4.661408 12.930995 2.574527 17 C 5.495850 3.687967 4.700327 12.223310 2.546930 18 C 1.376571 5.989044 7.757356 6.861708 4.436283 19 C 6.849443 5.215233 5.204194 14.225840 3.864169 20 C 6.830501 4.712962 5.236660 13.575000 3.842030 21 C 6.061152 2.196960 1.323656 12.320731 3.595121 22 C 2.314019 6.459338 7.932033 7.769449 4.804764 23 C 7.391511 5.363711 5.451025 14.495583 4.329254 24 C 2.453373 6.717369 8.618571 5.392281 5.550723 25 C 6.404665 1.322755 1.352588 11.785527 4.116895 26 C 3.743709 7.842130 9.627334 4.830638 6.819129 27 C 2.828654 6.601359 8.684934 4.831126 5.640379 28 C 4.877712 8.717949 10.571799 3.509255 7.924684 29 C 4.213763 7.615849 9.717637 3.509376 6.931846 30 C 5.070245 8.620691 10.617560 2.590961 7.978372 31 C 6.464512 9.759802 11.763994 1.162684 9.297841 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975675 2.731236 4.161859 9.485904 2.159913 34 H 4.070054 3.300896 3.916529 11.136638 2.193617 35 H 2.788834 5.287867 7.162272 9.302665 2.829140 36 H 4.056952 5.499279 6.959496 11.051024 2.764578 37 H 3.249720 6.381141 7.969547 10.118018 3.498893 38 H 3.790140 1.920709 4.050613 9.743681 1.932024 39 H 5.269196 3.536692 4.938846 11.522501 2.709380 40 H 7.581392 6.052059 5.759782 15.064880 4.726809 41 H 7.572042 5.288364 5.822236 13.983812 4.712078 42 H 6.412305 3.226026 2.152757 12.924657 4.004453 43 H 3.358086 7.318114 8.674036 7.740843 5.823874 44 H 7.107208 2.102387 2.149581 11.951655 4.950637 45 H 4.108536 8.202071 9.821795 5.631443 7.093189 46 H 2.446979 5.922912 8.084764 5.650215 4.884227 47 H 5.844445 9.635591 11.407905 3.492276 8.893205 48 H 4.842405 7.804087 9.969338 3.492705 7.274585 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609933 6.111302 5.431819 22 C 3.910831 4.571915 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581593 7.045894 5.325879 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679869 8.326094 6.620463 4.728341 27 C 5.219296 5.885457 7.081121 5.345132 4.121074 28 C 7.360711 7.820484 9.434408 7.690337 5.975667 29 C 6.581722 7.151252 8.351123 6.619108 5.506201 30 C 7.542749 8.031660 9.450548 7.694313 6.305569 31 C 8.916925 9.357397 10.751285 8.998543 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125483 35 H 2.165422 4.185680 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868984 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616458 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818390 8.580527 6.945460 4.859429 46 H 4.566113 5.328927 6.253263 4.559630 3.714014 47 H 8.300353 8.701542 10.409955 8.675428 6.872127 48 H 7.044677 7.611709 8.613048 6.933273 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286142 6.827742 4.503042 4.967811 22 C 6.654630 7.289122 1.372965 8.007831 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918054 7.797893 1.469648 9.267842 9.165724 25 C 4.878309 4.314084 7.253568 5.543561 5.039922 26 C 9.117097 9.143455 2.509658 10.483533 10.510191 27 C 8.136398 7.597779 2.481219 9.433182 8.964643 28 C 10.316843 10.141707 3.778426 11.674836 11.520459 29 C 9.457589 8.766778 3.760659 10.737419 10.123232 30 C 10.474937 9.978198 4.270776 11.795605 11.350209 31 C 11.821724 11.197361 5.699034 13.127677 12.559276 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630449 5.466153 5.742718 34 H 2.891524 4.123424 4.789261 4.167405 5.117064 35 H 4.547010 3.839366 4.089928 5.565107 4.988115 36 H 3.345353 3.003215 5.342259 4.126977 3.842812 37 H 4.526218 4.631122 4.294151 5.487941 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781839 7.101109 4.363323 5.343294 43 H 7.573201 8.328466 2.219827 8.915727 9.582054 44 H 5.764069 4.861777 7.957789 6.324344 5.492401 45 H 9.227918 9.524073 2.744105 10.599316 10.867125 46 H 7.388437 6.654082 2.669063 8.637352 8.005642 47 H 11.240173 11.164340 4.653813 12.608158 12.542960 48 H 9.807938 8.861081 4.628225 11.031355 10.182045 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040142 8.845213 0.000000 24 C 7.831946 2.536957 9.801343 0.000000 25 C 2.089372 7.653760 5.590004 7.959517 0.000000 26 C 8.831364 3.022846 11.093196 1.402964 9.029181 27 C 8.055372 3.775693 9.774206 1.402382 7.837852 28 C 9.883815 4.406271 12.200369 2.424425 9.869625 29 C 9.194287 4.956927 11.009056 2.425332 8.787767 30 C 10.053204 5.215040 12.167417 2.801321 9.763629 31 C 11.285967 6.619655 13.438933 4.229597 10.848306 32 H 4.932054 4.210175 4.841776 5.685542 6.023790 33 H 3.200708 3.813816 6.125282 4.665753 3.870579 34 H 2.644134 4.597199 5.107106 6.059884 4.134403 35 H 6.395688 4.867235 5.722398 4.890388 6.516176 36 H 6.130334 5.780775 4.311372 6.390272 6.561046 37 H 6.992464 4.639004 5.928883 5.348570 7.579847 38 H 3.676107 5.656105 5.115234 5.628942 3.138568 39 H 4.673291 7.271878 3.372147 7.420732 4.257631 40 H 5.014880 8.509361 2.162193 9.983302 6.292917 41 H 5.752472 9.428399 2.144692 9.837587 5.504523 42 H 1.081204 6.933265 5.138547 8.219849 3.149161 43 H 7.602230 1.080621 9.816620 2.946992 8.460022 44 H 3.135160 8.472852 6.176515 8.523579 1.081474 45 H 8.938719 2.724626 11.328465 2.165072 9.361460 46 H 7.495480 4.041941 8.879639 2.146510 7.179482 47 H 10.709668 5.065161 13.184780 3.407462 10.753434 48 H 9.557887 5.899373 11.170668 3.408667 8.934258 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516194 8.389081 33 H 5.701876 5.033319 6.817903 6.267575 7.067045 34 H 7.053705 6.561747 8.284137 7.868305 8.649477 35 H 6.246465 4.652231 7.182044 5.841663 7.013057 36 H 7.700591 6.336370 8.755504 7.577685 8.706254 37 H 6.539021 5.499004 7.627075 6.752639 7.724403 38 H 6.922306 5.333511 7.787593 6.409663 7.568131 39 H 8.795611 7.042538 9.686069 8.119190 9.389370 40 H 11.140719 10.255905 12.380698 11.587580 12.590584 41 H 11.208402 9.504666 12.145447 10.585483 11.866436 42 H 9.152780 8.599535 10.284853 9.794128 10.582108 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590787 8.255349 10.319908 9.086091 10.091691 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387737 3.255226 0.000000 34 H 10.014019 2.600323 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521863 1.776177 37 H 9.030436 2.473889 4.856453 4.871169 1.774211 38 H 8.739425 4.031682 2.596255 3.461022 3.486425 39 H 10.539913 4.317399 4.524858 4.582936 3.537712 40 H 13.949308 4.492492 6.144177 4.647854 6.435120 41 H 13.012467 5.803936 6.595763 6.117200 5.550284 42 H 11.860663 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653327 5.377854 5.923689 44 H 11.080729 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852250 7.031720 6.730752 46 H 4.595074 5.569000 4.603988 6.095402 3.760367 47 H 2.674790 8.952424 7.677645 9.100719 8.212683 48 H 2.674674 8.044444 6.794657 8.420438 6.039884 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164095 4.705039 2.406570 0.000000 40 H 4.929338 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394265 7.166111 4.506689 5.344261 4.655063 43 H 6.816023 5.599297 6.650643 8.332474 9.349276 44 H 7.244549 8.325996 3.662061 4.639134 7.108603 45 H 8.028964 6.785754 7.414464 9.288289 11.167952 46 H 5.482118 4.845318 4.478999 6.044111 9.511435 47 H 9.751569 8.559789 8.797377 10.735298 13.276249 48 H 7.808055 7.138979 6.533403 8.108690 11.938669 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473610 7.597076 0.000000 44 H 5.766182 4.166474 9.281412 0.000000 45 H 11.638143 9.138467 2.245584 10.004349 0.000000 46 H 8.497673 8.098958 4.796305 7.573917 4.297090 47 H 13.190344 11.064150 4.696869 11.209082 2.451696 48 H 10.539255 10.243477 6.345035 9.119168 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639646011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2508 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000450 -0.000002889 -0.000001948 2 9 0.000000291 -0.000002232 -0.000000753 3 9 -0.000000135 0.000001182 -0.000000232 4 8 -0.000000173 0.000001380 0.000000564 5 7 0.000000002 -0.000000961 0.000002615 6 7 0.000000104 -0.000000202 -0.000001294 7 7 -0.000000293 0.000000252 0.000003630 8 7 -0.000000228 -0.000001012 0.000004824 9 7 -0.000000298 0.000002446 0.000000017 10 6 -0.000000033 0.000000063 0.000000084 11 6 0.000000150 -0.000000374 -0.000001561 12 6 0.000000060 -0.000001234 0.000001207 13 6 -0.000000049 0.000000321 -0.000000033 14 6 0.000000032 0.000001016 -0.000002655 15 6 0.000000168 -0.000000995 -0.000001511 16 6 0.000000135 -0.000000801 -0.000000379 17 6 -0.000000212 0.000001787 0.000000317 18 6 0.000000227 -0.000001046 -0.000001303 19 6 0.000000092 -0.000000557 -0.000000474 20 6 -0.000000256 0.000002095 0.000000235 21 6 0.000000097 -0.000001976 0.000003536 22 6 0.000000392 -0.000002561 -0.000001717 23 6 -0.000000088 0.000000919 -0.000000171 24 6 0.000000086 -0.000000323 -0.000001063 25 6 -0.000000198 0.000000110 0.000004700 26 6 0.000000167 -0.000001155 -0.000001135 27 6 -0.000000103 0.000001235 -0.000000676 28 6 0.000000095 -0.000000451 -0.000000838 29 6 -0.000000251 0.000001948 -0.000000425 30 6 -0.000000111 0.000001109 -0.000000502 31 6 -0.000000119 0.000001893 -0.000000254 32 1 0.000000261 -0.000001285 -0.000001999 33 1 0.000000081 -0.000001426 0.000001342 34 1 0.000000233 -0.000002390 0.000000799 35 1 -0.000000093 0.000001933 -0.000002266 36 1 -0.000000017 0.000001445 -0.000002711 37 1 0.000000135 0.000000680 -0.000003817 38 1 -0.000000250 0.000001377 0.000001694 39 1 -0.000000349 0.000002689 0.000000607 40 1 0.000000209 -0.000001473 -0.000000796 41 1 -0.000000398 0.000003227 0.000000488 42 1 0.000000128 -0.000002912 0.000003172 43 1 0.000000498 -0.000003485 -0.000001838 44 1 -0.000000444 0.000001047 0.000005645 45 1 0.000000351 -0.000002360 -0.000001437 46 1 -0.000000181 0.000001874 -0.000000619 47 1 0.000000188 -0.000001092 -0.000000939 48 1 -0.000000355 0.000003166 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001528 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 0.000000020 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 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-6.29161184D-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= 6.91406000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 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-3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98665 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91646 -0.00000 0.00000 -0.00002 -0.00002 1.91644 D64 -1.25245 -0.00000 0.00000 -0.00002 -0.00002 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-3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D87 -3.13978 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12421 0.00000 0.00000 -0.00002 -0.00002 -3.12423 D90 0.01756 -0.00000 0.00000 -0.00003 -0.00003 0.01754 D91 0.01577 -0.00000 0.00000 -0.00003 -0.00003 0.01574 D92 -3.12564 -0.00000 0.00000 -0.00003 -0.00003 -3.12567 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 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D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000037 0.000004 NO Predicted change in Energy=-4.952494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699169 2.560515 2 9 0 -3.564202 -1.141153 1.726110 3 9 0 -6.997820 -1.095866 -1.446841 4 8 0 -0.865135 0.299117 -1.248610 5 7 0 -2.138696 2.031012 0.744914 6 7 0 1.551834 -1.018682 0.226076 7 7 0 -1.836913 2.740403 -0.362809 8 7 0 -3.519377 3.728111 0.763313 9 7 0 8.662044 0.908743 -1.677675 10 6 0 -1.555352 -0.206449 -0.134774 11 6 0 -0.883252 -1.559367 0.254230 12 6 0 -1.436232 0.798079 1.034089 13 6 0 -3.029948 -0.451154 -0.476844 14 6 0 -0.800254 -2.502897 -0.946774 15 6 0 0.480491 -1.380387 0.864381 16 6 0 -3.962136 -0.902177 0.458134 17 6 0 -3.507674 -0.230935 -1.770223 18 6 0 2.651609 -0.963616 1.052156 19 6 0 -5.296485 -1.126427 0.164171 20 6 0 -4.838466 -0.441984 -2.116410 21 6 0 -3.143268 2.630355 1.400132 22 6 0 2.402606 -1.301792 2.359317 23 6 0 -5.711747 -0.886723 -1.136800 24 6 0 3.948695 -0.565168 0.487648 25 6 0 -2.694775 3.745802 -0.308701 26 6 0 5.110005 -0.509795 1.272888 27 6 0 4.036731 -0.229567 -0.871137 28 6 0 6.322523 -0.131784 0.722077 29 6 0 5.244375 0.149930 -1.433832 30 6 0 6.396704 0.200959 -0.638276 31 6 0 7.645476 0.591156 -1.211242 32 1 0 -1.524008 -2.012514 1.016871 33 1 0 -0.379417 1.029948 1.189509 34 1 0 -1.852716 0.390275 1.955071 35 1 0 -0.145841 -2.084441 -1.712894 36 1 0 -1.791222 -2.664019 -1.378804 37 1 0 -0.399235 -3.470714 -0.634996 38 1 0 -1.068410 1.252717 -1.303722 39 1 0 -2.801783 0.108838 -2.519674 40 1 0 -5.983361 -1.475491 0.925883 41 1 0 -5.196842 -0.267887 -3.124667 42 1 0 -3.555751 2.243174 2.321517 43 1 0 3.085090 -1.341480 3.196206 44 1 0 -2.716522 4.514520 -1.069086 45 1 0 5.073548 -0.764590 2.326798 46 1 0 3.139919 -0.270877 -1.478766 47 1 0 7.214246 -0.092769 1.338422 48 1 0 5.301351 0.407552 -2.486096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595116 4.267119 6.292464 0.000000 5 N 5.055897 3.613508 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712129 3.122984 4.815583 7 N 5.912182 4.734299 6.521276 2.772882 1.349577 8 N 7.136038 4.963741 6.344691 4.780255 2.187867 9 N 9.345860 12.855697 15.789335 9.556301 11.125845 10 C 3.848757 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363680 2.390151 3.835066 12 C 3.653906 2.961042 6.377562 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918423 4.078979 6.374922 2.818971 5.020913 15 C 1.746932 4.142385 7.832486 3.015987 4.302564 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254762 9.968649 4.388110 5.657669 19 C 6.530303 2.332525 2.343253 4.864668 4.503145 20 C 7.395835 4.108229 2.353443 4.133965 4.646681 21 C 5.937850 3.808900 6.070218 4.200047 1.340778 22 C 1.710430 6.002463 10.143828 5.124274 5.859805 23 C 7.489976 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636045 11.128795 5.189850 6.622890 25 C 7.053706 5.364577 6.576725 4.013807 2.088021 26 C 4.698071 8.708954 12.423358 6.535640 7.699229 27 C 4.973003 8.083988 11.083466 4.944722 6.771835 28 C 6.072587 9.988706 13.530159 7.465367 8.733295 29 C 6.289889 9.446860 12.305427 6.114138 7.924340 30 C 6.761257 10.325272 13.481424 7.288103 8.838289 31 C 8.185532 11.716903 14.742037 8.515702 10.081158 32 H 2.767227 2.329095 6.072293 3.303053 4.099013 33 H 3.256686 3.891590 7.434560 2.591227 2.072404 34 H 3.393031 2.308003 6.344581 3.353684 2.058709 35 H 4.383505 4.939811 6.928036 2.532645 5.191266 36 H 4.786755 3.886267 5.438050 3.107211 5.164710 37 H 3.830553 4.584615 7.059768 3.847754 5.932864 38 H 5.192003 4.597768 6.379203 0.976581 2.438886 39 H 6.457617 4.491152 4.495443 2.324309 3.846033 40 H 6.933702 2.569917 2.608268 5.837285 5.206703 41 H 8.351583 5.192123 2.596954 4.754447 5.441585 42 H 5.843708 3.436313 6.098979 4.874893 2.130430 43 H 2.445228 6.812811 11.103300 6.168648 6.683597 44 H 7.988051 6.365400 7.067435 4.607547 3.129264 45 H 4.428415 8.666797 12.651799 7.013058 7.895203 46 H 4.905287 7.481568 10.171302 4.051953 6.173105 47 H 6.770904 10.836252 14.517118 8.492509 9.609383 48 H 7.114108 9.936760 12.434224 6.290364 8.272204 6 7 8 9 10 6 N 0.000000 7 N 5.095205 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608832 10.738341 12.739477 0.000000 10 C 3.231802 2.969043 4.488287 10.393238 0.000000 11 C 2.494549 4.447272 5.930072 10.046716 1.559945 12 C 3.589156 2.425797 3.605261 10.456629 1.545803 13 C 4.670001 3.409159 4.386774 11.831906 1.533403 14 C 3.018409 5.376604 7.010242 10.085068 2.550135 15 C 1.298477 4.884390 6.488907 8.867919 2.553644 16 C 5.520081 4.296383 4.661410 12.931011 2.574526 17 C 5.495851 3.687967 4.700318 12.223317 2.546930 18 C 1.376571 5.989050 7.757371 6.861708 4.436286 19 C 6.849446 5.215239 5.204194 14.225852 3.864169 20 C 6.830502 4.712963 5.236649 13.575004 3.842030 21 C 6.061177 2.196960 1.323656 12.320805 3.595118 22 C 2.314019 6.459321 7.932026 7.769449 4.804758 23 C 7.391512 5.363715 5.451019 14.495589 4.329254 24 C 2.453373 6.717391 8.618604 5.392281 5.550732 25 C 6.404684 1.322755 1.352588 11.785598 4.116895 26 C 3.743709 7.842127 9.627343 4.830638 6.819128 27 C 2.828655 6.601425 8.685011 4.831126 5.640404 28 C 4.877712 8.717960 10.571825 3.509255 7.924688 29 C 4.213764 7.615924 9.717725 3.509376 6.931872 30 C 5.070245 8.620737 10.617622 2.590961 7.978389 31 C 6.464513 9.759857 11.764067 1.162684 9.297859 32 H 3.327742 4.958997 6.082809 10.933892 2.142228 33 H 2.975705 2.731234 4.161860 9.485961 2.159913 34 H 4.070079 3.300896 3.916529 11.136689 2.193617 35 H 2.788825 5.287870 7.162269 9.302647 2.829140 36 H 4.056944 5.499282 6.959490 11.051006 2.764578 37 H 3.249704 6.381142 7.969545 10.117984 3.498893 38 H 3.790146 1.920709 4.050611 9.743711 1.932024 39 H 5.269196 3.536689 4.938834 11.522506 2.709380 40 H 7.581397 6.052067 5.759785 15.064893 4.726809 41 H 7.572040 5.288363 5.822223 13.983811 4.712078 42 H 6.412332 3.226026 2.152757 12.924735 4.004450 43 H 3.358086 7.318091 8.674024 7.740842 5.823867 44 H 7.107224 2.102387 2.149581 11.951727 4.950637 45 H 4.108536 8.202039 9.821773 5.631443 7.093178 46 H 2.446980 5.923008 8.084865 5.650215 4.884264 47 H 5.844445 9.635587 11.407916 3.492276 8.893204 48 H 4.842406 7.804189 9.969454 3.492706 7.274620 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906602 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812292 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916079 18 C 3.672444 4.451330 5.905975 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831662 5.824795 20 C 4.744702 4.799854 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609927 6.111298 5.431824 22 C 3.910831 4.571910 6.187086 4.757227 2.436296 23 C 5.069692 5.082455 2.795945 5.174059 6.526272 24 C 4.938687 5.581620 7.045900 5.325870 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142983 26 C 6.169148 6.679878 8.326093 6.620462 4.728341 27 C 5.219296 5.885513 7.081138 5.345107 4.121074 28 C 7.360711 7.820503 9.434411 7.690332 5.975667 29 C 6.581722 7.151311 8.351141 6.619083 5.506201 30 C 7.542749 8.031702 9.450559 7.694297 6.305570 31 C 8.916925 9.357443 10.751298 8.998526 7.715711 32 H 1.094319 2.812016 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125492 35 H 2.165422 4.185683 3.537445 1.091009 2.744144 36 H 2.170591 4.234878 2.691606 1.092990 3.440969 37 H 2.162925 4.699340 4.007918 1.093020 2.718734 38 H 3.220141 2.409844 2.726634 3.782057 3.746064 39 H 3.762740 3.868981 2.130447 3.647094 4.943980 40 H 5.144829 5.084999 3.426304 5.605979 6.464844 41 H 5.629558 5.707339 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920037 6.387463 5.616465 43 H 4.944738 5.449294 7.188717 5.797333 3.496120 44 H 6.481061 4.458074 5.010679 7.275382 6.979192 45 H 6.356939 6.818377 8.580518 6.945469 4.859429 46 H 4.566113 5.329002 6.253288 4.559594 3.714015 47 H 8.300353 8.701551 10.409954 8.675428 6.872127 48 H 7.044677 7.611783 8.613072 6.933240 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814647 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149425 2.424726 0.000000 21 C 3.746557 4.286132 6.827761 4.503039 4.967800 22 C 6.654633 7.289118 1.372965 8.007835 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797893 1.469647 9.267848 9.165724 25 C 4.878314 4.314080 7.253576 5.543566 5.039918 26 C 9.117101 9.143450 2.509658 10.483535 10.510186 27 C 8.136414 7.597789 2.481219 9.433193 8.964649 28 C 10.316850 10.141704 3.778426 11.674841 11.520456 29 C 9.457606 8.766789 3.760660 10.737432 10.123239 30 C 10.474950 9.978203 4.270776 11.795615 11.350211 31 C 11.821739 11.197368 5.699034 13.127688 12.559279 32 H 2.736696 3.857052 4.305487 3.967849 4.823862 33 H 4.135685 4.487296 3.630466 5.466153 5.742717 34 H 2.891523 4.123421 4.789282 4.167404 5.117061 35 H 4.547001 3.839361 4.089924 5.565096 4.988107 36 H 3.345339 3.003217 5.342255 4.126963 3.842810 37 H 4.526210 4.631123 4.294144 5.487933 5.574456 38 H 4.015141 2.892898 4.929588 5.068694 4.212576 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917851 3.400511 1.084124 42 H 3.678394 4.781826 7.101134 4.363314 5.343279 43 H 7.573204 8.328461 2.219827 8.915732 9.582052 44 H 5.764075 4.861775 7.957794 6.324351 5.492401 45 H 9.227916 9.524061 2.744105 10.599315 10.867115 46 H 7.388458 6.654100 2.669064 8.637368 8.005654 47 H 11.240177 11.164333 4.653813 12.608160 12.542953 48 H 9.807960 8.861099 4.628225 11.031371 10.182056 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040134 8.845215 0.000000 24 C 7.831982 2.536957 9.801345 0.000000 25 C 2.089372 7.653745 5.590005 7.959543 0.000000 26 C 8.831378 3.022845 11.093195 1.402964 9.029181 27 C 8.055446 3.775693 9.774213 1.402382 7.837925 28 C 9.883844 4.406270 12.200369 2.424425 9.869642 29 C 9.194369 4.956927 11.009064 2.425332 8.787851 30 C 10.053265 5.215039 12.167421 2.801321 9.763683 31 C 11.286035 6.619654 13.438938 4.229598 10.848371 32 H 4.932051 4.210177 4.841782 5.685541 6.023790 33 H 3.200709 3.813806 6.125282 4.665786 3.870578 34 H 2.644134 4.597202 5.107103 6.059915 4.134403 35 H 6.395686 4.867239 5.722387 4.890379 6.516176 36 H 6.130327 5.780779 4.311363 6.390264 6.561046 37 H 6.992461 4.639013 5.928878 5.348554 7.579847 38 H 3.676105 5.656087 5.115236 5.628948 3.138567 39 H 4.673279 7.271870 3.372147 7.420730 4.257623 40 H 5.014879 8.509369 2.162193 9.983310 6.292924 41 H 5.752459 9.428396 2.144692 9.837583 5.504517 42 H 1.081204 6.933270 5.138534 8.219889 3.149161 43 H 7.602223 1.080621 9.816622 2.946992 8.460002 44 H 3.135160 8.472834 6.176519 8.523601 1.081474 45 H 8.938704 2.724624 11.328460 2.165072 9.361428 46 H 7.495575 4.041942 8.879651 2.146511 7.179583 47 H 10.709683 5.065159 13.184778 3.407462 10.753434 48 H 9.557992 5.899373 11.170679 3.408667 8.934371 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516191 8.389079 33 H 5.701886 5.033389 6.817926 6.267647 7.067095 34 H 7.053720 6.561801 8.284162 7.868363 8.649521 35 H 6.246464 4.652206 7.182039 5.841637 7.013041 36 H 7.700590 6.336349 8.755500 7.577663 8.706240 37 H 6.539020 5.498962 7.627066 6.752595 7.724375 38 H 6.922295 5.333550 7.787592 6.409706 7.568152 39 H 8.795602 7.042547 9.686063 8.119200 9.389372 40 H 11.140725 10.255918 12.380705 11.587593 12.590595 41 H 11.208394 9.504669 12.145441 10.585486 11.866434 42 H 9.152802 8.599609 10.284888 9.794210 10.582172 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590782 8.255421 10.319920 9.086175 10.091744 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387792 3.255221 0.000000 34 H 10.014067 2.600319 1.779291 0.000000 35 H 8.253187 3.058780 4.263556 4.742531 0.000000 36 H 9.983762 2.497023 4.715380 4.521859 1.776177 37 H 9.030405 2.473889 4.856456 4.871169 1.774211 38 H 8.739452 4.031681 2.596254 3.461021 3.486427 39 H 10.539916 4.317407 4.524857 4.582933 3.537711 40 H 13.949320 4.492494 6.144177 4.647853 6.435107 41 H 13.012466 5.803944 6.595761 6.117196 5.550277 42 H 11.860735 4.892950 3.583637 2.543196 6.828777 43 H 6.630067 5.142331 4.653312 5.377854 5.923695 44 H 11.080794 6.955249 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852233 7.031716 6.730761 46 H 4.595074 5.568997 4.604081 6.095470 3.760326 47 H 2.674790 8.952425 7.677655 9.100735 8.212683 48 H 2.674674 8.044441 6.794746 8.420507 6.039849 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164104 4.705045 2.406570 0.000000 40 H 4.929321 6.131862 6.047396 4.950192 0.000000 41 H 4.515277 6.282801 4.761515 2.498849 4.299288 42 H 6.394253 7.166106 4.506687 5.344248 4.655057 43 H 6.816028 5.599309 6.650621 8.332465 9.349285 44 H 7.244551 8.325997 3.662061 4.639128 7.108613 45 H 8.028972 6.785771 7.414435 9.288273 11.167954 46 H 5.482087 4.845257 4.479064 6.044129 9.511450 47 H 9.751569 8.559789 8.797366 10.735287 13.276255 48 H 7.808024 7.138921 6.533465 8.108708 11.938684 41 42 43 44 45 41 H 0.000000 42 H 6.217678 0.000000 43 H 10.473606 7.597078 0.000000 44 H 5.766179 4.166474 9.281387 0.000000 45 H 11.638131 9.138462 2.245582 10.004311 0.000000 46 H 8.497681 8.099049 4.796306 7.574019 4.297090 47 H 13.190335 11.064174 4.696868 11.209075 2.451696 48 H 10.539262 10.243579 6.345035 9.119287 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633450472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2516 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000498 -0.000002950 -0.000001974 2 9 0.000000288 -0.000002215 -0.000000738 3 9 -0.000000092 0.000001196 -0.000000219 4 8 -0.000000286 0.000001355 0.000000571 5 7 0.000000108 -0.000000973 0.000002468 6 7 0.000000103 -0.000000140 -0.000001287 7 7 -0.000000333 0.000000239 0.000003613 8 7 -0.000000232 -0.000000963 0.000004785 9 7 -0.000000154 0.000002521 -0.000000048 10 6 0.000000125 0.000000064 0.000000015 11 6 0.000000115 -0.000000397 -0.000001545 12 6 -0.000000000 -0.000001226 0.000001267 13 6 -0.000000011 0.000000334 0.000000043 14 6 0.000000030 0.000000968 -0.000002651 15 6 0.000000143 -0.000000954 -0.000001498 16 6 0.000000115 -0.000000819 -0.000000337 17 6 -0.000000279 0.000001778 0.000000226 18 6 0.000000247 -0.000001096 -0.000001236 19 6 0.000000061 -0.000000541 -0.000000526 20 6 -0.000000244 0.000002086 0.000000254 21 6 0.000000054 -0.000001877 0.000003636 22 6 0.000000319 -0.000002579 -0.000001712 23 6 -0.000000099 0.000000922 -0.000000178 24 6 0.000000059 -0.000000345 -0.000001100 25 6 -0.000000180 0.000000032 0.000004751 26 6 0.000000280 -0.000001149 -0.000001157 27 6 -0.000000085 0.000001247 -0.000000718 28 6 0.000000133 -0.000000423 -0.000001035 29 6 -0.000000002 0.000002007 -0.000000314 30 6 0.000000021 0.000001195 -0.000000604 31 6 -0.000000645 0.000001690 -0.000000007 32 1 0.000000244 -0.000001292 -0.000001993 33 1 0.000000075 -0.000001416 0.000001321 34 1 0.000000223 -0.000002396 0.000000811 35 1 -0.000000086 0.000001947 -0.000002263 36 1 -0.000000014 0.000001440 -0.000002707 37 1 0.000000144 0.000000681 -0.000003815 38 1 -0.000000253 0.000001395 0.000001667 39 1 -0.000000318 0.000002681 0.000000591 40 1 0.000000223 -0.000001455 -0.000000785 41 1 -0.000000384 0.000003219 0.000000496 42 1 0.000000134 -0.000002920 0.000003208 43 1 0.000000478 -0.000003480 -0.000001876 44 1 -0.000000454 0.000001025 0.000005647 45 1 0.000000351 -0.000002381 -0.000001425 46 1 -0.000000183 0.000001897 -0.000000591 47 1 0.000000142 -0.000001112 -0.000000956 48 1 -0.000000378 0.000003180 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000052 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 4.09D-12 DEPred=-4.95D-12 R=-8.26D-01 Trust test=-8.26D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.31329492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15601 0.84399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 0.00000 -0.00000 1.93170 A12 1.91967 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 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0.00000 1.92677 A55 2.14387 0.00000 -0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 -0.00000 0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 -0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 0.00000 -0.00000 2.11046 A73 2.07377 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-3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D26 0.00775 -0.00000 -0.00000 0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 -0.00000 0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 0.00001 -0.00000 0.00000 -0.92488 D31 1.24384 0.00000 0.00001 -0.00000 0.00000 1.24384 D32 -2.99117 0.00000 0.00001 -0.00000 0.00000 -2.99117 D33 -2.99540 0.00000 0.00001 -0.00000 0.00000 -2.99539 D34 -0.82667 0.00000 0.00001 -0.00000 0.00000 -0.82667 D35 1.22150 0.00000 0.00001 -0.00000 0.00000 1.22151 D36 1.17174 0.00000 0.00001 -0.00000 0.00000 1.17174 D37 -2.94272 -0.00000 0.00001 -0.00000 0.00000 -2.94272 D38 -0.89455 0.00000 0.00001 -0.00000 0.00000 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 -0.00000 0.00000 -3.06557 D43 1.13311 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0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91644 0.00000 0.00002 -0.00001 0.00001 1.91645 D64 -1.25247 0.00000 0.00002 -0.00001 0.00001 -1.25246 D65 -2.18635 0.00000 0.00002 -0.00001 0.00001 -2.18634 D66 0.92792 0.00000 0.00002 -0.00001 0.00001 0.92793 D67 -0.12143 0.00000 0.00002 -0.00001 0.00001 -0.12142 D68 2.99285 0.00000 0.00002 -0.00001 0.00001 2.99286 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 -0.00000 0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 -0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 -0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 -0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12423 0.00000 0.00002 0.00001 0.00003 -3.12421 D90 0.01754 0.00000 0.00002 0.00001 0.00003 0.01757 D91 0.01574 0.00000 0.00002 0.00001 0.00003 0.01577 D92 -3.12567 0.00000 0.00002 0.00001 0.00003 -3.12564 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.355342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699189 2.560516 2 9 0 -3.564201 -1.141136 1.726118 3 9 0 -6.997824 -1.095861 -1.446827 4 8 0 -0.865135 0.299102 -1.248619 5 7 0 -2.138684 2.031014 0.744899 6 7 0 1.551831 -1.018684 0.226080 7 7 0 -1.836903 2.740396 -0.362830 8 7 0 -3.519359 3.728118 0.763291 9 7 0 8.662031 0.908780 -1.677666 10 6 0 -1.555350 -0.206455 -0.134778 11 6 0 -0.883254 -1.559373 0.254233 12 6 0 -1.436223 0.798080 1.034079 13 6 0 -3.029948 -0.451156 -0.476842 14 6 0 -0.800259 -2.502909 -0.946766 15 6 0 0.480489 -1.380394 0.864384 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507676 -0.230946 -1.770222 18 6 0 2.651607 -0.963624 1.052159 19 6 0 -5.296486 -1.126417 0.164182 20 6 0 -4.838469 -0.441993 -2.116406 21 6 0 -3.143252 2.630365 1.400116 22 6 0 2.402606 -1.301810 2.359317 23 6 0 -5.711749 -0.886721 -1.136790 24 6 0 3.948692 -0.565169 0.487652 25 6 0 -2.694760 3.745799 -0.308725 26 6 0 5.110009 -0.509833 1.272883 27 6 0 4.036717 -0.229523 -0.871123 28 6 0 6.322525 -0.131812 0.722073 29 6 0 5.244359 0.149984 -1.433816 30 6 0 6.396695 0.200977 -0.638269 31 6 0 7.645464 0.591185 -1.211234 32 1 0 -1.524013 -2.012514 1.016877 33 1 0 -0.379407 1.029945 1.189494 34 1 0 -1.852706 0.390283 1.955064 35 1 0 -0.145845 -2.084459 -1.712887 36 1 0 -1.791228 -2.664030 -1.378795 37 1 0 -0.399243 -3.470726 -0.634983 38 1 0 -1.068407 1.252702 -1.303736 39 1 0 -2.801785 0.108819 -2.519677 40 1 0 -5.983362 -1.475471 0.925898 41 1 0 -5.196846 -0.267903 -3.124663 42 1 0 -3.555733 2.243191 2.321505 43 1 0 3.085090 -1.341500 3.196206 44 1 0 -2.716508 4.514512 -1.069116 45 1 0 5.073562 -0.764667 2.326783 46 1 0 3.139899 -0.270805 -1.478744 47 1 0 7.214255 -0.092827 1.338411 48 1 0 5.301327 0.407642 -2.486071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055912 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712128 3.122983 4.815572 7 N 5.912197 4.734296 6.521275 2.772882 1.349577 8 N 7.136053 4.963737 6.344692 4.780255 2.187867 9 N 9.345860 12.855686 15.789330 9.556290 11.125812 10 C 3.848764 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653920 2.961041 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417632 2.906573 14 C 3.918416 4.078984 6.374924 2.818970 5.020913 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388113 5.657664 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646683 21 C 5.937864 3.808897 6.070221 4.200048 1.340778 22 C 1.710430 6.002461 10.143828 5.124281 5.859810 23 C 7.489976 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128794 5.189848 6.622876 25 C 7.053722 5.364573 6.576725 4.013807 2.088021 26 C 4.698072 8.708954 12.423360 6.535648 7.699235 27 C 4.973002 8.083975 11.083459 4.944704 6.771790 28 C 6.072588 9.988703 13.530160 7.465371 8.733293 29 C 6.289889 9.446846 12.305419 6.114119 7.924292 30 C 6.761257 10.325262 13.481421 7.288095 8.838263 31 C 8.185532 11.716893 14.742033 8.515692 10.081128 32 H 2.767225 2.329097 6.072290 3.303053 4.099014 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393041 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939815 6.928040 2.532644 5.191265 36 H 4.786750 3.886274 5.438054 3.107209 5.164711 37 H 3.830541 4.584621 7.059770 3.847753 5.932864 38 H 5.192016 4.597767 6.379202 0.976581 2.438886 39 H 6.457621 4.491152 4.495443 2.324309 3.846036 40 H 6.933701 2.569917 2.608268 5.837284 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441588 42 H 5.843719 3.436310 6.098983 4.874893 2.130430 43 H 2.445228 6.812810 11.103299 6.168656 6.683605 44 H 7.988067 6.365396 7.067434 4.607547 3.129264 45 H 4.428416 8.666803 12.651805 7.013075 7.895232 46 H 4.905286 7.481549 10.171291 4.051919 6.173038 47 H 6.770905 10.836253 14.517121 8.492518 9.609392 48 H 7.114108 9.936742 12.434214 6.290335 8.272138 6 7 8 9 10 6 N 0.000000 7 N 5.095195 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608831 10.738306 12.739435 0.000000 10 C 3.231797 2.969042 4.488287 10.393226 0.000000 11 C 2.494550 4.447272 5.930071 10.046715 1.559945 12 C 3.589145 2.425797 3.605261 10.456603 1.545803 13 C 4.669998 3.409159 4.386774 11.831896 1.533403 14 C 3.018414 5.376603 7.010242 10.085077 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520078 4.296381 4.661408 12.931002 2.574527 17 C 5.495850 3.687968 4.700321 12.223310 2.546930 18 C 1.376571 5.989047 7.757365 6.861708 4.436284 19 C 6.849444 5.215237 5.204193 14.225844 3.864169 20 C 6.830501 4.712964 5.236652 13.574998 3.842030 21 C 6.061165 2.196960 1.323656 12.320767 3.595119 22 C 2.314018 6.459330 7.932033 7.769449 4.804761 23 C 7.391511 5.363715 5.451021 14.495584 4.329254 24 C 2.453373 6.717379 8.618589 5.392281 5.550727 25 C 6.404674 1.322755 1.352588 11.785558 4.116895 26 C 3.743709 7.842138 9.627352 4.830638 6.819132 27 C 2.828654 6.601378 8.684959 4.831126 5.640386 28 C 4.877712 8.717962 10.571823 3.509255 7.924688 29 C 4.213763 7.615873 9.717668 3.509376 6.931854 30 C 5.070245 8.620710 10.617590 2.590961 7.978379 31 C 6.464512 9.759825 11.764029 1.162684 9.297848 32 H 3.327743 4.958997 6.082809 10.933893 2.142228 33 H 2.975690 2.731235 4.161860 9.485932 2.159913 34 H 4.070067 3.300896 3.916529 11.136663 2.193617 35 H 2.788830 5.287869 7.162269 9.302655 2.829140 36 H 4.056948 5.499281 6.959492 11.051014 2.764578 37 H 3.249711 6.381142 7.969545 10.118001 3.498893 38 H 3.790142 1.920709 4.050611 9.743692 1.932024 39 H 5.269195 3.536692 4.938838 11.522499 2.709380 40 H 7.581394 6.052065 5.759783 15.064885 4.726809 41 H 7.572040 5.288365 5.822227 13.983807 4.712078 42 H 6.412320 3.226026 2.152757 12.924696 4.004450 43 H 3.358086 7.318103 8.674033 7.740843 5.823871 44 H 7.107215 2.102387 2.149581 11.951685 4.950637 45 H 4.108536 8.202073 9.821808 5.631443 7.093191 46 H 2.446979 5.922934 8.084789 5.650215 4.884235 47 H 5.844444 9.635602 11.407929 3.492276 8.893209 48 H 4.842405 7.804115 9.969374 3.492706 7.274594 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916079 18 C 3.672444 4.451324 5.905974 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169036 21 C 4.896380 2.530849 3.609928 6.111299 5.431822 22 C 3.910831 4.571914 6.187088 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581607 7.045896 5.325874 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679882 8.326096 6.620458 4.728341 27 C 5.219295 5.885476 7.081125 5.345123 4.121073 28 C 7.360710 7.820500 9.434412 7.690330 5.975667 29 C 6.581721 7.151273 8.351127 6.619099 5.506200 30 C 7.542748 8.031680 9.450552 7.694305 6.305569 31 C 8.916924 9.357419 10.751290 8.998534 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149914 2.579701 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086771 2.870215 3.920039 6.387464 5.616463 43 H 4.944738 5.449300 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818398 8.580528 6.945458 4.859429 46 H 4.566112 5.328948 6.253266 4.559620 3.714014 47 H 8.300352 8.701557 10.409958 8.675423 6.872127 48 H 7.044676 7.611733 8.613052 6.933262 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286135 6.827754 4.503039 4.967803 22 C 6.654632 7.289121 1.372965 8.007834 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797892 1.469647 9.267845 9.165723 25 C 4.878312 4.314082 7.253573 5.543564 5.039920 26 C 9.117102 9.143454 2.509658 10.483537 10.510190 27 C 8.136402 7.597779 2.481219 9.433184 8.964641 28 C 10.316849 10.141706 3.778426 11.674841 11.520458 29 C 9.457594 8.766778 3.760659 10.737421 10.123230 30 C 10.474943 9.978198 4.270776 11.795609 11.350207 31 C 11.821730 11.197361 5.699034 13.127681 12.559275 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789273 4.167404 5.117062 35 H 4.547004 3.839362 4.089925 5.565100 4.988110 36 H 3.345345 3.003216 5.342256 4.126969 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678394 4.781830 7.101125 4.363315 5.343283 43 H 7.573204 8.328463 2.219827 8.915731 9.582053 44 H 5.764073 4.861776 7.957791 6.324349 5.492402 45 H 9.227923 9.524072 2.744105 10.599321 10.867124 46 H 7.388440 6.654081 2.669063 8.637353 8.005640 47 H 11.240179 11.164339 4.653813 12.608162 12.542958 48 H 9.807942 8.861081 4.628224 11.031356 10.182042 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040136 8.845215 0.000000 24 C 7.831966 2.536957 9.801343 0.000000 25 C 2.089372 7.653754 5.590005 7.959530 0.000000 26 C 8.831384 3.022846 11.093197 1.402964 9.029192 27 C 8.055398 3.775693 9.774205 1.402382 7.837873 28 C 9.883840 4.406271 12.200370 2.424425 9.869642 29 C 9.194317 4.956927 11.009055 2.425332 8.787794 30 C 10.053234 5.215040 12.167417 2.801321 9.763653 31 C 11.286000 6.619655 13.438933 4.229598 10.848334 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200709 3.813813 6.125282 4.665771 3.870579 34 H 2.644134 4.597203 5.107105 6.059901 4.134403 35 H 6.395686 4.867237 5.722391 4.890383 6.516175 36 H 6.130329 5.780776 4.311367 6.390268 6.561046 37 H 6.992462 4.639007 5.928880 5.348561 7.579846 38 H 3.676105 5.656096 5.115236 5.628943 3.138567 39 H 4.673283 7.271874 3.372147 7.420729 4.257627 40 H 5.014878 8.509366 2.162193 9.983307 6.292921 41 H 5.752463 9.428397 2.144692 9.837583 5.504520 42 H 1.081204 6.933272 5.138537 8.219872 3.149161 43 H 7.602229 1.080621 9.816622 2.946992 8.460013 44 H 3.135160 8.472844 6.176518 8.523589 1.081474 45 H 8.938734 2.724626 11.328467 2.165072 9.361465 46 H 7.495505 4.041941 8.879638 2.146511 7.179505 47 H 10.709693 5.065161 13.184782 3.407462 10.753450 48 H 9.557921 5.899373 11.170666 3.408667 8.934290 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701891 5.033344 6.817922 6.267602 7.067069 34 H 7.053721 6.561768 8.284157 7.868328 8.649499 35 H 6.246461 4.652223 7.182038 5.841653 7.013049 36 H 7.700587 6.336363 8.755499 7.577677 8.706246 37 H 6.539013 5.498990 7.627064 6.752623 7.724389 38 H 6.922306 5.333520 7.787596 6.409674 7.568138 39 H 8.795608 7.042536 9.686066 8.119188 9.389367 40 H 11.140725 10.255908 12.380704 11.587583 12.590588 41 H 11.208398 9.504662 12.145444 10.585478 11.866431 42 H 9.152804 8.599563 10.284882 9.794160 10.582141 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590796 8.255369 10.319922 9.086116 10.091713 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387763 3.255223 0.000000 34 H 10.014043 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263553 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030420 2.473890 4.856455 4.871169 1.774211 38 H 8.739434 4.031682 2.596254 3.461022 3.486426 39 H 10.539911 4.317403 4.524858 4.582934 3.537710 40 H 13.949313 4.492493 6.144177 4.647854 6.435112 41 H 13.012462 5.803941 6.595762 6.117198 5.550279 42 H 11.860699 4.892951 3.583637 2.543196 6.828778 43 H 6.630068 5.142331 4.653320 5.377856 5.923692 44 H 11.080756 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852259 7.031733 6.730750 46 H 4.595074 5.568999 4.604016 6.095423 3.760356 47 H 2.674790 8.952424 7.677662 9.100738 8.212678 48 H 2.674674 8.044443 6.794688 8.420462 6.039872 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929328 6.131866 6.047395 4.950192 0.000000 41 H 4.515276 6.282800 4.761515 2.498849 4.299288 42 H 6.394257 7.166107 4.506687 5.344252 4.655057 43 H 6.816025 5.599302 6.650631 8.332469 9.349282 44 H 7.244550 8.325996 3.662061 4.639131 7.108609 45 H 8.028962 6.785750 7.414460 9.288285 11.167958 46 H 5.482110 4.845302 4.479011 6.044110 9.511436 47 H 9.751564 8.559779 8.797378 10.735294 13.276256 48 H 7.808045 7.138960 6.533418 8.108689 11.938671 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473608 7.597081 0.000000 44 H 5.766181 4.166474 9.281400 0.000000 45 H 11.638140 9.138488 2.245584 10.004351 0.000000 46 H 8.497669 8.098984 4.796305 7.573939 4.297090 47 H 13.190341 11.064180 4.696870 11.209094 2.451696 48 H 10.539250 10.243512 6.345035 9.119200 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637251499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2220 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 809 236. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000426 -0.000002907 -0.000001951 2 9 0.000000299 -0.000002229 -0.000000709 3 9 -0.000000136 0.000001185 -0.000000233 4 8 -0.000000212 0.000001337 0.000000576 5 7 -0.000000133 -0.000000985 0.000002802 6 7 0.000000044 -0.000000176 -0.000001249 7 7 -0.000000170 0.000000253 0.000003463 8 7 -0.000000145 -0.000001196 0.000004921 9 7 -0.000000280 0.000002457 0.000000010 10 6 -0.000000017 -0.000000007 0.000000094 11 6 0.000000112 -0.000000356 -0.000001553 12 6 0.000000090 -0.000001325 0.000001219 13 6 -0.000000068 0.000000329 -0.000000026 14 6 0.000000033 0.000001005 -0.000002658 15 6 0.000000225 -0.000000985 -0.000001548 16 6 0.000000139 -0.000000774 -0.000000494 17 6 -0.000000176 0.000001776 0.000000376 18 6 0.000000193 -0.000001058 -0.000001379 19 6 0.000000107 -0.000000555 -0.000000465 20 6 -0.000000236 0.000002103 0.000000217 21 6 0.000000039 -0.000001831 0.000003537 22 6 0.000000370 -0.000002591 -0.000001654 23 6 -0.000000113 0.000000907 -0.000000135 24 6 0.000000108 -0.000000320 -0.000001083 25 6 -0.000000302 0.000000220 0.000004703 26 6 0.000000230 -0.000001140 -0.000001136 27 6 -0.000000102 0.000001233 -0.000000715 28 6 0.000000103 -0.000000434 -0.000000874 29 6 -0.000000192 0.000001948 -0.000000399 30 6 -0.000000101 0.000001130 -0.000000512 31 6 -0.000000221 0.000001848 -0.000000206 32 1 0.000000274 -0.000001279 -0.000002009 33 1 0.000000077 -0.000001397 0.000001338 34 1 0.000000238 -0.000002367 0.000000780 35 1 -0.000000099 0.000001928 -0.000002256 36 1 -0.000000002 0.000001442 -0.000002707 37 1 0.000000137 0.000000682 -0.000003820 38 1 -0.000000253 0.000001423 0.000001670 39 1 -0.000000349 0.000002687 0.000000596 40 1 0.000000212 -0.000001468 -0.000000799 41 1 -0.000000406 0.000003229 0.000000471 42 1 0.000000181 -0.000002885 0.000003093 43 1 0.000000515 -0.000003482 -0.000001829 44 1 -0.000000434 0.000001032 0.000005632 45 1 0.000000349 -0.000002351 -0.000001430 46 1 -0.000000172 0.000001867 -0.000000605 47 1 0.000000173 -0.000001081 -0.000000945 48 1 -0.000000355 0.000003159 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001527 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 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -2.82D-11 DEPred=-2.36D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.10247229D-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: 0.71911 0.28089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 -0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 0.00000 1.89111 A36 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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=-1.795136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699204 2.560509 2 9 0 -3.564198 -1.141131 1.726120 3 9 0 -6.997829 -1.095855 -1.446817 4 8 0 -0.865137 0.299098 -1.248625 5 7 0 -2.138678 2.031013 0.744896 6 7 0 1.551829 -1.018685 0.226077 7 7 0 -1.836901 2.740393 -0.362835 8 7 0 -3.519347 3.728121 0.763295 9 7 0 8.662029 0.908795 -1.677656 10 6 0 -1.555350 -0.206458 -0.134782 11 6 0 -0.883256 -1.559376 0.254228 12 6 0 -1.436218 0.798078 1.034074 13 6 0 -3.029949 -0.451156 -0.476842 14 6 0 -0.800262 -2.502912 -0.946772 15 6 0 0.480487 -1.380400 0.864380 16 6 0 -3.962136 -0.902165 0.458143 17 6 0 -3.507679 -0.230947 -1.770222 18 6 0 2.651606 -0.963629 1.052157 19 6 0 -5.296487 -1.126411 0.164188 20 6 0 -4.838473 -0.441992 -2.116402 21 6 0 -3.143239 2.630368 1.400119 22 6 0 2.402605 -1.301823 2.359313 23 6 0 -5.711753 -0.886717 -1.136783 24 6 0 3.948690 -0.565169 0.487652 25 6 0 -2.694755 3.745798 -0.308727 26 6 0 5.110004 -0.509821 1.272888 27 6 0 4.036719 -0.229532 -0.871124 28 6 0 6.322520 -0.131797 0.722080 29 6 0 5.244361 0.149979 -1.433815 30 6 0 6.396693 0.200984 -0.638264 31 6 0 7.645462 0.591196 -1.211226 32 1 0 -1.524015 -2.012517 1.016872 33 1 0 -0.379401 1.029942 1.189486 34 1 0 -1.852698 0.390282 1.955061 35 1 0 -0.145847 -2.084462 -1.712892 36 1 0 -1.791231 -2.664031 -1.378801 37 1 0 -0.399247 -3.470730 -0.634989 38 1 0 -1.068409 1.252698 -1.303743 39 1 0 -2.801789 0.108815 -2.519679 40 1 0 -5.983362 -1.475463 0.925906 41 1 0 -5.196852 -0.267903 -3.124659 42 1 0 -3.555716 2.243196 2.321511 43 1 0 3.085089 -1.341519 3.196201 44 1 0 -2.716505 4.514510 -1.069118 45 1 0 5.073553 -0.764647 2.326790 46 1 0 3.139903 -0.270822 -1.478748 47 1 0 7.214246 -0.092801 1.338421 48 1 0 5.301331 0.407631 -2.486072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595130 4.267119 6.292462 0.000000 5 N 5.055917 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122983 4.815566 7 N 5.912205 4.734292 6.521272 2.772881 1.349577 8 N 7.136057 4.963735 6.344696 4.780257 2.187867 9 N 9.345860 12.855681 15.789334 9.556290 11.125799 10 C 3.848767 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653924 2.961040 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918413 4.078988 6.374927 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968648 4.388115 5.657659 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646684 21 C 5.937867 3.808896 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124285 5.859811 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636035 11.128795 5.189850 6.622868 25 C 7.053729 5.364570 6.576723 4.013808 2.088021 26 C 4.698072 8.708947 12.423359 6.535647 7.699221 27 C 4.973002 8.083974 11.083464 4.944708 6.771787 28 C 6.072588 9.988696 13.530159 7.465370 8.733277 29 C 6.289889 9.446845 12.305425 6.114122 7.924287 30 C 6.761257 10.325258 13.481423 7.288096 8.838252 31 C 8.185532 11.716888 14.742036 8.515692 10.081116 32 H 2.767224 2.329098 6.072288 3.303053 4.099014 33 H 3.256712 3.891589 7.434560 2.591227 2.072404 34 H 3.393043 2.308002 6.344584 3.353684 2.058709 35 H 4.383498 4.939819 6.928045 2.532643 5.191265 36 H 4.786747 3.886281 5.438058 3.107206 5.164712 37 H 3.830536 4.584625 7.059772 3.847753 5.932864 38 H 5.192023 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441590 42 H 5.843720 3.436311 6.098992 4.874896 2.130430 43 H 2.445228 6.812806 11.103297 6.168662 6.683608 44 H 7.988075 6.365393 7.067431 4.607547 3.129264 45 H 4.428416 8.666793 12.651801 7.013072 7.895213 46 H 4.905287 7.481551 10.171299 4.051927 6.173043 47 H 6.770905 10.836244 14.517119 8.492516 9.609373 48 H 7.114108 9.936742 12.434221 6.290340 8.272138 6 7 8 9 10 6 N 0.000000 7 N 5.095192 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608831 10.738298 12.739418 0.000000 10 C 3.231795 2.969041 4.488289 10.393223 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589138 2.425797 3.605261 10.456593 1.545803 13 C 4.669997 3.409156 4.386777 11.831896 1.533403 14 C 3.018416 5.376602 7.010245 10.085082 2.550135 15 C 1.298477 4.884392 6.488905 8.867919 2.553644 16 C 5.520077 4.296378 4.661409 12.931000 2.574527 17 C 5.495850 3.687967 4.700326 12.223313 2.546930 18 C 1.376571 5.989046 7.757359 6.861708 4.436283 19 C 6.849444 5.215234 5.204194 14.225844 3.864169 20 C 6.830502 4.712962 5.236658 13.575002 3.842030 21 C 6.061158 2.196960 1.323656 12.320749 3.595120 22 C 2.314018 6.459335 7.932032 7.769449 4.804763 23 C 7.391511 5.363711 5.451024 14.495586 4.329254 24 C 2.453373 6.717376 8.618579 5.392281 5.550726 25 C 6.404670 1.322755 1.352588 11.785546 4.116895 26 C 3.743709 7.842127 9.627333 4.830638 6.819128 27 C 2.828655 6.601380 8.684957 4.831126 5.640387 28 C 4.877712 8.717950 10.571802 3.509255 7.924684 29 C 4.213764 7.615872 9.717663 3.509375 6.931854 30 C 5.070245 8.620704 10.617576 2.590961 7.978377 31 C 6.464512 9.759817 11.764013 1.162684 9.297846 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975682 2.731236 4.161859 9.485918 2.159913 34 H 4.070059 3.300896 3.916529 11.136650 2.193617 35 H 2.788832 5.287868 7.162272 9.302661 2.829140 36 H 4.056951 5.499279 6.959495 11.051020 2.764578 37 H 3.249716 6.381141 7.969547 10.118009 3.498893 38 H 3.790142 1.920709 4.050613 9.743690 1.932024 39 H 5.269196 3.536692 4.938844 11.522504 2.709380 40 H 7.581393 6.052060 5.759783 15.064883 4.726809 41 H 7.572041 5.288363 5.822234 13.983813 4.712078 42 H 6.412311 3.226026 2.152757 12.924676 4.004452 43 H 3.358086 7.318110 8.674034 7.740843 5.823873 44 H 7.107212 2.102387 2.149581 11.951676 4.950637 45 H 4.108536 8.202059 9.821783 5.631443 7.093185 46 H 2.446979 5.922944 8.084796 5.650215 4.884240 47 H 5.844445 9.635587 11.407903 3.492276 8.893204 48 H 4.842406 7.804119 9.969374 3.492705 7.274596 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451319 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896381 2.530849 3.609932 6.111301 5.431820 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581599 7.045896 5.325877 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679869 8.326093 6.620464 4.728341 27 C 5.219296 5.885473 7.081127 5.345125 4.121074 28 C 7.360711 7.820487 9.434409 7.690336 5.975667 29 C 6.581722 7.151268 8.351129 6.619102 5.506201 30 C 7.542749 8.031670 9.450551 7.694309 6.305569 31 C 8.916925 9.357408 10.751289 8.998539 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144830 5.084998 3.426304 5.605988 6.464842 41 H 5.629556 5.707342 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920044 6.387468 5.616460 43 H 4.944738 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818383 8.580523 6.945465 4.859429 46 H 4.566113 5.328950 6.253272 4.559619 3.714015 47 H 8.300353 8.701541 10.409954 8.675430 6.872128 48 H 7.044677 7.611731 8.613057 6.933264 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286141 6.827746 4.503042 4.967810 22 C 6.654630 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797893 1.469648 9.267844 9.165725 25 C 4.878310 4.314083 7.253570 5.543562 5.039921 26 C 9.117097 9.143454 2.509658 10.483533 10.510189 27 C 8.136404 7.597784 2.481219 9.433186 8.964646 28 C 10.316844 10.141706 3.778426 11.674837 11.520459 29 C 9.457595 8.766783 3.760660 10.737423 10.123236 30 C 10.474941 9.978201 4.270776 11.795608 11.350210 31 C 11.821728 11.197364 5.699034 13.127681 12.559278 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891524 4.123423 4.789266 4.167405 5.117064 35 H 4.547008 3.839365 4.089927 5.565105 4.988113 36 H 3.345350 3.003216 5.342258 4.126974 3.842812 37 H 4.526217 4.631123 4.294149 5.487939 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781838 7.101114 4.363322 5.343292 43 H 7.573202 8.328465 2.219827 8.915728 9.582053 44 H 5.764070 4.861776 7.957791 6.324345 5.492401 45 H 9.227916 9.524069 2.744105 10.599314 10.867122 46 H 7.388444 6.654089 2.669063 8.637358 8.005648 47 H 11.240173 11.164338 4.653813 12.608157 12.542958 48 H 9.807945 8.861088 4.628225 11.031361 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040141 8.845214 0.000000 24 C 7.831955 2.536957 9.801344 0.000000 25 C 2.089372 7.653757 5.590004 7.959524 0.000000 26 C 8.831364 3.022846 11.093195 1.402964 9.029178 27 C 8.055393 3.775693 9.774209 1.402382 7.837875 28 C 9.883819 4.406271 12.200369 2.424425 9.869628 29 C 9.194310 4.956927 11.009060 2.425332 8.787793 30 C 10.053219 5.215040 12.167419 2.801321 9.763643 31 C 11.285984 6.619655 13.438935 4.229597 10.848324 32 H 4.932053 4.210175 4.841777 5.685542 6.023789 33 H 3.200708 3.813814 6.125282 4.665761 3.870579 34 H 2.644134 4.597200 5.107106 6.059891 4.134403 35 H 6.395688 4.867236 5.722395 4.890386 6.516176 36 H 6.130333 5.780775 4.311371 6.390271 6.561046 37 H 6.992464 4.639005 5.928882 5.348566 7.579847 38 H 3.676107 5.656102 5.115234 5.628945 3.138568 39 H 4.673289 7.271876 3.372147 7.420732 4.257630 40 H 5.014880 8.509363 2.162193 9.983304 6.292918 41 H 5.752470 9.428398 2.144692 9.837586 5.504521 42 H 1.081204 6.933266 5.138546 8.219858 3.149161 43 H 7.602228 1.080621 9.816620 2.946992 8.460019 44 H 3.135160 8.472849 6.176515 8.523585 1.081474 45 H 8.938709 2.724625 11.328463 2.165072 9.361446 46 H 7.495509 4.041941 8.879645 2.146510 7.179515 47 H 10.709667 5.065160 13.184779 3.407462 10.753430 48 H 9.557919 5.899373 11.170673 3.408667 8.934293 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074163 7.516193 8.389081 33 H 5.701876 5.033339 6.817906 6.267595 7.067057 34 H 7.053706 6.561762 8.284141 7.868321 8.649487 35 H 6.246466 4.652224 7.182044 5.841656 7.013054 36 H 7.700592 6.336364 8.755504 7.577679 8.706251 37 H 6.539022 5.498992 7.627074 6.752626 7.724396 38 H 6.922303 5.333525 7.787593 6.409678 7.568138 39 H 8.795609 7.042542 9.686068 8.119195 9.389371 40 H 11.140720 10.255910 12.380699 11.587584 12.590587 41 H 11.208400 9.504668 12.145446 10.585486 11.866436 42 H 9.152781 8.599556 10.284858 9.794150 10.582123 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590784 8.255372 10.319909 9.086117 10.091706 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387750 3.255225 0.000000 34 H 10.014030 2.600322 1.779291 0.000000 35 H 8.253200 3.058780 4.263550 4.742529 0.000000 36 H 9.983775 2.497023 4.715379 4.521863 1.776177 37 H 9.030428 2.473889 4.856454 4.871169 1.774211 38 H 8.739433 4.031682 2.596255 3.461022 3.486425 39 H 10.539915 4.317401 4.524858 4.582935 3.537711 40 H 13.949311 4.492492 6.144177 4.647854 6.435117 41 H 13.012468 5.803938 6.595762 6.117199 5.550282 42 H 11.860680 4.892953 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653324 5.377854 5.923691 44 H 11.080748 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852241 7.031714 6.730756 46 H 4.595074 5.568999 4.604016 6.095423 3.760355 47 H 2.674790 8.952425 7.677644 9.100720 8.212685 48 H 2.674674 8.044444 6.794683 8.420457 6.039874 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705040 2.406569 0.000000 40 H 4.929335 6.131870 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394263 7.166110 4.506689 5.344259 4.655062 43 H 6.816024 5.599299 6.650639 8.332472 9.349278 44 H 7.244549 8.325996 3.662061 4.639133 7.108604 45 H 8.028968 6.785761 7.414455 9.288284 11.167951 46 H 5.482109 4.845299 4.479021 6.044119 9.511441 47 H 9.751571 8.559791 8.797373 10.735295 13.276249 48 H 7.808046 7.138962 6.533424 8.108698 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766181 4.166474 9.281407 0.000000 45 H 11.638139 9.138459 2.245584 10.004334 0.000000 46 H 8.497678 8.098986 4.796305 7.573951 4.297090 47 H 13.190342 11.064151 4.696869 11.209077 2.451696 48 H 10.539260 10.243507 6.345035 9.119206 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637617556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1448 402. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000002908 -0.000001961 2 9 0.000000285 -0.000002231 -0.000000750 3 9 -0.000000207 0.000001172 -0.000000257 4 8 -0.000000135 0.000001342 0.000000595 5 7 -0.000000302 -0.000001049 0.000003103 6 7 -0.000000056 -0.000000259 -0.000001208 7 7 -0.000000025 0.000000291 0.000003278 8 7 -0.000000029 -0.000001401 0.000004941 9 7 -0.000000298 0.000002445 0.000000016 10 6 -0.000000130 -0.000000038 0.000000072 11 6 0.000000161 -0.000000357 -0.000001503 12 6 0.000000181 -0.000001408 0.000001145 13 6 -0.000000137 0.000000325 -0.000000023 14 6 0.000000027 0.000001045 -0.000002651 15 6 0.000000301 -0.000000931 -0.000001620 16 6 0.000000199 -0.000000744 -0.000000538 17 6 -0.000000104 0.000001775 0.000000469 18 6 0.000000152 -0.000001024 -0.000001517 19 6 0.000000143 -0.000000562 -0.000000409 20 6 -0.000000235 0.000002115 0.000000170 21 6 -0.000000023 -0.000001698 0.000003413 22 6 0.000000409 -0.000002576 -0.000001576 23 6 -0.000000088 0.000000899 -0.000000108 24 6 0.000000119 -0.000000312 -0.000001079 25 6 -0.000000463 0.000000384 0.000004777 26 6 0.000000272 -0.000001156 -0.000001101 27 6 -0.000000089 0.000001268 -0.000000740 28 6 0.000000110 -0.000000426 -0.000000983 29 6 -0.000000127 0.000001965 -0.000000332 30 6 -0.000000090 0.000001119 -0.000000528 31 6 -0.000000281 0.000001842 -0.000000177 32 1 0.000000286 -0.000001276 -0.000002020 33 1 0.000000099 -0.000001387 0.000001349 34 1 0.000000232 -0.000002352 0.000000779 35 1 -0.000000106 0.000001913 -0.000002256 36 1 0.000000006 0.000001442 -0.000002708 37 1 0.000000134 0.000000682 -0.000003826 38 1 -0.000000259 0.000001427 0.000001683 39 1 -0.000000368 0.000002689 0.000000596 40 1 0.000000198 -0.000001473 -0.000000804 41 1 -0.000000416 0.000003228 0.000000465 42 1 0.000000211 -0.000002883 0.000003033 43 1 0.000000561 -0.000003484 -0.000001771 44 1 -0.000000407 0.000001012 0.000005635 45 1 0.000000334 -0.000002386 -0.000001423 46 1 -0.000000204 0.000001883 -0.000000609 47 1 0.000000167 -0.000001115 -0.000000939 48 1 -0.000000377 0.000003174 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001531 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 0.000000044 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= 3.46D-11 DEPred=-1.80D-12 R=-1.93D+01 Trust test=-1.93D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.08724834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44370 0.55630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 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-3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000014 0.000004 NO Predicted change in Energy=-4.301429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699177 2.560517 2 9 0 -3.564202 -1.141141 1.726115 3 9 0 -6.997821 -1.095865 -1.446836 4 8 0 -0.865134 0.299109 -1.248614 5 7 0 -2.138691 2.031014 0.744905 6 7 0 1.551833 -1.018682 0.226079 7 7 0 -1.836909 2.740400 -0.362821 8 7 0 -3.519370 3.728114 0.763299 9 7 0 8.662037 0.908761 -1.677672 10 6 0 -1.555351 -0.206452 -0.134776 11 6 0 -0.883253 -1.559369 0.254234 12 6 0 -1.436227 0.798080 1.034084 13 6 0 -3.029947 -0.451155 -0.476843 14 6 0 -0.800256 -2.502904 -0.946767 15 6 0 0.480490 -1.380389 0.864384 16 6 0 -3.962136 -0.902172 0.458137 17 6 0 -3.507674 -0.230942 -1.770223 18 6 0 2.651608 -0.963620 1.052159 19 6 0 -5.296486 -1.126421 0.164176 20 6 0 -4.838466 -0.441991 -2.116409 21 6 0 -3.143261 2.630360 1.400122 22 6 0 2.402607 -1.301799 2.359318 23 6 0 -5.711747 -0.886724 -1.136796 24 6 0 3.948694 -0.565168 0.487650 25 6 0 -2.694769 3.745800 -0.308716 26 6 0 5.110010 -0.509824 1.272883 27 6 0 4.036721 -0.229535 -0.871127 28 6 0 6.322526 -0.131809 0.722072 29 6 0 5.244365 0.149967 -1.433822 30 6 0 6.396699 0.200968 -0.638273 31 6 0 7.645469 0.591170 -1.211239 32 1 0 -1.524010 -2.012513 1.016877 33 1 0 -0.379412 1.029949 1.189500 34 1 0 -1.852710 0.390281 1.955067 35 1 0 -0.145843 -2.084451 -1.712888 36 1 0 -1.791225 -2.664026 -1.378796 37 1 0 -0.399238 -3.470720 -0.634985 38 1 0 -1.068408 1.252708 -1.303730 39 1 0 -2.801782 0.108826 -2.519676 40 1 0 -5.983362 -1.475479 0.925890 41 1 0 -5.196842 -0.267899 -3.124667 42 1 0 -3.555743 2.243183 2.321509 43 1 0 3.085091 -1.341487 3.196207 44 1 0 -2.716517 4.514515 -1.069104 45 1 0 5.073560 -0.764648 2.326786 46 1 0 3.139905 -0.270822 -1.478749 47 1 0 7.214255 -0.092817 1.338411 48 1 0 5.301334 0.407616 -2.486079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055905 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712128 3.122983 4.815578 7 N 5.912191 4.734296 6.521275 2.772883 1.349577 8 N 7.136046 4.963736 6.344690 4.780255 2.187867 9 N 9.345860 12.855691 15.789331 9.556294 11.125829 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653914 2.961041 6.377563 2.405375 1.448173 13 C 5.008004 2.369500 4.135282 2.417632 2.906573 14 C 3.918419 4.078982 6.374922 2.818971 5.020914 15 C 1.746932 4.142385 7.832485 3.015988 4.302564 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649168 18 C 2.535307 6.254761 9.968648 4.388111 5.657668 19 C 6.530304 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646682 21 C 5.937858 3.808896 6.070219 4.200048 1.340778 22 C 1.710430 6.002464 10.143829 5.124277 5.859809 23 C 7.489977 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636043 11.128794 5.189849 6.622884 25 C 7.053715 5.364573 6.576723 4.013808 2.088021 26 C 4.698072 8.708957 12.423360 6.535646 7.699239 27 C 4.973002 8.083980 11.083460 4.944709 6.771806 28 C 6.072588 9.988707 13.530160 7.465371 8.733300 29 C 6.289889 9.446852 12.305421 6.114125 7.924311 30 C 6.761257 10.325267 13.481421 7.288098 8.838277 31 C 8.185532 11.716898 14.742033 8.515696 10.081143 32 H 2.767226 2.329097 6.072291 3.303053 4.099013 33 H 3.256697 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308003 6.344583 3.353684 2.058709 35 H 4.383503 4.939813 6.928036 2.532645 5.191266 36 H 4.786752 3.886271 5.438051 3.107211 5.164711 37 H 3.830546 4.584619 7.059769 3.847754 5.932864 38 H 5.192010 4.597767 6.379202 0.976581 2.438887 39 H 6.457619 4.491152 4.495443 2.324309 3.846035 40 H 6.933702 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843714 3.436308 6.098980 4.874893 2.130430 43 H 2.445228 6.812812 11.103301 6.168652 6.683602 44 H 7.988060 6.365396 7.067433 4.607547 3.129264 45 H 4.428416 8.666804 12.651805 7.013070 7.895229 46 H 4.905286 7.481555 10.171293 4.051928 6.173059 47 H 6.770905 10.836256 14.517121 8.492516 9.609397 48 H 7.114108 9.936749 12.434215 6.290344 8.272162 6 7 8 9 10 6 N 0.000000 7 N 5.095201 0.000000 8 N 6.966906 2.252643 0.000000 9 N 7.608831 10.738324 12.739457 0.000000 10 C 3.231799 2.969043 4.488287 10.393231 0.000000 11 C 2.494549 4.447272 5.930071 10.046715 1.559945 12 C 3.589150 2.425797 3.605261 10.456616 1.545803 13 C 4.669999 3.409159 4.386773 11.831900 1.533403 14 C 3.018411 5.376605 7.010242 10.085072 2.550135 15 C 1.298477 4.884391 6.488906 8.867918 2.553644 16 C 5.520080 4.296381 4.661406 12.931006 2.574526 17 C 5.495849 3.687968 4.700319 12.223312 2.546930 18 C 1.376571 5.989049 7.757369 6.861708 4.436285 19 C 6.849445 5.215237 5.204190 14.225847 3.864169 20 C 6.830500 4.712964 5.236650 13.574999 3.842029 21 C 6.061171 2.196960 1.323656 12.320787 3.595118 22 C 2.314019 6.459327 7.932031 7.769449 4.804760 23 C 7.391511 5.363714 5.451018 14.495585 4.329254 24 C 2.453373 6.717386 8.618598 5.392281 5.550730 25 C 6.404680 1.322755 1.352588 11.785579 4.116895 26 C 3.743709 7.842140 9.627356 4.830637 6.819133 27 C 2.828655 6.601395 8.684978 4.831126 5.640392 28 C 4.877712 8.717968 10.571832 3.509255 7.924690 29 C 4.213764 7.615892 9.717691 3.509375 6.931860 30 C 5.070245 8.620724 10.617608 2.590961 7.978383 31 C 6.464512 9.759841 11.764050 1.162684 9.297853 32 H 3.327742 4.958997 6.082808 10.933892 2.142228 33 H 2.975698 2.731234 4.161860 9.485946 2.159913 34 H 4.070073 3.300896 3.916529 11.136675 2.193617 35 H 2.788827 5.287870 7.162269 9.302651 2.829140 36 H 4.056946 5.499283 6.959491 11.051010 2.764578 37 H 3.249707 6.381143 7.969544 10.117992 3.498893 38 H 3.790144 1.920710 4.050611 9.743700 1.932024 39 H 5.269194 3.536691 4.938836 11.522500 2.709380 40 H 7.581396 6.052065 5.759781 15.064888 4.726809 41 H 7.572039 5.288365 5.822225 13.983806 4.712078 42 H 6.412326 3.226026 2.152757 12.924716 4.004449 43 H 3.358086 7.318098 8.674030 7.740843 5.823869 44 H 7.107221 2.102387 2.149581 11.951708 4.950637 45 H 4.108536 8.202068 9.821805 5.631443 7.093189 46 H 2.446979 5.922958 8.084814 5.650215 4.884244 47 H 5.844445 9.635604 11.407935 3.492276 8.893210 48 H 4.842406 7.804141 9.969403 3.492705 7.274603 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871115 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812294 4.486720 17 C 3.570816 3.635095 1.396262 3.629049 4.916079 18 C 3.672444 4.451327 5.905975 4.275567 2.218719 19 C 4.435333 4.400232 2.450323 4.831664 5.824795 20 C 4.744701 4.799855 2.441106 4.682153 6.169036 21 C 4.896379 2.530849 3.609927 6.111298 5.431823 22 C 3.910831 4.571913 6.187087 4.757225 2.436296 23 C 5.069691 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581614 7.045898 5.325871 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679885 8.326096 6.620458 4.728341 27 C 5.219295 5.885490 7.081128 5.345118 4.121074 28 C 7.360711 7.820505 9.434413 7.690329 5.975667 29 C 6.581722 7.151288 8.351131 6.619093 5.506201 30 C 7.542749 8.031691 9.450555 7.694301 6.305569 31 C 8.916924 9.357430 10.751293 8.998529 7.715711 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537446 1.091009 2.744144 36 H 2.170591 4.234878 2.691608 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746066 39 H 3.762739 3.868982 2.130447 3.647092 4.943980 40 H 5.144830 5.084999 3.426304 5.605982 6.464844 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920037 6.387462 5.616464 43 H 4.944738 5.449298 7.188719 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979193 45 H 6.356939 6.818397 8.580527 6.945459 4.859429 46 H 4.566112 5.328965 6.253272 4.559613 3.714015 47 H 8.300352 8.701561 10.409958 8.675422 6.872127 48 H 7.044676 7.611751 8.613058 6.933255 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640652 6.814647 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149425 2.424726 0.000000 21 C 3.746555 4.286133 6.827758 4.503037 4.967801 22 C 6.654633 7.289119 1.372965 8.007835 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918060 7.797892 1.469648 9.267847 9.165723 25 C 4.878311 4.314081 7.253576 5.543563 5.039919 26 C 9.117104 9.143453 2.509658 10.483538 10.510188 27 C 8.136406 7.597781 2.481219 9.433187 8.964642 28 C 10.316851 10.141706 3.778426 11.674842 11.520457 29 C 9.457598 8.766780 3.760659 10.737425 10.123231 30 C 10.474946 9.978199 4.270776 11.795612 11.350207 31 C 11.821734 11.197363 5.699034 13.127684 12.559275 32 H 2.736696 3.857050 4.305487 3.967849 4.823861 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789277 4.167405 5.117063 35 H 4.547002 3.839360 4.089924 5.565097 4.988107 36 H 3.345342 3.003216 5.342255 4.126965 3.842810 37 H 4.526213 4.631123 4.294144 5.487935 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842301 2.165450 8.917851 3.400511 1.084124 42 H 3.678392 4.781828 7.101130 4.363313 5.343281 43 H 7.573205 8.328462 2.219827 8.915733 9.582052 44 H 5.764072 4.861776 7.957794 6.324348 5.492401 45 H 9.227923 9.524069 2.744105 10.599321 10.867122 46 H 7.388445 6.654085 2.669063 8.637357 8.005642 47 H 11.240180 11.164338 4.653813 12.608164 12.542957 48 H 9.807948 8.861085 4.628224 11.031360 10.182045 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040134 8.845216 0.000000 24 C 7.831975 2.536957 9.801344 0.000000 25 C 2.089372 7.653751 5.590004 7.959538 0.000000 26 C 8.831389 3.022846 11.093197 1.402964 9.029195 27 C 8.055416 3.775693 9.774207 1.402382 7.837892 28 C 9.883849 4.406271 12.200370 2.424425 9.869650 29 C 9.194338 4.956927 11.009057 2.425332 8.787817 30 C 10.053250 5.215040 12.167418 2.801321 9.763669 31 C 11.286019 6.619655 13.438934 4.229597 10.848354 32 H 4.932050 4.210176 4.841781 5.685541 6.023789 33 H 3.200709 3.813811 6.125282 4.665779 3.870578 34 H 2.644134 4.597203 5.107105 6.059908 4.134403 35 H 6.395686 4.867238 5.722388 4.890381 6.516176 36 H 6.130327 5.780777 4.311365 6.390266 6.561047 37 H 6.992461 4.639009 5.928879 5.348556 7.579847 38 H 3.676106 5.656092 5.115236 5.628946 3.138568 39 H 4.673281 7.271871 3.372147 7.420728 4.257626 40 H 5.014877 8.509369 2.162193 9.983309 6.292921 41 H 5.752461 9.428396 2.144692 9.837582 5.504518 42 H 1.081204 6.933272 5.138534 8.219881 3.149161 43 H 7.602228 1.080621 9.816623 2.946992 8.460009 44 H 3.135160 8.472840 6.176517 8.523597 1.081474 45 H 8.938733 2.724625 11.328466 2.165072 9.361461 46 H 7.495528 4.041941 8.879640 2.146511 7.179530 47 H 10.709699 5.065160 13.184782 3.407462 10.753454 48 H 9.557947 5.899373 11.170669 3.408667 8.934319 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074162 7.516192 8.389080 33 H 5.701895 5.033361 6.817929 6.267619 7.067082 34 H 7.053725 6.561780 8.284163 7.868341 8.649509 35 H 6.246460 4.652217 7.182036 5.841647 7.013045 36 H 7.700586 6.336358 8.755497 7.577672 8.706243 37 H 6.539012 5.498980 7.627060 6.752612 7.724381 38 H 6.922304 5.333529 7.787597 6.409685 7.568145 39 H 8.795606 7.042537 9.686064 8.119190 9.389368 40 H 11.140727 10.255911 12.380706 11.587587 12.590592 41 H 11.208397 9.504662 12.145442 10.585479 11.866431 42 H 9.152810 8.599580 10.284892 9.794180 10.582158 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590798 8.255388 10.319930 9.086140 10.091730 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387777 3.255223 0.000000 34 H 10.014054 2.600319 1.779291 0.000000 35 H 8.253190 3.058780 4.263555 4.742530 0.000000 36 H 9.983766 2.497023 4.715380 4.521860 1.776177 37 H 9.030412 2.473890 4.856456 4.871168 1.774211 38 H 8.739442 4.031682 2.596254 3.461022 3.486427 39 H 10.539911 4.317405 4.524857 4.582934 3.537709 40 H 13.949316 4.492494 6.144177 4.647854 6.435109 41 H 13.012462 5.803943 6.595761 6.117198 5.550277 42 H 11.860718 4.892949 3.583638 2.543196 6.828777 43 H 6.630068 5.142331 4.653317 5.377855 5.923693 44 H 11.080776 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841123 5.852256 7.031732 6.730751 46 H 4.595074 5.568998 4.604037 6.095438 3.760347 47 H 2.674790 8.952424 7.677666 9.100742 8.212677 48 H 2.674674 8.044442 6.794709 8.420477 6.039865 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983580 4.817239 0.000000 39 H 3.164102 4.705043 2.406570 0.000000 40 H 4.929324 6.131864 6.047395 4.950192 0.000000 41 H 4.515276 6.282800 4.761515 2.498849 4.299288 42 H 6.394254 7.166106 4.506687 5.344250 4.655055 43 H 6.816026 5.599305 6.650627 8.332467 9.349285 44 H 7.244552 8.325997 3.662062 4.639130 7.108608 45 H 8.028963 6.785752 7.414455 9.288281 11.167959 46 H 5.482103 4.845288 4.479026 6.044113 9.511440 47 H 9.751564 8.559777 8.797378 10.735292 13.276258 48 H 7.808038 7.138947 6.533433 8.108693 11.938675 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473607 7.597081 0.000000 44 H 5.766180 4.166474 9.281395 0.000000 45 H 11.638138 9.138488 2.245584 10.004346 0.000000 46 H 8.497670 8.099005 4.796306 7.573964 4.297090 47 H 13.190339 11.064187 4.696869 11.209098 2.451696 48 H 10.539251 10.243536 6.345035 9.119232 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635842327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1443 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2709 1523. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000490 -0.000002917 -0.000001929 2 9 0.000000310 -0.000002226 -0.000000707 3 9 -0.000000050 0.000001202 -0.000000204 4 8 -0.000000216 0.000001371 0.000000538 5 7 0.000000155 -0.000001001 0.000002436 6 7 0.000000200 -0.000000116 -0.000001288 7 7 -0.000000367 0.000000272 0.000003612 8 7 -0.000000227 -0.000000910 0.000004765 9 7 -0.000000259 0.000002479 0.000000002 10 6 0.000000087 0.000000090 0.000000063 11 6 0.000000111 -0.000000371 -0.000001602 12 6 0.000000017 -0.000001223 0.000001256 13 6 0.000000043 0.000000331 0.000000021 14 6 0.000000034 0.000000980 -0.000002655 15 6 0.000000136 -0.000001012 -0.000001478 16 6 0.000000048 -0.000000846 -0.000000303 17 6 -0.000000322 0.000001789 0.000000159 18 6 0.000000242 -0.000001082 -0.000001218 19 6 0.000000043 -0.000000540 -0.000000541 20 6 -0.000000266 0.000002077 0.000000281 21 6 0.000000038 -0.000001883 0.000003602 22 6 0.000000377 -0.000002571 -0.000001790 23 6 -0.000000105 0.000000925 -0.000000200 24 6 0.000000075 -0.000000343 -0.000001042 25 6 -0.000000164 -0.000000016 0.000004774 26 6 0.000000145 -0.000001159 -0.000001167 27 6 -0.000000122 0.000001215 -0.000000644 28 6 0.000000091 -0.000000462 -0.000000799 29 6 -0.000000246 0.000001963 -0.000000456 30 6 -0.000000103 0.000001132 -0.000000502 31 6 -0.000000158 0.000001857 -0.000000238 32 1 0.000000233 -0.000001292 -0.000001980 33 1 0.000000078 -0.000001429 0.000001328 34 1 0.000000219 -0.000002406 0.000000830 35 1 -0.000000084 0.000001949 -0.000002267 36 1 -0.000000030 0.000001443 -0.000002713 37 1 0.000000138 0.000000679 -0.000003811 38 1 -0.000000255 0.000001381 0.000001690 39 1 -0.000000325 0.000002684 0.000000599 40 1 0.000000223 -0.000001460 -0.000000790 41 1 -0.000000379 0.000003222 0.000000506 42 1 0.000000107 -0.000002942 0.000003257 43 1 0.000000459 -0.000003484 -0.000001890 44 1 -0.000000452 0.000001033 0.000005646 45 1 0.000000362 -0.000002353 -0.000001452 46 1 -0.000000170 0.000001876 -0.000000616 47 1 0.000000187 -0.000001082 -0.000000948 48 1 -0.000000346 0.000003175 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000034 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.18D-11 DEPred=-4.30D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.19852877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406003D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19147 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14386 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 -0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 -0.00000 -0.00000 -2.81115 D6 -0.73110 0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39008 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98434 0.00000 0.00000 0.00001 0.00001 -0.98433 D11 1.10211 0.00000 0.00000 0.00001 0.00001 1.10212 D12 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02479 0.00000 0.00000 0.00001 0.00001 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92489 0.00000 0.00000 0.00001 0.00001 -0.92488 D31 1.24384 0.00000 0.00000 0.00001 0.00001 1.24385 D32 -2.99117 0.00000 0.00000 0.00001 0.00001 -2.99116 D33 -2.99539 0.00000 0.00000 0.00001 0.00001 -2.99539 D34 -0.82667 0.00000 0.00000 0.00001 0.00001 -0.82666 D35 1.22151 0.00000 0.00000 0.00001 0.00001 1.22151 D36 1.17174 0.00000 0.00000 0.00001 0.00001 1.17175 D37 -2.94272 0.00000 0.00000 0.00001 0.00001 -2.94271 D38 -0.89455 0.00000 0.00000 0.00001 0.00001 -0.89454 D39 1.16641 -0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 -0.00000 -0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00000 0.00002 0.00002 1.91647 D64 -1.25246 0.00000 0.00000 0.00002 0.00002 -1.25244 D65 -2.18635 0.00000 0.00000 0.00002 0.00002 -2.18632 D66 0.92793 0.00000 0.00000 0.00002 0.00002 0.92795 D67 -0.12142 0.00000 0.00000 0.00002 0.00002 -0.12140 D68 2.99285 0.00000 0.00000 0.00002 0.00002 2.99287 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12421 -0.00000 0.00000 -0.00001 -0.00001 -3.12422 D90 0.01756 -0.00000 0.00000 -0.00001 -0.00001 0.01756 D91 0.01577 -0.00000 0.00000 -0.00000 -0.00000 0.01576 D92 -3.12565 0.00000 0.00000 -0.00000 -0.00000 -3.12565 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.982757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699225 2.560505 2 9 0 -3.564196 -1.141122 1.726126 3 9 0 -6.997834 -1.095847 -1.446803 4 8 0 -0.865138 0.299087 -1.248634 5 7 0 -2.138667 2.031013 0.744886 6 7 0 1.551827 -1.018688 0.226078 7 7 0 -1.836893 2.740387 -0.362849 8 7 0 -3.519329 3.728127 0.763286 9 7 0 8.662020 0.908825 -1.677645 10 6 0 -1.555349 -0.206462 -0.134786 11 6 0 -0.883258 -1.559382 0.254226 12 6 0 -1.436210 0.798076 1.034066 13 6 0 -3.029949 -0.451158 -0.476842 14 6 0 -0.800266 -2.502921 -0.946771 15 6 0 0.480485 -1.380408 0.864378 16 6 0 -3.962136 -0.902160 0.458148 17 6 0 -3.507683 -0.230953 -1.770221 18 6 0 2.651604 -0.963637 1.052157 19 6 0 -5.296489 -1.126402 0.164197 20 6 0 -4.838478 -0.441996 -2.116396 21 6 0 -3.143222 2.630375 1.400112 22 6 0 2.402604 -1.301841 2.359311 23 6 0 -5.711757 -0.886713 -1.136774 24 6 0 3.948687 -0.565170 0.487655 25 6 0 -2.694743 3.745796 -0.308740 26 6 0 5.110002 -0.509830 1.272888 27 6 0 4.036713 -0.229517 -0.871118 28 6 0 6.322516 -0.131798 0.722083 29 6 0 5.244353 0.150002 -1.433807 30 6 0 6.396687 0.200999 -0.638257 31 6 0 7.645455 0.591218 -1.211217 32 1 0 -1.524018 -2.012520 1.016871 33 1 0 -0.379392 1.029937 1.189474 34 1 0 -1.852689 0.390284 1.955056 35 1 0 -0.145850 -2.084474 -1.712893 36 1 0 -1.791235 -2.664038 -1.378801 37 1 0 -0.399254 -3.470738 -0.634986 38 1 0 -1.068408 1.252687 -1.303754 39 1 0 -2.801793 0.108803 -2.519682 40 1 0 -5.983363 -1.475448 0.925919 41 1 0 -5.196859 -0.267910 -3.124653 42 1 0 -3.555695 2.243209 2.321508 43 1 0 3.085089 -1.341542 3.196198 44 1 0 -2.716494 4.514506 -1.069134 45 1 0 5.073554 -0.764669 2.326788 46 1 0 3.139896 -0.270801 -1.478741 47 1 0 7.214244 -0.092810 1.338423 48 1 0 5.301322 0.407666 -2.486061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595138 4.267119 6.292462 0.000000 5 N 5.055928 3.613502 6.179989 2.931819 0.000000 6 N 2.560020 5.332806 8.712129 3.122983 4.815556 7 N 5.912217 4.734290 6.521270 2.772881 1.349577 8 N 7.136067 4.963734 6.344701 4.780258 2.187867 9 N 9.345860 12.855672 15.789333 9.556284 11.125773 10 C 3.848772 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653934 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906574 14 C 3.918408 4.078993 6.374930 2.818968 5.020914 15 C 1.746932 4.142380 7.832484 3.015995 4.302561 16 C 5.222129 1.350269 3.589125 3.734635 3.465654 17 C 6.248918 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254750 9.968647 4.388118 5.657653 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646686 21 C 5.937876 3.808896 6.070230 4.200051 1.340778 22 C 1.710429 6.002454 10.143824 5.124292 5.859814 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636029 11.128794 5.189850 6.622855 25 C 7.053741 5.364568 6.576724 4.013808 2.088021 26 C 4.698072 8.708941 12.423358 6.535649 7.699213 27 C 4.973002 8.083966 11.083463 4.944702 6.771763 28 C 6.072588 9.988689 13.530159 7.465371 8.733264 29 C 6.289889 9.446836 12.305424 6.114115 7.924260 30 C 6.761257 10.325250 13.481423 7.288092 8.838230 31 C 8.185532 11.716879 14.742036 8.515687 10.081091 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256726 3.891589 7.434560 2.591227 2.072404 34 H 3.393051 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939823 6.928050 2.532642 5.191265 36 H 4.786743 3.886287 5.438062 3.107203 5.164713 37 H 3.830527 4.584629 7.059774 3.847752 5.932864 38 H 5.192033 4.597766 6.379199 0.976581 2.438888 39 H 6.457626 4.491152 4.495443 2.324308 3.846041 40 H 6.933694 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754445 5.441592 42 H 5.843727 3.436313 6.098999 4.874897 2.130430 43 H 2.445228 6.812802 11.103295 6.168669 6.683613 44 H 7.988087 6.365390 7.067430 4.607547 3.129264 45 H 4.428416 8.666789 12.651801 7.013078 7.895212 46 H 4.905286 7.481543 10.171298 4.051916 6.173014 47 H 6.770905 10.836237 14.517119 8.492518 9.609363 48 H 7.114108 9.936733 12.434221 6.290329 8.272104 6 7 8 9 10 6 N 0.000000 7 N 5.095184 0.000000 8 N 6.966884 2.252643 0.000000 9 N 7.608831 10.738272 12.739383 0.000000 10 C 3.231792 2.969041 4.488290 10.393215 0.000000 11 C 2.494550 4.447271 5.930073 10.046716 1.559945 12 C 3.589128 2.425797 3.605261 10.456572 1.545803 13 C 4.669996 3.409155 4.386779 11.831891 1.533403 14 C 3.018421 5.376601 7.010247 10.085091 2.550136 15 C 1.298477 4.884392 6.488904 8.867919 2.553645 16 C 5.520074 4.296376 4.661410 12.930994 2.574527 17 C 5.495850 3.687967 4.700331 12.223311 2.546930 18 C 1.376571 5.989043 7.757352 6.861708 4.436282 19 C 6.849442 5.215231 5.204196 14.225839 3.864169 20 C 6.830502 4.712961 5.236664 13.575002 3.842030 21 C 6.061147 2.196960 1.323656 12.320717 3.595122 22 C 2.314018 6.459342 7.932034 7.769449 4.804765 23 C 7.391511 5.363710 5.451029 14.495584 4.329254 24 C 2.453373 6.717366 8.618564 5.392281 5.550722 25 C 6.404662 1.322755 1.352588 11.785515 4.116895 26 C 3.743709 7.842123 9.627322 4.830638 6.819126 27 C 2.828654 6.601357 8.684929 4.831126 5.640379 28 C 4.877712 8.717941 10.571785 3.509255 7.924681 29 C 4.213764 7.615845 9.717630 3.509376 6.931845 30 C 5.070245 8.620684 10.617548 2.590961 7.978370 31 C 6.464512 9.759794 11.763981 1.162684 9.297838 32 H 3.327744 4.958996 6.082812 10.933894 2.142228 33 H 2.975669 2.731237 4.161859 9.485894 2.159913 34 H 4.070049 3.300896 3.916529 11.136630 2.193617 35 H 2.788837 5.287866 7.162273 9.302669 2.829140 36 H 4.056954 5.499278 6.959498 11.051028 2.764578 37 H 3.249723 6.381140 7.969548 10.118024 3.498893 38 H 3.790140 1.920709 4.050614 9.743678 1.932024 39 H 5.269197 3.536692 4.938850 11.522503 2.709380 40 H 7.581391 6.052058 5.759784 15.064878 4.726809 41 H 7.572043 5.288363 5.822241 13.983815 4.712078 42 H 6.412299 3.226026 2.152757 12.924642 4.004455 43 H 3.358086 7.318119 8.674038 7.740843 5.823876 44 H 7.107205 2.102387 2.149581 11.951644 4.950636 45 H 4.108536 8.202063 9.821781 5.631443 7.093187 46 H 2.446979 5.922913 8.084763 5.650215 4.884228 47 H 5.844445 9.635581 11.407889 3.492276 8.893202 48 H 4.842405 7.804084 9.969333 3.492706 7.274585 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635097 1.396263 3.629051 4.916080 18 C 3.672445 4.451312 5.905973 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831674 5.824792 20 C 4.744699 4.799856 2.441106 4.682157 6.169036 21 C 4.896382 2.530849 3.609935 6.111303 5.431818 22 C 3.910830 4.571916 6.187088 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526271 24 C 4.938688 5.581588 7.045894 5.325881 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679861 8.326092 6.620466 4.728341 27 C 5.219296 5.885453 7.081122 5.345134 4.121074 28 C 7.360711 7.820476 9.434407 7.690340 5.975667 29 C 6.581722 7.151247 8.351123 6.619111 5.506201 30 C 7.542749 8.031653 9.450547 7.694316 6.305569 31 C 8.916925 9.357389 10.751284 8.998547 7.715711 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125482 35 H 2.165421 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234880 2.691613 1.092990 3.440969 37 H 2.162925 4.699340 4.007922 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746073 39 H 3.762736 3.868984 2.130448 3.647089 4.943983 40 H 5.144831 5.084998 3.426304 5.605993 6.464840 41 H 5.629555 5.707342 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920049 6.387471 5.616457 43 H 4.944737 5.449305 7.188720 5.797325 3.496120 44 H 6.481060 4.458074 5.010676 7.275381 6.979195 45 H 6.356940 6.818382 8.580524 6.945464 4.859429 46 H 4.566113 5.328926 6.253265 4.559631 3.714014 47 H 8.300353 8.701533 10.409952 8.675433 6.872128 48 H 7.044677 7.611705 8.613049 6.933275 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814650 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746561 4.286146 6.827737 4.503045 4.967815 22 C 6.654628 7.289123 1.372965 8.007829 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797894 1.469648 9.267841 9.165725 25 C 4.878309 4.314086 7.253566 5.543561 5.039923 26 C 9.117094 9.143455 2.509658 10.483530 10.510191 27 C 8.136398 7.597782 2.481219 9.433182 8.964646 28 C 10.316840 10.141707 3.778426 11.674834 11.520460 29 C 9.457589 8.766780 3.760659 10.737419 10.123235 30 C 10.474936 9.978200 4.270776 11.795605 11.350211 31 C 11.821723 11.197363 5.699034 13.127677 12.559278 32 H 2.736693 3.857043 4.305487 3.967845 4.823853 33 H 4.135685 4.487297 3.630445 5.466153 5.742718 34 H 2.891524 4.123424 4.789257 4.167405 5.117064 35 H 4.547013 3.839368 4.089929 5.565110 4.988117 36 H 3.345356 3.003215 5.342260 4.126980 3.842813 37 H 4.526220 4.631122 4.294152 5.487943 5.574457 38 H 4.015137 2.892895 4.929594 5.068690 4.212573 39 H 3.352001 1.084161 6.606640 3.866839 2.148046 40 H 2.152400 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917856 3.400511 1.084124 42 H 3.678403 4.781844 7.101104 4.363328 5.343300 43 H 7.573200 8.328467 2.219827 8.915725 9.582054 44 H 5.764068 4.861778 7.957788 6.324344 5.492402 45 H 9.227914 9.524072 2.744105 10.599313 10.867124 46 H 7.388438 6.654085 2.669063 8.637354 8.005646 47 H 11.240169 11.164339 4.653813 12.608154 12.542959 48 H 9.807938 8.861084 4.628225 11.031356 10.182049 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040146 8.845213 0.000000 24 C 7.831938 2.536957 9.801343 0.000000 25 C 2.089372 7.653762 5.590005 7.959512 0.000000 26 C 8.831352 3.022846 11.093195 1.402964 9.029172 27 C 8.055367 3.775693 9.774208 1.402382 7.837849 28 C 9.883801 4.406271 12.200368 2.424425 9.869615 29 C 9.194279 4.956927 11.009058 2.425332 8.787762 30 C 10.053193 5.215040 12.167418 2.801321 9.763619 31 C 11.285954 6.619655 13.438933 4.229598 10.848295 32 H 4.932055 4.210175 4.841775 5.685542 6.023790 33 H 3.200707 3.813818 6.125282 4.665746 3.870579 34 H 2.644134 4.597198 5.107106 6.059878 4.134403 35 H 6.395689 4.867234 5.722401 4.890391 6.516176 36 H 6.130337 5.780774 4.311375 6.390274 6.561046 37 H 6.992465 4.639002 5.928884 5.348573 7.579847 38 H 3.676108 5.656110 5.115233 5.628942 3.138568 39 H 4.673295 7.271880 3.372147 7.420734 4.257633 40 H 5.014882 8.509359 2.162193 9.983301 6.292917 41 H 5.752476 9.428400 2.144692 9.837588 5.504524 42 H 1.081204 6.933263 5.138553 8.219840 3.149161 43 H 7.602230 1.080621 9.816619 2.946992 8.460027 44 H 3.135160 8.472856 6.176515 8.523575 1.081474 45 H 8.938705 2.724626 11.328463 2.165072 9.361449 46 H 7.495478 4.041941 8.879643 2.146510 7.179482 47 H 10.709652 5.065161 13.184779 3.407462 10.753421 48 H 9.557881 5.899373 11.170671 3.408667 8.934253 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516194 8.389081 33 H 5.701867 5.033314 6.817893 6.267568 7.067036 34 H 7.053696 6.561743 8.284128 7.868300 8.649469 35 H 6.246468 4.652233 7.182048 5.841666 7.013060 36 H 7.700594 6.336372 8.755508 7.577688 8.706257 37 H 6.539026 5.499007 7.627081 6.752642 7.724408 38 H 6.922304 5.333513 7.787591 6.409663 7.568129 39 H 8.795612 7.042541 9.686070 8.119193 9.389372 40 H 11.140716 10.255906 12.380695 11.587580 12.590582 41 H 11.208403 9.504670 12.145449 10.585487 11.866439 42 H 9.152767 8.599529 10.284838 9.794119 10.582096 43 H 2.913955 4.322643 4.250371 5.322036 5.296146 44 H 9.590780 8.255347 10.319898 9.086086 10.091683 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387727 3.255227 0.000000 34 H 10.014010 2.600324 1.779291 0.000000 35 H 8.253208 3.058780 4.263546 4.742528 0.000000 36 H 9.983782 2.497023 4.715378 4.521865 1.776177 37 H 9.030442 2.473889 4.856452 4.871169 1.774211 38 H 8.739423 4.031682 2.596256 3.461022 3.486424 39 H 10.539915 4.317398 4.524859 4.582936 3.537713 40 H 13.949306 4.492491 6.144176 4.647854 6.435122 41 H 13.012470 5.803934 6.595763 6.117200 5.550286 42 H 11.860649 4.892956 3.583634 2.543196 6.828783 43 H 6.630068 5.142329 4.653331 5.377854 5.923688 44 H 11.080720 6.955248 4.765036 5.186625 7.111200 45 H 4.579365 6.841123 5.852240 7.031710 6.730756 46 H 4.595074 5.569000 4.603986 6.095400 3.760367 47 H 2.674790 8.952425 7.677634 9.100709 8.212688 48 H 2.674674 8.044445 6.794651 8.420433 6.039886 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164093 4.705039 2.406570 0.000000 40 H 4.929342 6.131874 6.047392 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394269 7.166113 4.506690 5.344266 4.655067 43 H 6.816021 5.599294 6.650649 8.332476 9.349274 44 H 7.244548 8.325996 3.662061 4.639135 7.108602 45 H 8.028967 6.785760 7.414462 9.288289 11.167947 46 H 5.482119 4.845318 4.479002 6.044116 9.511436 47 H 9.751573 8.559796 8.797374 10.735298 13.276245 48 H 7.808057 7.138982 6.533404 8.108694 11.938670 41 42 43 44 45 41 H 0.000000 42 H 6.217701 0.000000 43 H 10.473610 7.597074 0.000000 44 H 5.766183 4.166474 9.281418 0.000000 45 H 11.638143 9.138451 2.245584 10.004339 0.000000 46 H 8.497678 8.098956 4.796305 7.573918 4.297090 47 H 13.190345 11.064133 4.696869 11.209070 2.451696 48 H 10.539260 10.243471 6.345035 9.119165 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760686 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639622468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1270 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3472 3049. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000405 -0.000002882 -0.000001953 2 9 0.000000282 -0.000002232 -0.000000784 3 9 -0.000000196 0.000001170 -0.000000250 4 8 -0.000000120 0.000001356 0.000000588 5 7 -0.000000119 -0.000001048 0.000002886 6 7 0.000000011 -0.000000266 -0.000001273 7 7 -0.000000164 0.000000259 0.000003509 8 7 -0.000000074 -0.000001213 0.000004813 9 7 -0.000000379 0.000002403 0.000000055 10 6 -0.000000116 0.000000016 0.000000102 11 6 0.000000180 -0.000000377 -0.000001519 12 6 0.000000123 -0.000001310 0.000001160 13 6 -0.000000121 0.000000319 -0.000000060 14 6 0.000000033 0.000001057 -0.000002660 15 6 0.000000223 -0.000000955 -0.000001569 16 6 0.000000171 -0.000000772 -0.000000449 17 6 -0.000000134 0.000001784 0.000000426 18 6 0.000000181 -0.000001022 -0.000001426 19 6 0.000000138 -0.000000561 -0.000000435 20 6 -0.000000254 0.000002104 0.000000207 21 6 0.000000029 -0.000001871 0.000003459 22 6 0.000000422 -0.000002545 -0.000001649 23 6 -0.000000081 0.000000907 -0.000000132 24 6 0.000000103 -0.000000308 -0.000001074 25 6 -0.000000409 0.000000317 0.000004759 26 6 0.000000172 -0.000001150 -0.000001143 27 6 -0.000000106 0.000001239 -0.000000654 28 6 0.000000085 -0.000000459 -0.000000790 29 6 -0.000000317 0.000001935 -0.000000445 30 6 -0.000000190 0.000001063 -0.000000441 31 6 0.000000083 0.000001978 -0.000000353 32 1 0.000000284 -0.000001278 -0.000002013 33 1 0.000000100 -0.000001407 0.000001354 34 1 0.000000240 -0.000002365 0.000000767 35 1 -0.000000103 0.000001917 -0.000002262 36 1 -0.000000006 0.000001448 -0.000002708 37 1 0.000000131 0.000000682 -0.000003820 38 1 -0.000000252 0.000001402 0.000001692 39 1 -0.000000358 0.000002692 0.000000615 40 1 0.000000200 -0.000001479 -0.000000804 41 1 -0.000000414 0.000003230 0.000000467 42 1 0.000000173 -0.000002894 0.000003086 43 1 0.000000541 -0.000003491 -0.000001779 44 1 -0.000000419 0.000001031 0.000005642 45 1 0.000000347 -0.000002363 -0.000001425 46 1 -0.000000184 0.000001870 -0.000000630 47 1 0.000000201 -0.000001091 -0.000000946 48 1 -0.000000343 0.000003163 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 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 0.000000039 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= -1.73D-11 DEPred=-4.98D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.95120203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406001D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 -0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81115 0.00000 0.00000 0.00001 0.00001 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00001 0.00001 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12422 0.00000 0.00000 -0.00005 -0.00005 -3.12426 D90 0.01756 -0.00000 0.00000 -0.00005 -0.00005 0.01751 D91 0.01576 -0.00000 0.00000 -0.00006 -0.00006 0.01571 D92 -3.12565 -0.00000 0.00000 -0.00006 -0.00006 -3.12571 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00001 -0.00001 -3.14148 D102 0.00124 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-2.367713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699125 2.560521 2 9 0 -3.564207 -1.141182 1.726096 3 9 0 -6.997809 -1.095879 -1.446873 4 8 0 -0.865134 0.299145 -1.248591 5 7 0 -2.138722 2.031011 0.744941 6 7 0 1.551840 -1.018676 0.226072 7 7 0 -1.836933 2.740416 -0.362771 8 7 0 -3.519417 3.728098 0.763345 9 7 0 8.662068 0.908669 -1.677700 10 6 0 -1.555355 -0.206438 -0.134765 11 6 0 -0.883246 -1.559354 0.254229 12 6 0 -1.436250 0.798080 1.034109 13 6 0 -3.029947 -0.451149 -0.476846 14 6 0 -0.800244 -2.502875 -0.946782 15 6 0 0.480495 -1.380369 0.864381 16 6 0 -3.962137 -0.902192 0.458120 17 6 0 -3.507668 -0.230917 -1.770225 18 6 0 2.651614 -0.963598 1.052154 19 6 0 -5.296482 -1.126449 0.164148 20 6 0 -4.838456 -0.441972 -2.116422 21 6 0 -3.143305 2.630338 1.400155 22 6 0 2.402608 -1.301753 2.359319 23 6 0 -5.711739 -0.886731 -1.136822 24 6 0 3.948703 -0.565165 0.487641 25 6 0 -2.694804 3.745808 -0.308660 26 6 0 5.110003 -0.509746 1.272892 27 6 0 4.036751 -0.229628 -0.871159 28 6 0 6.322525 -0.131754 0.722077 29 6 0 5.244400 0.149849 -1.433858 30 6 0 6.396719 0.200923 -0.638291 31 6 0 7.645495 0.591100 -1.211263 32 1 0 -1.524000 -2.012511 1.016868 33 1 0 -0.379438 1.029955 1.189538 34 1 0 -1.852737 0.390263 1.955084 35 1 0 -0.145834 -2.084409 -1.712898 36 1 0 -1.791211 -2.664000 -1.378812 37 1 0 -0.399218 -3.470692 -0.635011 38 1 0 -1.068414 1.252744 -1.303693 39 1 0 -2.801776 0.108872 -2.519667 40 1 0 -5.983360 -1.475529 0.925851 41 1 0 -5.196828 -0.267863 -3.124678 42 1 0 -3.555794 2.243142 2.321532 43 1 0 3.085090 -1.341431 3.196209 44 1 0 -2.716550 4.514534 -1.069037 45 1 0 5.073535 -0.764488 2.326814 46 1 0 3.139947 -0.270972 -1.478796 47 1 0 7.214241 -0.092704 1.338430 48 1 0 5.301386 0.407421 -2.486134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744717 4.675404 0.000000 4 O 4.595097 4.267119 6.292465 0.000000 5 N 5.055870 3.613513 6.179985 2.931818 0.000000 6 N 2.560021 5.332825 8.712130 3.122987 4.815606 7 N 5.912152 4.734305 6.521279 2.772883 1.349577 8 N 7.136012 4.963746 6.344685 4.780253 2.187867 9 N 9.345860 12.855719 15.789339 9.556318 11.125911 10 C 3.848744 2.893447 5.668601 1.404503 2.473939 11 C 2.830176 3.086877 6.363681 2.390150 3.835067 12 C 3.653882 2.961044 6.377561 2.405375 1.448172 13 C 5.007996 2.369500 4.135282 2.417633 2.906572 14 C 3.918435 4.078968 6.374915 2.818974 5.020913 15 C 1.746932 4.142389 7.832487 3.015980 4.302566 16 C 5.222129 1.350269 3.589125 3.734635 3.465658 17 C 6.248908 3.613314 3.610235 2.745187 3.649163 18 C 2.535307 6.254772 9.968650 4.388104 5.657683 19 C 6.530306 2.332525 2.343253 4.864668 4.503146 20 C 7.395834 4.108229 2.353443 4.133966 4.646677 21 C 5.937826 3.808905 6.070211 4.200046 1.340778 22 C 1.710430 6.002469 10.143831 5.124258 5.859795 23 C 7.489978 3.587887 1.339347 4.990829 4.982038 24 C 3.975775 7.636058 11.128797 5.189851 6.622920 25 C 7.053677 5.364584 6.576725 4.013807 2.088021 26 C 4.698070 8.708962 12.423356 6.535628 7.699232 27 C 4.973003 8.084011 11.083472 4.944748 6.771908 28 C 6.072586 9.988717 13.530158 7.465363 8.733313 29 C 6.289889 9.446885 12.305433 6.114165 7.924419 30 C 6.761256 10.325291 13.481427 7.288115 8.838342 31 C 8.185532 11.716924 14.742041 8.515717 10.081219 32 H 2.767230 2.329091 6.072299 3.303054 4.099011 33 H 3.256653 3.891591 7.434559 2.591228 2.072404 34 H 3.393012 2.308005 6.344579 3.353684 2.058709 35 H 4.383515 4.939802 6.928024 2.532647 5.191267 36 H 4.786766 3.886250 5.438041 3.107218 5.164708 37 H 3.830575 4.584605 7.059763 3.847756 5.932863 38 H 5.191978 4.597770 6.379205 0.976581 2.438886 39 H 6.457610 4.491152 4.495443 2.324311 3.846027 40 H 6.933707 2.569918 2.608267 5.837285 5.206706 41 H 8.351581 5.192123 2.596954 4.754448 5.441580 42 H 5.843689 3.436315 6.098967 4.874891 2.130430 43 H 2.445228 6.812819 11.103304 6.168631 6.683584 44 H 7.988020 6.365408 7.067438 4.607547 3.129264 45 H 4.428413 8.666796 12.651794 7.013033 7.895175 46 H 4.905289 7.481596 10.171312 4.052000 6.173206 47 H 6.770903 10.836260 14.517115 8.492497 9.609386 48 H 7.114109 9.936790 12.434234 6.290405 8.272309 6 7 8 9 10 6 N 0.000000 7 N 5.095223 0.000000 8 N 6.966934 2.252643 0.000000 9 N 7.608833 10.738406 12.739562 0.000000 10 C 3.231810 2.969044 4.488286 10.393259 0.000000 11 C 2.494549 4.447273 5.930071 10.046717 1.559945 12 C 3.589179 2.425797 3.605261 10.456680 1.545803 13 C 4.670006 3.409162 4.386771 11.831921 1.533403 14 C 3.018399 5.376607 7.010239 10.085049 2.550135 15 C 1.298477 4.884388 6.488909 8.867920 2.553643 16 C 5.520087 4.296388 4.661411 12.931028 2.574526 17 C 5.495852 3.687967 4.700309 12.223325 2.546930 18 C 1.376571 5.989056 7.757386 6.861708 4.436288 19 C 6.849450 5.215244 5.204193 14.225864 3.864169 20 C 6.830502 4.712963 5.236640 13.575008 3.842030 21 C 6.061202 2.196960 1.323656 12.320883 3.595116 22 C 2.314019 6.459304 7.932018 7.769448 4.804752 23 C 7.391513 5.363718 5.451014 14.495597 4.329254 24 C 2.453373 6.717414 8.618638 5.392281 5.550741 25 C 6.404704 1.322755 1.352588 11.785676 4.116895 26 C 3.743710 7.842121 9.627348 4.830638 6.819127 27 C 2.828656 6.601499 8.685095 4.831126 5.640431 28 C 4.877713 8.717971 10.571848 3.509255 7.924692 29 C 4.213765 7.616006 9.717821 3.509376 6.931901 30 C 5.070246 8.620787 10.617687 2.590961 7.978406 31 C 6.464514 9.759916 11.764144 1.162684 9.297879 32 H 3.327741 4.958997 6.082808 10.933891 2.142228 33 H 2.975734 2.731233 4.161860 9.486021 2.159914 34 H 4.070103 3.300896 3.916529 11.136740 2.193617 35 H 2.788815 5.287873 7.162268 9.302628 2.829140 36 H 4.056936 5.499285 6.959485 11.050988 2.764578 37 H 3.249688 6.381144 7.969543 10.117949 3.498893 38 H 3.790153 1.920710 4.050610 9.743743 1.932024 39 H 5.269195 3.536686 4.938823 11.522512 2.709381 40 H 7.581401 6.052073 5.759787 15.064907 4.726809 41 H 7.572039 5.288362 5.822211 13.983811 4.712078 42 H 6.412359 3.226026 2.152757 12.924814 4.004447 43 H 3.358087 7.318069 8.674011 7.740841 5.823859 44 H 7.107241 2.102387 2.149581 11.951806 4.950638 45 H 4.108536 8.202000 9.821741 5.631443 7.093164 46 H 2.446981 5.923117 8.084979 5.650215 4.884306 47 H 5.844446 9.635580 11.407920 3.492276 8.893202 48 H 4.842407 7.804303 9.969582 3.492706 7.274659 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526544 0.000000 14 C 1.529558 3.901888 3.066267 0.000000 15 C 1.504697 2.906606 3.871116 2.486086 0.000000 16 C 3.154837 3.098837 1.395199 3.812283 4.486722 17 C 3.570819 3.635092 1.396262 3.629049 4.916079 18 C 3.672444 4.451344 5.905978 4.275563 2.218719 19 C 4.435332 4.400231 2.450323 4.831653 5.824798 20 C 4.744704 4.799852 2.441106 4.682151 6.169037 21 C 4.896379 2.530849 3.609923 6.111295 5.431828 22 C 3.910831 4.571904 6.187084 4.757232 2.436296 23 C 5.069693 5.082453 2.795945 5.174053 6.526274 24 C 4.938687 5.581646 7.045905 5.325860 3.582591 25 C 5.634122 3.475067 4.213675 6.560685 6.142983 26 C 6.169148 6.679883 8.326091 6.620463 4.728341 27 C 5.219296 5.885573 7.081156 5.345081 4.121075 28 C 7.360711 7.820520 9.434413 7.690328 5.975667 29 C 6.581722 7.151374 8.351161 6.619056 5.506202 30 C 7.542749 8.031744 9.450571 7.694281 6.305570 31 C 8.916925 9.357490 10.751312 8.998508 7.715712 32 H 1.094319 2.812013 2.633801 2.149465 2.107334 33 H 2.798777 1.093058 3.463481 4.149919 2.579705 34 H 2.762938 1.089940 2.829855 4.230699 3.125499 35 H 2.165422 4.185686 3.537438 1.091009 2.744145 36 H 2.170591 4.234876 2.691601 1.092990 3.440969 37 H 2.162924 4.699341 4.007916 1.093020 2.718735 38 H 3.220141 2.409843 2.726635 3.782060 3.746058 39 H 3.762743 3.868978 2.130447 3.647098 4.943979 40 H 5.144828 5.085000 3.426304 5.605969 6.464847 41 H 5.629561 5.707337 3.426366 5.391518 7.027251 42 H 5.086770 2.870215 3.920031 6.387458 5.616472 43 H 4.944738 5.449285 7.188715 5.797340 3.496120 44 H 6.481062 4.458074 5.010681 7.275384 6.979190 45 H 6.356939 6.818358 8.580508 6.945481 4.859428 46 H 4.566113 5.329084 6.253316 4.559554 3.714017 47 H 8.300353 8.701557 10.409951 8.675430 6.872127 48 H 7.044677 7.611863 8.613100 6.933204 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640658 6.814646 0.000000 19 C 1.384626 2.782738 7.999206 0.000000 20 C 2.758261 1.391184 8.149424 2.424726 0.000000 21 C 3.746556 4.286122 6.827779 4.503036 4.967790 22 C 6.654636 7.289114 1.372965 8.007839 8.555962 23 C 2.367528 2.385209 8.645414 1.386515 1.385659 24 C 7.918070 7.797894 1.469647 9.267855 9.165723 25 C 4.878318 4.314076 7.253585 5.543570 5.039915 26 C 9.117103 9.143443 2.509658 10.483537 10.510179 27 C 8.136432 7.597801 2.481219 9.433207 8.964657 28 C 10.316856 10.141701 3.778426 11.674846 11.520452 29 C 9.457626 8.766802 3.760660 10.737446 10.123247 30 C 10.474964 9.978208 4.270776 11.795625 11.350213 31 C 11.821755 11.197375 5.699035 13.127700 12.559283 32 H 2.736698 3.857059 4.305486 3.967853 4.823870 33 H 4.135685 4.487295 3.630483 5.466153 5.742716 34 H 2.891523 4.123419 4.789301 4.167403 5.117059 35 H 4.546991 3.839355 4.089920 5.565084 4.988099 36 H 3.345325 3.003218 5.342252 4.126949 3.842809 37 H 4.526203 4.631125 4.294137 5.487925 5.574456 38 H 4.015143 2.892898 4.929583 5.068696 4.212577 39 H 3.352001 1.084161 6.606630 3.866839 2.148046 40 H 2.152401 3.866126 8.651057 1.083443 3.410934 41 H 3.842302 2.165450 8.917848 3.400511 1.084124 42 H 3.678389 4.781815 7.101156 4.363307 5.343266 43 H 7.573208 8.328456 2.219828 8.915737 9.582049 44 H 5.764080 4.861773 7.957799 6.324357 5.492400 45 H 9.227911 9.524047 2.744104 10.599311 10.867104 46 H 7.388483 6.654121 2.669064 8.637386 8.005668 47 H 11.240179 11.164325 4.653813 12.608162 12.542946 48 H 9.807985 8.861119 4.628225 11.031390 10.182070 21 22 23 24 25 21 C 0.000000 22 C 6.865747 0.000000 23 C 5.040126 8.845217 0.000000 24 C 7.832017 2.536957 9.801348 0.000000 25 C 2.089372 7.653730 5.590005 7.959570 0.000000 26 C 8.831388 3.022844 11.093193 1.402964 9.029177 27 C 8.055525 3.775694 9.774222 1.402382 7.838005 28 C 9.883869 4.406269 12.200369 2.424425 9.869656 29 C 9.194458 4.956927 11.009074 2.425332 8.787943 30 C 10.053327 5.215039 12.167427 2.801321 9.763741 31 C 11.286107 6.619654 13.438944 4.229598 10.848440 32 H 4.932049 4.210178 4.841789 5.685540 6.023789 33 H 3.200710 3.813795 6.125281 4.665820 3.870578 34 H 2.644134 4.597204 5.107102 6.059945 4.134403 35 H 6.395684 4.867244 5.722377 4.890369 6.516177 36 H 6.130320 5.780783 4.311355 6.390256 6.561047 37 H 6.992459 4.639023 5.928874 5.348537 7.579847 38 H 3.676103 5.656068 5.115239 5.628955 3.138567 39 H 4.673269 7.271862 3.372147 7.420727 4.257616 40 H 5.014879 8.509376 2.162193 9.983319 6.292930 41 H 5.752447 9.428392 2.144692 9.837580 5.504511 42 H 1.081204 6.933273 5.138522 8.219928 3.149161 43 H 7.602215 1.080621 9.816624 2.946991 8.459982 44 H 3.135160 8.472815 6.176522 8.523625 1.081474 45 H 8.938680 2.724622 11.328453 2.165072 9.361388 46 H 7.495680 4.041943 8.879665 2.146511 7.179697 47 H 10.709693 5.065158 13.184775 3.407462 10.753429 48 H 9.558107 5.899373 11.170693 3.408667 8.934499 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137204 8.074162 7.516189 8.389078 33 H 5.701893 5.033463 6.817947 6.267723 7.067147 34 H 7.053733 6.561858 8.284185 7.868423 8.649565 35 H 6.246465 4.652178 7.182036 5.841609 7.013025 36 H 7.700591 6.336326 8.755496 7.577638 8.706225 37 H 6.539022 5.498916 7.627058 6.752547 7.724346 38 H 6.922282 5.333594 7.787590 6.409753 7.568176 39 H 8.795592 7.042557 9.686055 8.119212 9.389374 40 H 11.140730 10.255932 12.380713 11.587608 12.590607 41 H 11.208385 9.504673 12.145433 10.585490 11.866432 42 H 9.152818 8.599687 10.284920 9.794297 10.582237 43 H 2.913952 4.322644 4.250368 5.322035 5.296144 44 H 9.590774 8.255502 10.319930 9.086269 10.091801 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788922 0.000000 33 H 8.387848 3.255217 0.000000 34 H 10.014115 2.600316 1.779291 0.000000 35 H 8.253169 3.058780 4.263564 4.742533 0.000000 36 H 9.983746 2.497022 4.715382 4.521854 1.776177 37 H 9.030372 2.473890 4.856459 4.871169 1.774211 38 H 8.739481 4.031681 2.596253 3.461021 3.486430 39 H 10.539921 4.317414 4.524856 4.582930 3.537709 40 H 13.949333 4.492496 6.144177 4.647853 6.435094 41 H 13.012465 5.803953 6.595760 6.117193 5.550271 42 H 11.860808 4.892946 3.583639 2.543196 6.828774 43 H 6.630067 5.142333 4.653296 5.377853 5.923701 44 H 11.080864 6.955250 4.765034 5.186626 7.111202 45 H 4.579365 6.841125 5.852209 7.031706 6.730772 46 H 4.595074 5.568994 4.604182 6.095544 3.760281 47 H 2.674790 8.952425 7.677662 9.100747 8.212685 48 H 2.674674 8.044438 6.794842 8.420581 6.039811 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983586 4.817240 0.000000 39 H 3.164113 4.705050 2.406570 0.000000 40 H 4.929304 6.131852 6.047399 4.950192 0.000000 41 H 4.515279 6.282803 4.761516 2.498849 4.299288 42 H 6.394242 7.166102 4.506685 5.344236 4.655052 43 H 6.816034 5.599322 6.650599 8.332456 9.349294 44 H 7.244554 8.325998 3.662061 4.639122 7.108620 45 H 8.028982 6.785792 7.414401 9.288254 11.167954 46 H 5.482053 4.845190 4.479137 6.044151 9.511467 47 H 9.751571 8.559791 8.797352 10.735275 13.276260 48 H 7.807991 7.138858 6.533535 8.108729 11.938703 41 42 43 44 45 41 H 0.000000 42 H 6.217664 0.000000 43 H 10.473602 7.597077 0.000000 44 H 5.766175 4.166474 9.281363 0.000000 45 H 11.638117 9.138446 2.245579 10.004265 0.000000 46 H 8.497692 8.099149 4.796307 7.574136 4.297091 47 H 13.190324 11.064191 4.696865 11.209065 2.451697 48 H 10.539272 10.243689 6.345035 9.119421 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479267 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760698 0.0622953 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2626975956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2841 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000508 -0.000002993 -0.000001944 2 9 0.000000291 -0.000002227 -0.000000664 3 9 -0.000000089 0.000001196 -0.000000228 4 8 -0.000000386 0.000001336 0.000000584 5 7 -0.000000045 -0.000000907 0.000002584 6 7 0.000000094 -0.000000159 -0.000001199 7 7 -0.000000177 0.000000211 0.000003446 8 7 -0.000000279 -0.000001112 0.000004916 9 7 -0.000000167 0.000002528 -0.000000046 10 6 0.000000163 0.000000029 -0.000000016 11 6 0.000000051 -0.000000415 -0.000001538 12 6 0.000000019 -0.000001280 0.000001274 13 6 0.000000001 0.000000354 0.000000105 14 6 0.000000021 0.000000930 -0.000002626 15 6 0.000000196 -0.000000888 -0.000001566 16 6 0.000000138 -0.000000778 -0.000000492 17 6 -0.000000249 0.000001766 0.000000273 18 6 0.000000250 -0.000001099 -0.000001301 19 6 0.000000051 -0.000000551 -0.000000525 20 6 -0.000000214 0.000002100 0.000000228 21 6 0.000000033 -0.000001742 0.000003630 22 6 0.000000273 -0.000002584 -0.000001694 23 6 -0.000000106 0.000000908 -0.000000132 24 6 0.000000081 -0.000000358 -0.000001092 25 6 -0.000000177 0.000000049 0.000004777 26 6 0.000000270 -0.000001134 -0.000001191 27 6 -0.000000130 0.000001212 -0.000000686 28 6 0.000000115 -0.000000458 -0.000000927 29 6 -0.000000016 0.000002017 -0.000000385 30 6 -0.000000078 0.000001185 -0.000000587 31 6 -0.000000490 0.000001715 -0.000000072 32 1 0.000000246 -0.000001301 -0.000002002 33 1 0.000000051 -0.000001397 0.000001302 34 1 0.000000218 -0.000002380 0.000000820 35 1 -0.000000083 0.000001951 -0.000002258 36 1 0.000000005 0.000001431 -0.000002702 37 1 0.000000152 0.000000681 -0.000003822 38 1 -0.000000254 0.000001436 0.000001629 39 1 -0.000000325 0.000002688 0.000000569 40 1 0.000000234 -0.000001452 -0.000000785 41 1 -0.000000384 0.000003222 0.000000496 42 1 0.000000165 -0.000002912 0.000003153 43 1 0.000000456 -0.000003467 -0.000001899 44 1 -0.000000444 0.000001022 0.000005628 45 1 0.000000359 -0.000002354 -0.000001425 46 1 -0.000000152 0.000001896 -0.000000563 47 1 0.000000153 -0.000001087 -0.000000970 48 1 -0.000000349 0.000003172 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001528 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 0.000000048 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= -3.14D-11 DEPred=-2.37D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.91081435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41455 0.58545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 -0.00000 0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.311922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699168 2.560516 2 9 0 -3.564203 -1.141150 1.726111 3 9 0 -6.997819 -1.095868 -1.446842 4 8 0 -0.865135 0.299117 -1.248610 5 7 0 -2.138698 2.031013 0.744914 6 7 0 1.551834 -1.018681 0.226077 7 7 0 -1.836915 2.740403 -0.362809 8 7 0 -3.519380 3.728111 0.763311 9 7 0 8.662045 0.908741 -1.677677 10 6 0 -1.555352 -0.206449 -0.134774 11 6 0 -0.883252 -1.559366 0.254231 12 6 0 -1.436232 0.798080 1.034089 13 6 0 -3.029947 -0.451153 -0.476843 14 6 0 -0.800254 -2.502897 -0.946772 15 6 0 0.480491 -1.380385 0.864382 16 6 0 -3.962136 -0.902176 0.458134 17 6 0 -3.507673 -0.230936 -1.770223 18 6 0 2.651610 -0.963615 1.052157 19 6 0 -5.296485 -1.126427 0.164170 20 6 0 -4.838464 -0.441986 -2.116411 21 6 0 -3.143270 2.630355 1.400130 22 6 0 2.402607 -1.301791 2.359317 23 6 0 -5.711746 -0.886725 -1.136800 24 6 0 3.948696 -0.565168 0.487648 25 6 0 -2.694777 3.745802 -0.308702 26 6 0 5.110007 -0.509802 1.272886 27 6 0 4.036730 -0.229560 -0.871135 28 6 0 6.322525 -0.131792 0.722075 29 6 0 5.244374 0.149936 -1.433831 30 6 0 6.396704 0.200958 -0.638276 31 6 0 7.645476 0.591154 -1.211243 32 1 0 -1.524008 -2.012513 1.016873 33 1 0 -0.379418 1.029950 1.189508 34 1 0 -1.852716 0.390276 1.955071 35 1 0 -0.145841 -2.084441 -1.712892 36 1 0 -1.791222 -2.664020 -1.378801 37 1 0 -0.399233 -3.470713 -0.634993 38 1 0 -1.068410 1.252717 -1.303722 39 1 0 -2.801782 0.108837 -2.519674 40 1 0 -5.983361 -1.475490 0.925882 41 1 0 -5.196840 -0.267890 -3.124668 42 1 0 -3.555753 2.243174 2.321516 43 1 0 3.085091 -1.341479 3.196206 44 1 0 -2.716525 4.514519 -1.069088 45 1 0 5.073552 -0.764604 2.326795 46 1 0 3.139917 -0.270864 -1.478762 47 1 0 7.214250 -0.092783 1.338418 48 1 0 5.301349 0.407564 -2.486093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595116 4.267119 6.292463 0.000000 5 N 5.055899 3.613507 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712129 3.122985 4.815584 7 N 5.912183 4.734297 6.521276 2.772882 1.349577 8 N 7.136040 4.963738 6.344689 4.780255 2.187867 9 N 9.345860 12.855698 15.789334 9.556302 11.125847 10 C 3.848757 2.893448 5.668601 1.404503 2.473939 11 C 2.830175 3.086881 6.363679 2.390151 3.835066 12 C 3.653908 2.961042 6.377563 2.405375 1.448173 13 C 5.008003 2.369500 4.135282 2.417632 2.906573 14 C 3.918422 4.078979 6.374921 2.818972 5.020914 15 C 1.746932 4.142386 7.832485 3.015987 4.302564 16 C 5.222131 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254763 9.968649 4.388111 5.657671 19 C 6.530304 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646681 21 C 5.937852 3.808898 6.070218 4.200047 1.340778 22 C 1.710430 6.002464 10.143829 5.124274 5.859806 23 C 7.489976 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636046 11.128795 5.189851 6.622892 25 C 7.053708 5.364575 6.576724 4.013807 2.088021 26 C 4.698071 8.708957 12.423359 6.535642 7.699235 27 C 4.973003 8.083988 11.083465 4.944721 6.771832 28 C 6.072587 9.988708 13.530159 7.465370 8.733300 29 C 6.289889 9.446860 12.305425 6.114137 7.924338 30 C 6.761257 10.325273 13.481424 7.288103 8.838292 31 C 8.185532 11.716904 14.742037 8.515702 10.081161 32 H 2.767226 2.329095 6.072293 3.303053 4.099013 33 H 3.256689 3.891591 7.434560 2.591227 2.072404 34 H 3.393032 2.308004 6.344583 3.353684 2.058709 35 H 4.383505 4.939811 6.928034 2.532645 5.191266 36 H 4.786754 3.886267 5.438049 3.107212 5.164711 37 H 3.830551 4.584617 7.059768 3.847754 5.932864 38 H 5.192004 4.597768 6.379202 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933703 2.569917 2.608268 5.837284 5.206703 41 H 8.351583 5.192123 2.596954 4.754446 5.441586 42 H 5.843709 3.436310 6.098979 4.874893 2.130430 43 H 2.445228 6.812813 11.103301 6.168649 6.683599 44 H 7.988053 6.365398 7.067434 4.607547 3.129264 45 H 4.428415 8.666800 12.651801 7.013061 7.895212 46 H 4.905287 7.481566 10.171300 4.051949 6.173098 47 H 6.770904 10.836255 14.517119 8.492512 9.609390 48 H 7.114108 9.936760 12.434222 6.290362 8.272199 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966912 2.252643 0.000000 9 N 7.608832 10.738344 12.739481 0.000000 10 C 3.231802 2.969043 4.488287 10.393238 0.000000 11 C 2.494549 4.447272 5.930071 10.046716 1.559945 12 C 3.589156 2.425797 3.605261 10.456630 1.545803 13 C 4.670001 3.409159 4.386772 11.831906 1.533402 14 C 3.018409 5.376605 7.010242 10.085068 2.550135 15 C 1.298477 4.884390 6.488907 8.867919 2.553644 16 C 5.520081 4.296382 4.661408 12.931012 2.574526 17 C 5.495850 3.687968 4.700317 12.223317 2.546930 18 C 1.376571 5.989052 7.757373 6.861708 4.436286 19 C 6.849446 5.215239 5.204191 14.225852 3.864169 20 C 6.830501 4.712963 5.236648 13.575003 3.842029 21 C 6.061177 2.196960 1.323656 12.320808 3.595118 22 C 2.314019 6.459323 7.932029 7.769449 4.804759 23 C 7.391512 5.363715 5.451018 14.495589 4.329254 24 C 2.453373 6.717393 8.618607 5.392281 5.550733 25 C 6.404685 1.322755 1.352588 11.785602 4.116895 26 C 3.743709 7.842134 9.627351 4.830638 6.819131 27 C 2.828655 6.601423 8.685008 4.831126 5.640403 28 C 4.877712 8.717967 10.571833 3.509255 7.924690 29 C 4.213764 7.615922 9.717724 3.509376 6.931871 30 C 5.070245 8.620739 10.617626 2.590961 7.978389 31 C 6.464513 9.759859 11.764071 1.162684 9.297860 32 H 3.327742 4.958996 6.082808 10.933892 2.142228 33 H 2.975705 2.731234 4.161860 9.485963 2.159913 34 H 4.070079 3.300896 3.916529 11.136689 2.193617 35 H 2.788825 5.287870 7.162269 9.302647 2.829140 36 H 4.056944 5.499283 6.959490 11.051006 2.764579 37 H 3.249703 6.381143 7.969544 10.117982 3.498893 38 H 3.790147 1.920710 4.050611 9.743712 1.932024 39 H 5.269195 3.536690 4.938834 11.522505 2.709380 40 H 7.581397 6.052066 5.759783 15.064893 4.726809 41 H 7.572039 5.288364 5.822222 13.983810 4.712078 42 H 6.412332 3.226026 2.152757 12.924738 4.004449 43 H 3.358086 7.318094 8.674027 7.740842 5.823867 44 H 7.107225 2.102387 2.149581 11.951732 4.950637 45 H 4.108536 8.202048 9.821784 5.631443 7.093182 46 H 2.446980 5.923000 8.084857 5.650215 4.884261 47 H 5.844445 9.635596 11.407927 3.492276 8.893207 48 H 4.842406 7.804184 9.969449 3.492706 7.274618 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066271 0.000000 15 C 1.504697 2.906603 3.871116 2.486085 0.000000 16 C 3.154838 3.098837 1.395199 3.812292 4.486720 17 C 3.570816 3.635094 1.396262 3.629049 4.916079 18 C 3.672444 4.451331 5.905976 4.275566 2.218719 19 C 4.435332 4.400232 2.450323 4.831662 5.824795 20 C 4.744701 4.799854 2.441106 4.682153 6.169036 21 C 4.896380 2.530849 3.609927 6.111298 5.431824 22 C 3.910831 4.571912 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174058 6.526272 24 C 4.938687 5.581621 7.045900 5.325869 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679882 8.326095 6.620460 4.728341 27 C 5.219296 5.885511 7.081137 5.345109 4.121074 28 C 7.360711 7.820507 9.434413 7.690330 5.975667 29 C 6.581722 7.151309 8.351140 6.619085 5.506201 30 C 7.542749 8.031703 9.450559 7.694297 6.305570 31 C 8.916925 9.357444 10.751299 8.998525 7.715712 32 H 1.094319 2.812016 2.633797 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579703 34 H 2.762937 1.089940 2.829856 4.230700 3.125491 35 H 2.165422 4.185683 3.537444 1.091009 2.744144 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746065 39 H 3.762740 3.868981 2.130447 3.647093 4.943980 40 H 5.144829 5.084999 3.426304 5.605979 6.464844 41 H 5.629557 5.707340 3.426366 5.391517 7.027251 42 H 5.086771 2.870215 3.920036 6.387462 5.616465 43 H 4.944738 5.449296 7.188718 5.797332 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818384 8.580521 6.945466 4.859429 46 H 4.566113 5.328996 6.253285 4.559598 3.714015 47 H 8.300353 8.701557 10.409956 8.675426 6.872128 48 H 7.044677 7.611779 8.613070 6.933242 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814647 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149425 2.424726 0.000000 21 C 3.746556 4.286131 6.827763 4.503038 4.967799 22 C 6.654634 7.289118 1.372965 8.007836 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797893 1.469648 9.267849 9.165723 25 C 4.878313 4.314080 7.253579 5.543564 5.039918 26 C 9.117103 9.143451 2.509658 10.483537 10.510186 27 C 8.136414 7.597788 2.481219 9.433192 8.964648 28 C 10.316851 10.141705 3.778426 11.674843 11.520456 29 C 9.457606 8.766787 3.760660 10.737431 10.123237 30 C 10.474951 9.978203 4.270776 11.795615 11.350210 31 C 11.821740 11.197367 5.699034 13.127689 12.559279 32 H 2.736696 3.857052 4.305487 3.967849 4.823862 33 H 4.135685 4.487296 3.630468 5.466153 5.742717 34 H 2.891524 4.123422 4.789282 4.167405 5.117062 35 H 4.547000 3.839359 4.089924 5.565095 4.988105 36 H 3.345339 3.003217 5.342255 4.126962 3.842810 37 H 4.526211 4.631123 4.294142 5.487933 5.574456 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606634 3.866839 2.148046 40 H 2.152401 3.866126 8.651051 1.083443 3.410934 41 H 3.842301 2.165449 8.917851 3.400511 1.084124 42 H 3.678392 4.781826 7.101135 4.363313 5.343279 43 H 7.573205 8.328461 2.219827 8.915733 9.582052 44 H 5.764074 4.861775 7.957796 6.324350 5.492400 45 H 9.227919 9.524063 2.744105 10.599317 10.867117 46 H 7.388456 6.654096 2.669064 8.637366 8.005651 47 H 11.240179 11.164335 4.653813 12.608162 12.542955 48 H 9.807958 8.861096 4.628225 11.031369 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040133 8.845216 0.000000 24 C 7.831984 2.536957 9.801345 0.000000 25 C 2.089372 7.653747 5.590004 7.959546 0.000000 26 C 8.831385 3.022845 11.093196 1.402964 9.029188 27 C 8.055443 3.775693 9.774212 1.402382 7.837922 28 C 9.883850 4.406271 12.200370 2.424425 9.869649 29 C 9.194367 4.956927 11.009063 2.425332 8.787849 30 C 10.053267 5.215040 12.167421 2.801321 9.763686 31 C 11.286038 6.619655 13.438938 4.229598 10.848374 32 H 4.932050 4.210176 4.841782 5.685541 6.023789 33 H 3.200709 3.813808 6.125282 4.665788 3.870578 34 H 2.644134 4.597203 5.107104 6.059916 4.134403 35 H 6.395685 4.867239 5.722386 4.890379 6.516176 36 H 6.130327 5.780778 4.311363 6.390264 6.561047 37 H 6.992461 4.639011 5.928878 5.348552 7.579847 38 H 3.676105 5.656088 5.115236 5.628949 3.138567 39 H 4.673279 7.271870 3.372147 7.420729 4.257624 40 H 5.014878 8.509369 2.162193 9.983311 6.292923 41 H 5.752459 9.428395 2.144692 9.837583 5.504517 42 H 1.081204 6.933272 5.138533 8.219891 3.149161 43 H 7.602225 1.080621 9.816623 2.946992 8.460005 44 H 3.135160 8.472836 6.176518 8.523604 1.081474 45 H 8.938715 2.724624 11.328462 2.165072 9.361439 46 H 7.495568 4.041942 8.879648 2.146511 7.179575 47 H 10.709692 5.065160 13.184780 3.407462 10.753444 48 H 9.557988 5.899373 11.170677 3.408667 8.934366 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137206 8.074163 7.516192 8.389080 33 H 5.701892 5.033386 6.817930 6.267644 7.067096 34 H 7.053724 6.561799 8.284165 7.868361 8.649521 35 H 6.246463 4.652208 7.182038 5.841639 7.013041 36 H 7.700588 6.336350 8.755498 7.577664 8.706240 37 H 6.539015 5.498964 7.627061 6.752596 7.724373 38 H 6.922299 5.333548 7.787596 6.409704 7.568154 39 H 8.795603 7.042544 9.686063 8.119198 9.389371 40 H 11.140726 10.255917 12.380707 11.587593 12.590595 41 H 11.208394 9.504667 12.145441 10.585484 11.866433 42 H 9.152808 8.599606 10.284894 9.794208 10.582175 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590790 8.255418 10.319928 9.086173 10.091747 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387793 3.255222 0.000000 34 H 10.014067 2.600319 1.779291 0.000000 35 H 8.253187 3.058780 4.263556 4.742530 0.000000 36 H 9.983762 2.497022 4.715381 4.521859 1.776177 37 H 9.030403 2.473890 4.856456 4.871169 1.774211 38 H 8.739453 4.031682 2.596254 3.461022 3.486427 39 H 10.539916 4.317406 4.524857 4.582933 3.537709 40 H 13.949320 4.492494 6.144177 4.647854 6.435106 41 H 13.012465 5.803944 6.595761 6.117197 5.550275 42 H 11.860737 4.892949 3.583638 2.543196 6.828777 43 H 6.630068 5.142331 4.653314 5.377855 5.923695 44 H 11.080798 6.955248 4.765034 5.186626 7.111201 45 H 4.579365 6.841124 5.852241 7.031722 6.730758 46 H 4.595074 5.568998 4.604074 6.095465 3.760331 47 H 2.674790 8.952424 7.677662 9.100740 8.212681 48 H 2.674674 8.044442 6.794742 8.420503 6.039852 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983581 4.817239 0.000000 39 H 3.164105 4.705044 2.406570 0.000000 40 H 4.929320 6.131862 6.047396 4.950192 0.000000 41 H 4.515277 6.282801 4.761515 2.498849 4.299288 42 H 6.394252 7.166105 4.506687 5.344248 4.655055 43 H 6.816028 5.599307 6.650622 8.332465 9.349286 44 H 7.244552 8.325997 3.662061 4.639128 7.108610 45 H 8.028969 6.785764 7.414441 9.288274 11.167956 46 H 5.482091 4.845262 4.479057 6.044126 9.511448 47 H 9.751567 8.559783 8.797371 10.735288 13.276257 48 H 7.808027 7.138924 6.533462 8.108705 11.938683 41 42 43 44 45 41 H 0.000000 42 H 6.217679 0.000000 43 H 10.473606 7.597080 0.000000 44 H 5.766178 4.166474 9.281390 0.000000 45 H 11.638132 9.138472 2.245582 10.004322 0.000000 46 H 8.497678 8.099043 4.796306 7.574011 4.297090 47 H 13.190336 11.064183 4.696868 11.209087 2.451696 48 H 10.539259 10.243575 6.345035 9.119282 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633000179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2158 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2393 716. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000484 -0.000002904 -0.000001856 2 9 0.000000338 -0.000002244 -0.000000628 3 9 0.000000001 0.000001206 -0.000000191 4 8 -0.000000195 0.000001313 0.000000547 5 7 0.000000032 -0.000000950 0.000002540 6 7 0.000000347 -0.000000108 -0.000001311 7 7 -0.000000281 0.000000387 0.000003475 8 7 -0.000000218 -0.000001080 0.000004900 9 7 -0.000000305 0.000002442 0.000000021 10 6 0.000000108 0.000000081 0.000000074 11 6 0.000000055 -0.000000373 -0.000001678 12 6 0.000000059 -0.000001311 0.000001250 13 6 0.000000110 0.000000356 -0.000000009 14 6 0.000000038 0.000000984 -0.000002670 15 6 0.000000151 -0.000001010 -0.000001456 16 6 -0.000000038 -0.000000857 -0.000000330 17 6 -0.000000369 0.000001803 0.000000104 18 6 0.000000167 -0.000001081 -0.000001276 19 6 0.000000004 -0.000000545 -0.000000591 20 6 -0.000000276 0.000002066 0.000000328 21 6 -0.000000083 -0.000001829 0.000003660 22 6 0.000000380 -0.000002553 -0.000001803 23 6 -0.000000110 0.000000918 -0.000000198 24 6 0.000000100 -0.000000331 -0.000001031 25 6 -0.000000097 -0.000000029 0.000004687 26 6 0.000000065 -0.000001157 -0.000001181 27 6 -0.000000143 0.000001185 -0.000000573 28 6 0.000000064 -0.000000484 -0.000000643 29 6 -0.000000379 0.000001929 -0.000000538 30 6 -0.000000171 0.000001106 -0.000000476 31 6 0.000000071 0.000001944 -0.000000342 32 1 0.000000228 -0.000001293 -0.000001956 33 1 0.000000099 -0.000001419 0.000001333 34 1 0.000000212 -0.000002411 0.000000829 35 1 -0.000000088 0.000001948 -0.000002257 36 1 -0.000000029 0.000001446 -0.000002708 37 1 0.000000138 0.000000684 -0.000003803 38 1 -0.000000270 0.000001428 0.000001706 39 1 -0.000000323 0.000002691 0.000000613 40 1 0.000000239 -0.000001466 -0.000000793 41 1 -0.000000376 0.000003228 0.000000507 42 1 0.000000142 -0.000002921 0.000003173 43 1 0.000000453 -0.000003479 -0.000001888 44 1 -0.000000450 0.000001048 0.000005635 45 1 0.000000369 -0.000002325 -0.000001469 46 1 -0.000000150 0.000001864 -0.000000626 47 1 0.000000219 -0.000001059 -0.000000945 48 1 -0.000000321 0.000003161 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000051 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= 5.50D-11 DEPred=-2.31D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.54296670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39324 0.60676 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 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 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-0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.454905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699180 2.560507 2 9 0 -3.564200 -1.141153 1.726110 3 9 0 -6.997824 -1.095861 -1.446834 4 8 0 -0.865139 0.299120 -1.248615 5 7 0 -2.138695 2.031011 0.744917 6 7 0 1.551834 -1.018681 0.226071 7 7 0 -1.836918 2.740403 -0.362807 8 7 0 -3.519374 3.728111 0.763326 9 7 0 8.662050 0.908741 -1.677667 10 6 0 -1.555353 -0.206449 -0.134778 11 6 0 -0.883252 -1.559367 0.254222 12 6 0 -1.436229 0.798077 1.034087 13 6 0 -3.029949 -0.451152 -0.476844 14 6 0 -0.800255 -2.502895 -0.946785 15 6 0 0.480490 -1.380390 0.864374 16 6 0 -3.962136 -0.902176 0.458135 17 6 0 -3.507678 -0.230932 -1.770222 18 6 0 2.651609 -0.963618 1.052152 19 6 0 -5.296485 -1.126425 0.164174 20 6 0 -4.838471 -0.441980 -2.116407 21 6 0 -3.143261 2.630355 1.400142 22 6 0 2.402605 -1.301802 2.359310 23 6 0 -5.711750 -0.886720 -1.136795 24 6 0 3.948696 -0.565168 0.487647 25 6 0 -2.694778 3.745802 -0.308692 26 6 0 5.109997 -0.509765 1.272896 27 6 0 4.036740 -0.229596 -0.871145 28 6 0 6.322517 -0.131754 0.722088 29 6 0 5.244386 0.149900 -1.433837 30 6 0 6.396706 0.200958 -0.638272 31 6 0 7.645480 0.591155 -1.211236 32 1 0 -1.524009 -2.012517 1.016862 33 1 0 -0.379414 1.029946 1.189503 34 1 0 -1.852710 0.390271 1.955069 35 1 0 -0.145842 -2.084436 -1.712903 36 1 0 -1.791223 -2.664015 -1.378814 37 1 0 -0.399235 -3.470712 -0.635009 38 1 0 -1.068415 1.252719 -1.303725 39 1 0 -2.801788 0.108842 -2.519675 40 1 0 -5.983360 -1.475489 0.925888 41 1 0 -5.196848 -0.267882 -3.124663 42 1 0 -3.555739 2.243172 2.321529 43 1 0 3.085089 -1.341495 3.196199 44 1 0 -2.716530 4.514521 -1.069077 45 1 0 5.073533 -0.764534 2.326812 46 1 0 3.139935 -0.270927 -1.478780 47 1 0 7.214234 -0.092716 1.338440 48 1 0 5.301369 0.407500 -2.486106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595120 4.267119 6.292463 0.000000 5 N 5.055899 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332815 8.712130 3.122988 4.815582 7 N 5.912186 4.734295 6.521272 2.772882 1.349577 8 N 7.136039 4.963738 6.344694 4.780257 2.187867 9 N 9.345860 12.855697 15.789343 9.556309 11.125848 10 C 3.848758 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835067 12 C 3.653908 2.961042 6.377563 2.405376 1.448173 13 C 5.008001 2.369501 4.135282 2.417631 2.906573 14 C 3.918421 4.078983 6.374924 2.818971 5.020914 15 C 1.746932 4.142384 7.832485 3.015990 4.302564 16 C 5.222127 1.350269 3.589125 3.734635 3.465655 17 C 6.248912 3.613314 3.610235 2.745185 3.649168 18 C 2.535307 6.254759 9.968649 4.388115 5.657668 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646682 21 C 5.937849 3.808899 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143826 5.124278 5.859805 23 C 7.489973 3.587887 1.339347 4.990827 4.982039 24 C 3.975775 7.636043 11.128798 5.189856 6.622889 25 C 7.053710 5.364573 6.576722 4.013808 2.088021 26 C 4.698071 8.708946 12.423356 6.535638 7.699210 27 C 4.973003 8.083994 11.083476 4.944739 6.771853 28 C 6.072587 9.988699 13.530159 7.465368 8.733280 29 C 6.289890 9.446866 12.305438 6.114153 7.924357 30 C 6.761257 10.325271 13.481430 7.288110 8.838291 31 C 8.185532 11.716903 14.742044 8.515710 10.081161 32 H 2.767225 2.329096 6.072290 3.303053 4.099013 33 H 3.256692 3.891590 7.434560 2.591227 2.072404 34 H 3.393029 2.308003 6.344583 3.353684 2.058709 35 H 4.383505 4.939814 6.928039 2.532644 5.191266 36 H 4.786753 3.886273 5.438053 3.107210 5.164711 37 H 3.830550 4.584620 7.059770 3.847754 5.932864 38 H 5.192009 4.597767 6.379200 0.976581 2.438887 39 H 6.457618 4.491152 4.495443 2.324308 3.846035 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351581 5.192123 2.596954 4.754446 5.441587 42 H 5.843704 3.436314 6.098988 4.874895 2.130430 43 H 2.445227 6.812807 11.103297 6.168654 6.683599 44 H 7.988055 6.365396 7.067431 4.607547 3.129264 45 H 4.428414 8.666782 12.651792 7.013050 7.895169 46 H 4.905289 7.481580 10.171317 4.051980 6.173142 47 H 6.770903 10.836242 14.517115 8.492506 9.609358 48 H 7.114109 9.936770 12.434240 6.290386 8.272234 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966909 2.252643 0.000000 9 N 7.608833 10.738350 12.739481 0.000000 10 C 3.231802 2.969042 4.488288 10.393242 0.000000 11 C 2.494550 4.447272 5.930072 10.046718 1.559945 12 C 3.589153 2.425797 3.605261 10.456629 1.545803 13 C 4.670002 3.409157 4.386776 11.831911 1.533402 14 C 3.018410 5.376604 7.010244 10.085071 2.550136 15 C 1.298477 4.884392 6.488906 8.867920 2.553644 16 C 5.520081 4.296379 4.661410 12.931015 2.574527 17 C 5.495853 3.687965 4.700322 12.223326 2.546930 18 C 1.376571 5.989052 7.757369 6.861709 4.436286 19 C 6.849447 5.215235 5.204194 14.225856 3.864169 20 C 6.830503 4.712960 5.236654 13.575014 3.842029 21 C 6.061174 2.196960 1.323656 12.320805 3.595120 22 C 2.314018 6.459326 7.932025 7.769449 4.804759 23 C 7.391513 5.363711 5.451022 14.495597 4.329254 24 C 2.453374 6.717395 8.618602 5.392281 5.550733 25 C 6.404685 1.322755 1.352588 11.785607 4.116895 26 C 3.743710 7.842113 9.627320 4.830638 6.819123 27 C 2.828656 6.601451 8.685033 4.831126 5.640414 28 C 4.877713 8.717950 10.571805 3.509255 7.924685 29 C 4.213765 7.615949 9.717747 3.509376 6.931882 30 C 5.070246 8.620744 10.617624 2.590961 7.978392 31 C 6.464514 9.759865 11.764070 1.162684 9.297863 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975700 2.731235 4.161859 9.485959 2.159913 34 H 4.070074 3.300896 3.916529 11.136685 2.193617 35 H 2.788827 5.287869 7.162271 9.302651 2.829140 36 H 4.056946 5.499281 6.959494 11.051010 2.764579 37 H 3.249705 6.381142 7.969546 10.117985 3.498893 38 H 3.790150 1.920710 4.050613 9.743721 1.932024 39 H 5.269198 3.536689 4.938840 11.522517 2.709380 40 H 7.581396 6.052062 5.759784 15.064896 4.726809 41 H 7.572043 5.288361 5.822229 13.983823 4.712078 42 H 6.412327 3.226026 2.152757 12.924730 4.004452 43 H 3.358086 7.318098 8.674025 7.740842 5.823868 44 H 7.107226 2.102387 2.149581 11.951741 4.950637 45 H 4.108536 8.202010 9.821731 5.631443 7.093167 46 H 2.446981 5.923054 8.084908 5.650215 4.884283 47 H 5.844446 9.635567 11.407884 3.492276 8.893197 48 H 4.842407 7.804228 9.969492 3.492706 7.274635 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906602 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451327 5.905976 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831665 5.824794 20 C 4.744701 4.799855 2.441106 4.682154 6.169037 21 C 4.896381 2.530849 3.609931 6.111300 5.431822 22 C 3.910831 4.571909 6.187085 4.757226 2.436296 23 C 5.069691 5.082455 2.795945 5.174061 6.526272 24 C 4.938688 5.581617 7.045901 5.325872 3.582591 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620470 4.728341 27 C 5.219297 5.885525 7.081148 5.345103 4.121075 28 C 7.360712 7.820490 9.434409 7.690339 5.975668 29 C 6.581724 7.151322 8.351151 6.619080 5.506202 30 C 7.542751 8.031700 9.450563 7.694300 6.305570 31 C 8.916927 9.357442 10.751303 8.998528 7.715713 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798776 1.093058 3.463481 4.149915 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125489 35 H 2.165422 4.185682 3.537447 1.091009 2.744145 36 H 2.170591 4.234879 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782056 3.746068 39 H 3.762739 3.868982 2.130448 3.647093 4.943981 40 H 5.144830 5.084999 3.426304 5.605983 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086773 2.870214 3.920042 6.387466 5.616462 43 H 4.944737 5.449295 7.188717 5.797332 3.496120 44 H 6.481061 4.458074 5.010677 7.275383 6.979194 45 H 6.356940 6.818350 8.580508 6.945482 4.859429 46 H 4.566115 5.329028 6.253305 4.559582 3.714017 47 H 8.300354 8.701531 10.409948 8.675439 6.872128 48 H 7.044679 7.611803 8.613088 6.933233 6.137030 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640651 6.814649 0.000000 19 C 1.384626 2.782738 7.999201 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286137 6.827756 4.503042 4.967806 22 C 6.654630 7.289119 1.372965 8.007832 8.555964 23 C 2.367528 2.385208 8.645413 1.386515 1.385659 24 C 7.918062 7.797897 1.469648 9.267849 9.165727 25 C 4.878311 4.314081 7.253578 5.543563 5.039918 26 C 9.117095 9.143448 2.509658 10.483530 10.510184 27 C 8.136422 7.597802 2.481219 9.433201 8.964661 28 C 10.316846 10.141705 3.778426 11.674838 11.520457 29 C 9.457614 8.766802 3.760660 10.737440 10.123252 30 C 10.474953 9.978210 4.270776 11.795618 11.350218 31 C 11.821742 11.197376 5.699035 13.127692 12.559288 32 H 2.736695 3.857049 4.305486 3.967848 4.823859 33 H 4.135685 4.487296 3.630463 5.466153 5.742717 34 H 2.891524 4.123422 4.789276 4.167405 5.117062 35 H 4.547004 3.839362 4.089926 5.565099 4.988109 36 H 3.345344 3.003217 5.342256 4.126968 3.842811 37 H 4.526214 4.631124 4.294144 5.487936 5.574457 38 H 4.015139 2.892895 4.929593 5.068691 4.212573 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651049 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678398 4.781834 7.101126 4.363321 5.343288 43 H 7.573201 8.328461 2.219827 8.915729 9.582051 44 H 5.764071 4.861774 7.957797 6.324347 5.492399 45 H 9.227905 9.524054 2.744105 10.599305 10.867109 46 H 7.388472 6.654118 2.669064 8.637382 8.005671 47 H 11.240169 11.164331 4.653813 12.608154 12.542952 48 H 9.807973 8.861117 4.628225 11.031384 10.182075 21 22 23 24 25 21 C 0.000000 22 C 6.865748 0.000000 23 C 5.040138 8.845213 0.000000 24 C 7.831977 2.536957 9.801347 0.000000 25 C 2.089372 7.653748 5.590003 7.959545 0.000000 26 C 8.831354 3.022844 11.093192 1.402964 9.029163 27 C 8.055463 3.775694 9.774223 1.402382 7.837951 28 C 9.883823 4.406270 12.200368 2.424425 9.869628 29 C 9.194385 4.956927 11.009075 2.425332 8.787877 30 C 10.053262 5.215039 12.167427 2.801321 9.763689 31 C 11.286034 6.619654 13.438945 4.229598 10.848379 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813807 6.125282 4.665782 3.870578 34 H 2.644133 4.597198 5.107105 6.059909 4.134403 35 H 6.395688 4.867240 5.722390 4.890382 6.516177 36 H 6.130331 5.780778 4.311367 6.390266 6.561047 37 H 6.992463 4.639011 5.928880 5.348555 7.579847 38 H 3.676107 5.656093 5.115234 5.628955 3.138568 39 H 4.673285 7.271872 3.372147 7.420735 4.257626 40 H 5.014881 8.509364 2.162193 9.983310 6.292920 41 H 5.752465 9.428396 2.144692 9.837588 5.504518 42 H 1.081204 6.933263 5.138542 8.219881 3.149161 43 H 7.602221 1.080621 9.816620 2.946991 8.460007 44 H 3.135160 8.472838 6.176515 8.523606 1.081474 45 H 8.938664 2.724623 11.328452 2.165072 9.361393 46 H 7.495611 4.041942 8.879666 2.146511 7.179630 47 H 10.709651 5.065159 13.184774 3.407462 10.753408 48 H 9.558023 5.899373 11.170695 3.408667 8.934415 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516192 8.389081 33 H 5.701868 5.033402 6.817910 6.267657 7.067092 34 H 7.053702 6.561809 8.284146 7.868369 8.649516 35 H 6.246474 4.652202 7.182048 5.841635 7.013045 36 H 7.700598 6.336346 8.755507 7.577661 8.706243 37 H 6.539032 5.498951 7.627076 6.752586 7.724376 38 H 6.922291 5.333573 7.787590 6.409727 7.568162 39 H 8.795602 7.042561 9.686065 8.119215 9.389381 40 H 11.140719 10.255924 12.380701 11.587600 12.590597 41 H 11.208394 9.504681 12.145443 10.585500 11.866443 42 H 9.152774 8.599622 10.284864 9.794221 10.582166 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590767 8.255451 10.319908 9.086206 10.091754 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392626 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387789 3.255223 0.000000 34 H 10.014063 2.600320 1.779291 0.000000 35 H 8.253191 3.058780 4.263554 4.742530 0.000000 36 H 9.983766 2.497022 4.715380 4.521861 1.776177 37 H 9.030406 2.473890 4.856455 4.871169 1.774211 38 H 8.739462 4.031682 2.596255 3.461022 3.486427 39 H 10.539927 4.317404 4.524857 4.582934 3.537711 40 H 13.949323 4.492493 6.144177 4.647854 6.435111 41 H 13.012477 5.803941 6.595761 6.117198 5.550279 42 H 11.860729 4.892951 3.583635 2.543196 6.828780 43 H 6.630067 5.142330 4.653315 5.377850 5.923695 44 H 11.080806 6.955248 4.765035 5.186625 7.111201 45 H 4.579365 6.841125 5.852202 7.031687 6.730774 46 H 4.595074 5.568998 4.604109 6.095490 3.760313 47 H 2.674790 8.952426 7.677632 9.100713 8.212695 48 H 2.674674 8.044442 6.794766 8.420521 6.039842 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983579 4.817238 0.000000 39 H 3.164102 4.705044 2.406568 0.000000 40 H 4.929327 6.131865 6.047394 4.950192 0.000000 41 H 4.515277 6.282802 4.761513 2.498849 4.299288 42 H 6.394259 7.166109 4.506689 5.344255 4.655062 43 H 6.816027 5.599306 6.650629 8.332467 9.349280 44 H 7.244551 8.325997 3.662062 4.639129 7.108607 45 H 8.028983 6.785792 7.414421 9.288267 11.167943 46 H 5.482078 4.845234 4.479102 6.044151 9.511462 47 H 9.751579 8.559805 8.797358 10.735287 13.276247 48 H 7.808019 7.138905 6.533496 8.108729 11.938696 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473606 7.597071 0.000000 44 H 5.766177 4.166474 9.281394 0.000000 45 H 11.638126 9.138417 2.245580 10.004278 0.000000 46 H 8.497699 8.099080 4.796307 7.574071 4.297090 47 H 13.190335 11.064138 4.696866 11.209052 2.451696 48 H 10.539282 10.243604 6.345035 9.119337 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760694 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2630932203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2411 915. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3356 3005. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000429 -0.000002911 -0.000002008 2 9 0.000000274 -0.000002211 -0.000000819 3 9 -0.000000212 0.000001178 -0.000000249 4 8 -0.000000119 0.000001361 0.000000583 5 7 -0.000000012 -0.000001103 0.000002777 6 7 -0.000000018 -0.000000216 -0.000001279 7 7 -0.000000295 0.000000257 0.000003603 8 7 -0.000000074 -0.000001070 0.000004725 9 7 -0.000000306 0.000002445 0.000000027 10 6 -0.000000086 0.000000023 0.000000083 11 6 0.000000184 -0.000000352 -0.000001492 12 6 0.000000094 -0.000001273 0.000001188 13 6 -0.000000148 0.000000288 -0.000000026 14 6 0.000000035 0.000001042 -0.000002664 15 6 0.000000200 -0.000000951 -0.000001567 16 6 0.000000204 -0.000000779 -0.000000403 17 6 -0.000000153 0.000001781 0.000000403 18 6 0.000000184 -0.000001052 -0.000001377 19 6 0.000000134 -0.000000549 -0.000000431 20 6 -0.000000251 0.000002101 0.000000190 21 6 0.000000096 -0.000001896 0.000003454 22 6 0.000000420 -0.000002554 -0.000001621 23 6 -0.000000076 0.000000906 -0.000000143 24 6 0.000000093 -0.000000323 -0.000001064 25 6 -0.000000392 0.000000275 0.000004752 26 6 0.000000271 -0.000001156 -0.000001120 27 6 -0.000000096 0.000001253 -0.000000690 28 6 0.000000106 -0.000000425 -0.000000961 29 6 -0.000000147 0.000001974 -0.000000365 30 6 -0.000000089 0.000001110 -0.000000473 31 6 -0.000000248 0.000001856 -0.000000207 32 1 0.000000282 -0.000001274 -0.000002010 33 1 0.000000097 -0.000001416 0.000001352 34 1 0.000000242 -0.000002370 0.000000764 35 1 -0.000000100 0.000001918 -0.000002266 36 1 -0.000000010 0.000001445 -0.000002711 37 1 0.000000135 0.000000678 -0.000003819 38 1 -0.000000249 0.000001379 0.000001697 39 1 -0.000000349 0.000002680 0.000000604 40 1 0.000000195 -0.000001470 -0.000000795 41 1 -0.000000409 0.000003222 0.000000469 42 1 0.000000149 -0.000002915 0.000003166 43 1 0.000000552 -0.000003490 -0.000001788 44 1 -0.000000431 0.000001022 0.000005645 45 1 0.000000331 -0.000002386 -0.000001429 46 1 -0.000000221 0.000001879 -0.000000644 47 1 0.000000163 -0.000001108 -0.000000947 48 1 -0.000000375 0.000003177 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001528 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 0.000000033 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= -3.91D-11 DEPred=-1.45D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.46105126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61450 0.38550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 0.00000 -0.00000 1.89111 A36 1.98260 0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 -0.00000 0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 0.00000 2.12150 A53 2.09520 0.00000 -0.00000 0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 -0.00000 0.00000 1.92677 A55 2.14386 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 -0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 -0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 -0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 -0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 -0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 -0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 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-3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000008 0.000004 NO Predicted change in Energy=-3.831064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699172 2.560512 2 9 0 -3.564202 -1.141154 1.726109 3 9 0 -6.997821 -1.095864 -1.446841 4 8 0 -0.865136 0.299120 -1.248611 5 7 0 -2.138697 2.031012 0.744917 6 7 0 1.551834 -1.018681 0.226073 7 7 0 -1.836916 2.740404 -0.362805 8 7 0 -3.519378 3.728110 0.763320 9 7 0 8.662048 0.908738 -1.677674 10 6 0 -1.555353 -0.206449 -0.134775 11 6 0 -0.883252 -1.559367 0.254227 12 6 0 -1.436232 0.798078 1.034090 13 6 0 -3.029948 -0.451153 -0.476844 14 6 0 -0.800254 -2.502895 -0.946779 15 6 0 0.480491 -1.380387 0.864378 16 6 0 -3.962136 -0.902177 0.458133 17 6 0 -3.507675 -0.230932 -1.770223 18 6 0 2.651609 -0.963616 1.052155 19 6 0 -5.296485 -1.126428 0.164170 20 6 0 -4.838467 -0.441982 -2.116410 21 6 0 -3.143268 2.630354 1.400137 22 6 0 2.402606 -1.301794 2.359314 23 6 0 -5.711747 -0.886722 -1.136799 24 6 0 3.948696 -0.565167 0.487647 25 6 0 -2.694777 3.745802 -0.308695 26 6 0 5.110001 -0.509779 1.272892 27 6 0 4.036736 -0.229583 -0.871142 28 6 0 6.322520 -0.131769 0.722082 29 6 0 5.244381 0.149912 -1.433836 30 6 0 6.396705 0.200957 -0.638275 31 6 0 7.645478 0.591152 -1.211241 32 1 0 -1.524008 -2.012515 1.016868 33 1 0 -0.379417 1.029947 1.189509 34 1 0 -1.852715 0.390272 1.955071 35 1 0 -0.145841 -2.084437 -1.712898 36 1 0 -1.791222 -2.664017 -1.378808 37 1 0 -0.399233 -3.470712 -0.635002 38 1 0 -1.068412 1.252719 -1.303721 39 1 0 -2.801784 0.108842 -2.519674 40 1 0 -5.983361 -1.475492 0.925882 41 1 0 -5.196843 -0.267883 -3.124666 42 1 0 -3.555749 2.243171 2.321523 43 1 0 3.085090 -1.341484 3.196203 44 1 0 -2.716527 4.514522 -1.069079 45 1 0 5.073541 -0.764559 2.326805 46 1 0 3.139927 -0.270904 -1.478774 47 1 0 7.214240 -0.092742 1.338430 48 1 0 5.301360 0.407521 -2.486103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595116 4.267119 6.292463 0.000000 5 N 5.055897 3.613508 6.179987 2.931819 0.000000 6 N 2.560021 5.332817 8.712130 3.122986 4.815583 7 N 5.912183 4.734297 6.521274 2.772882 1.349577 8 N 7.136038 4.963740 6.344691 4.780256 2.187867 9 N 9.345860 12.855698 15.789338 9.556305 11.125850 10 C 3.848757 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086881 6.363680 2.390151 3.835066 12 C 3.653906 2.961042 6.377563 2.405375 1.448173 13 C 5.008002 2.369501 4.135282 2.417632 2.906573 14 C 3.918422 4.078980 6.374922 2.818971 5.020914 15 C 1.746932 4.142385 7.832486 3.015987 4.302564 16 C 5.222129 1.350269 3.589125 3.734635 3.465656 17 C 6.248913 3.613314 3.610235 2.745186 3.649167 18 C 2.535307 6.254762 9.968649 4.388112 5.657669 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395835 4.108229 2.353443 4.133964 4.646681 21 C 5.937849 3.808900 6.070219 4.200048 1.340778 22 C 1.710429 6.002462 10.143828 5.124275 5.859804 23 C 7.489975 3.587887 1.339347 4.990828 4.982039 24 C 3.975775 7.636045 11.128796 5.189852 6.622891 25 C 7.053707 5.364576 6.576724 4.013808 2.088021 26 C 4.698071 8.708952 12.423357 6.535638 7.699221 27 C 4.973003 8.083992 11.083470 4.944730 6.771846 28 C 6.072587 9.988704 13.530158 7.465367 8.733289 29 C 6.289889 9.446864 12.305431 6.114145 7.924351 30 C 6.761257 10.325272 13.481426 7.288106 8.838293 31 C 8.185532 11.716904 14.742040 8.515705 10.081163 32 H 2.767226 2.329095 6.072292 3.303053 4.099013 33 H 3.256687 3.891590 7.434560 2.591227 2.072404 34 H 3.393030 2.308003 6.344582 3.353684 2.058709 35 H 4.383505 4.939812 6.928036 2.532645 5.191266 36 H 4.786755 3.886268 5.438051 3.107212 5.164711 37 H 3.830552 4.584617 7.059769 3.847754 5.932864 38 H 5.192004 4.597768 6.379202 0.976581 2.438887 39 H 6.457617 4.491152 4.495443 2.324309 3.846034 40 H 6.933701 2.569917 2.608268 5.837285 5.206703 41 H 8.351582 5.192123 2.596954 4.754446 5.441585 42 H 5.843706 3.436313 6.098982 4.874894 2.130430 43 H 2.445228 6.812811 11.103300 6.168650 6.683598 44 H 7.988052 6.365399 7.067433 4.607547 3.129264 45 H 4.428414 8.666791 12.651796 7.013052 7.895186 46 H 4.905288 7.481574 10.171308 4.051967 6.173126 47 H 6.770904 10.836248 14.517116 8.492506 9.609372 48 H 7.114109 9.936766 12.434231 6.290375 8.272223 6 7 8 9 10 6 N 0.000000 7 N 5.095206 0.000000 8 N 6.966911 2.252643 0.000000 9 N 7.608832 10.738348 12.739484 0.000000 10 C 3.231802 2.969042 4.488287 10.393240 0.000000 11 C 2.494550 4.447272 5.930072 10.046717 1.559945 12 C 3.589156 2.425797 3.605261 10.456632 1.545803 13 C 4.670001 3.409159 4.386774 11.831909 1.533403 14 C 3.018409 5.376604 7.010243 10.085068 2.550135 15 C 1.298477 4.884390 6.488907 8.867919 2.553644 16 C 5.520081 4.296382 4.661409 12.931013 2.574526 17 C 5.495851 3.687967 4.700319 12.223321 2.546930 18 C 1.376571 5.989051 7.757371 6.861709 4.436286 19 C 6.849447 5.215238 5.204193 14.225854 3.864169 20 C 6.830502 4.712962 5.236650 13.575007 3.842030 21 C 6.061177 2.196960 1.323656 12.320810 3.595119 22 C 2.314019 6.459322 7.932026 7.769449 4.804758 23 C 7.391512 5.363714 5.451020 14.495593 4.329254 24 C 2.453373 6.717393 8.618605 5.392281 5.550733 25 C 6.404685 1.322755 1.352588 11.785606 4.116895 26 C 3.743709 7.842120 9.627333 4.830638 6.819126 27 C 2.828655 6.601440 8.685025 4.831126 5.640410 28 C 4.877712 8.717956 10.571818 3.509255 7.924687 29 C 4.213764 7.615938 9.717740 3.509376 6.931878 30 C 5.070245 8.620742 10.617626 2.590961 7.978391 31 C 6.464513 9.759863 11.764073 1.162684 9.297862 32 H 3.327742 4.958996 6.082809 10.933892 2.142228 33 H 2.975704 2.731235 4.161860 9.485964 2.159913 34 H 4.070078 3.300896 3.916529 11.136690 2.193617 35 H 2.788826 5.287870 7.162270 9.302647 2.829140 36 H 4.056945 5.499283 6.959492 11.051006 2.764578 37 H 3.249703 6.381142 7.969545 10.117981 3.498893 38 H 3.790148 1.920710 4.050612 9.743716 1.932024 39 H 5.269197 3.536689 4.938835 11.522510 2.709380 40 H 7.581397 6.052065 5.759784 15.064895 4.726809 41 H 7.572041 5.288362 5.822224 13.983815 4.712078 42 H 6.412331 3.226026 2.152757 12.924738 4.004450 43 H 3.358086 7.318093 8.674025 7.740842 5.823867 44 H 7.107225 2.102387 2.149581 11.951737 4.950637 45 H 4.108536 8.202023 9.821753 5.631443 7.093172 46 H 2.446980 5.923034 8.084890 5.650215 4.884274 47 H 5.844445 9.635577 11.407902 3.492276 8.893201 48 H 4.842406 7.804212 9.969478 3.492706 7.274628 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066272 0.000000 15 C 1.504697 2.906602 3.871116 2.486085 0.000000 16 C 3.154839 3.098837 1.395199 3.812293 4.486720 17 C 3.570817 3.635094 1.396263 3.629050 4.916079 18 C 3.672445 4.451329 5.905976 4.275567 2.218719 19 C 4.435333 4.400232 2.450324 4.831663 5.824795 20 C 4.744702 4.799854 2.441106 4.682154 6.169037 21 C 4.896380 2.530849 3.609928 6.111299 5.431823 22 C 3.910831 4.571910 6.187086 4.757226 2.436296 23 C 5.069692 5.082455 2.795945 5.174060 6.526272 24 C 4.938687 5.581620 7.045900 5.325870 3.582591 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679871 8.326091 6.620465 4.728341 27 C 5.219296 5.885521 7.081143 5.345103 4.121074 28 C 7.360711 7.820498 9.434410 7.690334 5.975667 29 C 6.581723 7.151319 8.351146 6.619080 5.506201 30 C 7.542750 8.031703 9.450561 7.694297 6.305570 31 C 8.916926 9.357445 10.751301 8.998525 7.715712 32 H 1.094319 2.812016 2.633796 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149916 2.579702 34 H 2.762937 1.089940 2.829856 4.230700 3.125491 35 H 2.165422 4.185682 3.537445 1.091009 2.744145 36 H 2.170591 4.234878 2.691607 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782057 3.746065 39 H 3.762740 3.868981 2.130448 3.647094 4.943980 40 H 5.144829 5.084999 3.426304 5.605980 6.464844 41 H 5.629558 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920039 6.387464 5.616465 43 H 4.944738 5.449294 7.188717 5.797333 3.496120 44 H 6.481061 4.458074 5.010678 7.275383 6.979192 45 H 6.356939 6.818364 8.580513 6.945475 4.859429 46 H 4.566113 5.329018 6.253296 4.559586 3.714016 47 H 8.300353 8.701543 10.409951 8.675433 6.872128 48 H 7.044677 7.611796 8.613080 6.933234 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640653 6.814648 0.000000 19 C 1.384626 2.782738 7.999202 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286133 6.827760 4.503040 4.967801 22 C 6.654632 7.289118 1.372965 8.007835 8.555964 23 C 2.367528 2.385209 8.645413 1.386515 1.385659 24 C 7.918062 7.797894 1.469647 9.267849 9.165725 25 C 4.878313 4.314080 7.253577 5.543565 5.039918 26 C 9.117099 9.143448 2.509658 10.483533 10.510184 27 C 8.136418 7.597794 2.481219 9.433197 8.964654 28 C 10.316848 10.141704 3.778426 11.674840 11.520456 29 C 9.457611 8.766794 3.760660 10.737436 10.123244 30 C 10.474952 9.978206 4.270776 11.795617 11.350213 31 C 11.821741 11.197371 5.699035 13.127690 12.559283 32 H 2.736696 3.857052 4.305486 3.967849 4.823862 33 H 4.135685 4.487296 3.630466 5.466153 5.742717 34 H 2.891524 4.123421 4.789280 4.167404 5.117061 35 H 4.547001 3.839361 4.089925 5.565096 4.988107 36 H 3.345340 3.003218 5.342255 4.126964 3.842811 37 H 4.526212 4.631124 4.294143 5.487934 5.574457 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606635 3.866839 2.148046 40 H 2.152401 3.866126 8.651050 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678395 4.781828 7.101132 4.363316 5.343281 43 H 7.573204 8.328461 2.219827 8.915732 9.582052 44 H 5.764074 4.861775 7.957795 6.324350 5.492400 45 H 9.227911 9.524057 2.744105 10.599310 10.867112 46 H 7.388465 6.654108 2.669064 8.637374 8.005661 47 H 11.240174 11.164331 4.653813 12.608158 12.542952 48 H 9.807966 8.861107 4.628225 11.031377 10.182064 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040135 8.845215 0.000000 24 C 7.831982 2.536957 9.801346 0.000000 25 C 2.089372 7.653746 5.590004 7.959545 0.000000 26 C 8.831368 3.022845 11.093193 1.402964 9.029172 27 C 8.055457 3.775693 9.774217 1.402382 7.837940 28 C 9.883836 4.406270 12.200368 2.424425 9.869636 29 C 9.194381 4.956927 11.009068 2.425332 8.787867 30 C 10.053267 5.215039 12.167424 2.801321 9.763688 31 C 11.286039 6.619654 13.438941 4.229598 10.848378 32 H 4.932051 4.210176 4.841782 5.685541 6.023789 33 H 3.200709 3.813806 6.125282 4.665786 3.870578 34 H 2.644134 4.597201 5.107104 6.059914 4.134403 35 H 6.395686 4.867240 5.722387 4.890379 6.516176 36 H 6.130328 5.780779 4.311365 6.390264 6.561047 37 H 6.992462 4.639012 5.928880 5.348552 7.579847 38 H 3.676106 5.656088 5.115236 5.628950 3.138568 39 H 4.673281 7.271870 3.372147 7.420731 4.257624 40 H 5.014880 8.509368 2.162193 9.983311 6.292923 41 H 5.752460 9.428396 2.144692 9.837585 5.504517 42 H 1.081204 6.933268 5.138536 8.219888 3.149161 43 H 7.602223 1.080621 9.816622 2.946991 8.460004 44 H 3.135160 8.472835 6.176517 8.523604 1.081474 45 H 8.938685 2.724623 11.328456 2.165072 9.361410 46 H 7.495596 4.041942 8.879657 2.146511 7.179609 47 H 10.709670 5.065159 13.184776 3.407462 10.753422 48 H 9.558012 5.899373 11.170686 3.408667 8.934397 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137206 8.074163 7.516191 8.389080 33 H 5.701879 5.033399 6.817920 6.267655 7.067097 34 H 7.053713 6.561808 8.284157 7.868369 8.649521 35 H 6.246469 4.652202 7.182043 5.841634 7.013042 36 H 7.700593 6.336346 8.755503 7.577660 8.706240 37 H 6.539025 5.498954 7.627069 6.752587 7.724373 38 H 6.922292 5.333561 7.787590 6.409717 7.568157 39 H 8.795601 7.042552 9.686062 8.119206 9.389375 40 H 11.140723 10.255921 12.380704 11.587597 12.590596 41 H 11.208393 9.504673 12.145441 10.585491 11.866437 42 H 9.152791 8.599619 10.284880 9.794220 10.582173 43 H 2.913954 4.322643 4.250370 5.322036 5.296144 44 H 9.590774 8.255438 10.319915 9.086193 10.091750 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387794 3.255222 0.000000 34 H 10.014068 2.600319 1.779291 0.000000 35 H 8.253187 3.058780 4.263556 4.742530 0.000000 36 H 9.983763 2.497023 4.715380 4.521859 1.776177 37 H 9.030403 2.473890 4.856456 4.871169 1.774211 38 H 8.739457 4.031682 2.596254 3.461022 3.486427 39 H 10.539920 4.317406 4.524857 4.582933 3.537710 40 H 13.949322 4.492494 6.144177 4.647854 6.435107 41 H 13.012469 5.803944 6.595761 6.117197 5.550277 42 H 11.860737 4.892950 3.583637 2.543196 6.828778 43 H 6.630067 5.142331 4.653313 5.377853 5.923695 44 H 11.080802 6.955249 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852218 7.031703 6.730767 46 H 4.595074 5.568997 4.604099 6.095483 3.760318 47 H 2.674790 8.952425 7.677646 9.100726 8.212689 48 H 2.674674 8.044441 6.794760 8.420517 6.039844 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983581 4.817239 0.000000 39 H 3.164105 4.705045 2.406569 0.000000 40 H 4.929322 6.131863 6.047395 4.950192 0.000000 41 H 4.515278 6.282802 4.761514 2.498849 4.299288 42 H 6.394255 7.166107 4.506688 5.344250 4.655058 43 H 6.816028 5.599308 6.650623 8.332466 9.349284 44 H 7.244552 8.325997 3.662061 4.639128 7.108610 45 H 8.028977 6.785780 7.414426 9.288269 11.167949 46 H 5.482081 4.845242 4.479083 6.044139 9.511455 47 H 9.751574 8.559795 8.797361 10.735285 13.276252 48 H 7.808020 7.138910 6.533482 8.108717 11.938690 41 42 43 44 45 41 H 0.000000 42 H 6.217681 0.000000 43 H 10.473606 7.597076 0.000000 44 H 5.766178 4.166474 9.281389 0.000000 45 H 11.638128 9.138442 2.245581 10.004293 0.000000 46 H 8.497688 8.099068 4.796306 7.574048 4.297090 47 H 13.190333 11.064160 4.696867 11.209064 2.451697 48 H 10.539270 10.243596 6.345035 9.119316 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760693 0.0622956 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2632082633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1470 482. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000448 -0.000002912 -0.000001923 2 9 0.000000297 -0.000002226 -0.000000736 3 9 -0.000000110 0.000001187 -0.000000224 4 8 -0.000000211 0.000001363 0.000000552 5 7 -0.000000013 -0.000000995 0.000002678 6 7 0.000000096 -0.000000166 -0.000001255 7 7 -0.000000229 0.000000256 0.000003459 8 7 -0.000000138 -0.000001110 0.000004838 9 7 -0.000000221 0.000002483 -0.000000014 10 6 0.000000012 0.000000034 0.000000068 11 6 0.000000121 -0.000000377 -0.000001565 12 6 0.000000056 -0.000001291 0.000001222 13 6 -0.000000026 0.000000342 0.000000002 14 6 0.000000034 0.000001004 -0.000002652 15 6 0.000000193 -0.000000998 -0.000001527 16 6 0.000000105 -0.000000808 -0.000000383 17 6 -0.000000235 0.000001776 0.000000283 18 6 0.000000195 -0.000001058 -0.000001315 19 6 0.000000092 -0.000000546 -0.000000495 20 6 -0.000000254 0.000002090 0.000000246 21 6 -0.000000011 -0.000001807 0.000003563 22 6 0.000000378 -0.000002582 -0.000001727 23 6 -0.000000098 0.000000923 -0.000000164 24 6 0.000000088 -0.000000329 -0.000001057 25 6 -0.000000281 0.000000125 0.000004789 26 6 0.000000224 -0.000001137 -0.000001153 27 6 -0.000000075 0.000001246 -0.000000733 28 6 0.000000122 -0.000000411 -0.000000984 29 6 -0.000000087 0.000001966 -0.000000349 30 6 -0.000000023 0.000001150 -0.000000545 31 6 -0.000000451 0.000001774 -0.000000104 32 1 0.000000255 -0.000001287 -0.000001998 33 1 0.000000087 -0.000001405 0.000001334 34 1 0.000000225 -0.000002382 0.000000805 35 1 -0.000000092 0.000001936 -0.000002259 36 1 -0.000000017 0.000001445 -0.000002706 37 1 0.000000136 0.000000679 -0.000003813 38 1 -0.000000254 0.000001407 0.000001674 39 1 -0.000000333 0.000002682 0.000000598 40 1 0.000000213 -0.000001463 -0.000000796 41 1 -0.000000393 0.000003222 0.000000486 42 1 0.000000161 -0.000002907 0.000003150 43 1 0.000000490 -0.000003488 -0.000001843 44 1 -0.000000434 0.000001019 0.000005640 45 1 0.000000352 -0.000002360 -0.000001417 46 1 -0.000000179 0.000001867 -0.000000601 47 1 0.000000152 -0.000001089 -0.000000946 48 1 -0.000000368 0.000003156 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001527 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 0.000000022 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= -2.18D-11 DEPred=-3.83D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.31460447D-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: 0.76985 0.23015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 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3.14048 D116 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000012 0.000004 NO Predicted change in Energy=-1.514665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699195 2.560505 2 9 0 -3.564199 -1.141145 1.726114 3 9 0 -6.997827 -1.095855 -1.446825 4 8 0 -0.865138 0.299110 -1.248620 5 7 0 -2.138686 2.031011 0.744909 6 7 0 1.551832 -1.018683 0.226072 7 7 0 -1.836910 2.740398 -0.362818 8 7 0 -3.519359 3.728116 0.763316 9 7 0 8.662041 0.908766 -1.677660 10 6 0 -1.555352 -0.206453 -0.134780 11 6 0 -0.883254 -1.559372 0.254223 12 6 0 -1.436223 0.798076 1.034081 13 6 0 -3.029949 -0.451154 -0.476844 14 6 0 -0.800258 -2.502902 -0.946782 15 6 0 0.480489 -1.380396 0.864375 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507680 -0.230937 -1.770222 18 6 0 2.651607 -0.963624 1.052153 19 6 0 -5.296487 -1.126418 0.164181 20 6 0 -4.838473 -0.441983 -2.116404 21 6 0 -3.143249 2.630360 1.400135 22 6 0 2.402605 -1.301814 2.359310 23 6 0 -5.711752 -0.886717 -1.136789 24 6 0 3.948693 -0.565169 0.487649 25 6 0 -2.694766 3.745801 -0.308705 26 6 0 5.109997 -0.509778 1.272895 27 6 0 4.036733 -0.229579 -0.871139 28 6 0 6.322515 -0.131761 0.722088 29 6 0 5.244377 0.149925 -1.433830 30 6 0 6.396700 0.200971 -0.638268 31 6 0 7.645472 0.591174 -1.211230 32 1 0 -1.524012 -2.012519 1.016864 33 1 0 -0.379407 1.029942 1.189495 34 1 0 -1.852704 0.390274 1.955065 35 1 0 -0.145844 -2.084447 -1.712901 36 1 0 -1.791227 -2.664022 -1.378812 37 1 0 -0.399241 -3.470720 -0.635004 38 1 0 -1.068413 1.252710 -1.303733 39 1 0 -2.801790 0.108831 -2.519676 40 1 0 -5.983361 -1.475477 0.925896 41 1 0 -5.196852 -0.267888 -3.124660 42 1 0 -3.555725 2.243183 2.321525 43 1 0 3.085089 -1.341511 3.196198 44 1 0 -2.716518 4.514517 -1.069092 45 1 0 5.073537 -0.764563 2.326807 46 1 0 3.139925 -0.270900 -1.478772 47 1 0 7.214234 -0.092733 1.338438 48 1 0 5.301357 0.407538 -2.486095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055907 3.613505 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712130 3.122986 4.815574 7 N 5.912195 4.734293 6.521271 2.772882 1.349577 8 N 7.136047 4.963738 6.344696 4.780257 2.187867 9 N 9.345860 12.855689 15.789340 9.556301 11.125825 10 C 3.848762 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653916 2.961041 6.377563 2.405376 1.448173 13 C 5.008003 2.369501 4.135282 2.417631 2.906574 14 C 3.918417 4.078986 6.374926 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248914 3.613314 3.610235 2.745185 3.649169 18 C 2.535307 6.254756 9.968649 4.388115 5.657663 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937857 3.808899 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143826 5.124282 5.859807 23 C 7.489973 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128797 5.189853 6.622878 25 C 7.053719 5.364572 6.576723 4.013808 2.088021 26 C 4.698071 8.708944 12.423356 6.535639 7.699207 27 C 4.973003 8.083986 11.083473 4.944729 6.771829 28 C 6.072587 9.988695 13.530158 7.465367 8.733271 29 C 6.289890 9.446858 12.305434 6.114143 7.924331 30 C 6.761257 10.325264 13.481428 7.288104 8.838272 31 C 8.185532 11.716895 14.742042 8.515703 10.081139 32 H 2.767224 2.329097 6.072289 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939817 6.928043 2.532644 5.191266 36 H 4.786750 3.886277 5.438056 3.107207 5.164712 37 H 3.830544 4.584622 7.059772 3.847753 5.932864 38 H 5.192015 4.597767 6.379200 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843710 3.436314 6.098992 4.874896 2.130430 43 H 2.445228 6.812806 11.103297 6.168658 6.683603 44 H 7.988065 6.365395 7.067431 4.607548 3.129264 45 H 4.428414 8.666782 12.651794 7.013055 7.895175 46 H 4.905288 7.481570 10.171312 4.051964 6.173110 47 H 6.770904 10.836239 14.517115 8.492507 9.609354 48 H 7.114109 9.936760 12.434235 6.290371 8.272200 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608832 10.738326 12.739450 0.000000 10 C 3.231798 2.969041 4.488289 10.393233 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589145 2.425797 3.605261 10.456612 1.545803 13 C 4.670000 3.409156 4.386777 11.831905 1.533403 14 C 3.018414 5.376603 7.010245 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296378 4.661411 12.931008 2.574527 17 C 5.495852 3.687965 4.700326 12.223321 2.546930 18 C 1.376571 5.989049 7.757363 6.861708 4.436285 19 C 6.849445 5.215234 5.204196 14.225851 3.864169 20 C 6.830503 4.712960 5.236658 13.575010 3.842030 21 C 6.061165 2.196960 1.323656 12.320778 3.595121 22 C 2.314018 6.459330 7.932027 7.769449 4.804760 23 C 7.391512 5.363710 5.451025 14.495593 4.329254 24 C 2.453373 6.717385 8.618589 5.392281 5.550730 25 C 6.404677 1.322755 1.352588 11.785579 4.116895 26 C 3.743710 7.842112 9.627315 4.830638 6.819122 27 C 2.828655 6.601426 8.685005 4.831126 5.640405 28 C 4.877713 8.717943 10.571794 3.509255 7.924682 29 C 4.213765 7.615921 9.717715 3.509376 6.931872 30 C 5.070246 8.620725 10.617600 2.590961 7.978385 31 C 6.464513 9.759843 11.764042 1.162684 9.297855 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975690 2.731236 4.161859 9.485939 2.159913 34 H 4.070066 3.300896 3.916529 11.136668 2.193617 35 H 2.788830 5.287868 7.162272 9.302656 2.829140 36 H 4.056948 5.499280 6.959496 11.051015 2.764578 37 H 3.249711 6.381141 7.969547 10.117997 3.498893 38 H 3.790146 1.920709 4.050613 9.743708 1.932024 39 H 5.269198 3.536690 4.938843 11.522513 2.709380 40 H 7.581395 6.052061 5.759785 15.064890 4.726809 41 H 7.572043 5.288361 5.822233 13.983820 4.712078 42 H 6.412318 3.226026 2.152757 12.924703 4.004453 43 H 3.358086 7.318104 8.674028 7.740842 5.823870 44 H 7.107219 2.102387 2.149581 11.951711 4.950637 45 H 4.108536 8.202018 9.821737 5.631443 7.093170 46 H 2.446980 5.923019 8.084872 5.650215 4.884270 47 H 5.844445 9.635565 11.407878 3.492276 8.893196 48 H 4.842407 7.804191 9.969450 3.492706 7.274622 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905975 4.275569 2.218719 19 C 4.435333 4.400232 2.450323 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431821 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581608 7.045899 5.325875 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679859 8.326088 6.620470 4.728341 27 C 5.219297 5.885506 7.081141 5.345111 4.121075 28 C 7.360712 7.820483 9.434407 7.690340 5.975668 29 C 6.581723 7.151301 8.351144 6.619088 5.506202 30 C 7.542750 8.031686 9.450558 7.694305 6.305570 31 C 8.916926 9.357426 10.751297 8.998534 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616461 43 H 4.944737 5.449297 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818354 8.580511 6.945479 4.859429 46 H 4.566114 5.329003 6.253295 4.559594 3.714016 47 H 8.300353 8.701528 10.409947 8.675439 6.872128 48 H 7.044678 7.611777 8.613078 6.933243 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746560 4.286140 6.827750 4.503043 4.967809 22 C 6.654630 7.289120 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797896 1.469648 9.267846 9.165727 25 C 4.878311 4.314082 7.253573 5.543562 5.039920 26 C 9.117094 9.143449 2.509658 10.483529 10.510185 27 C 8.136416 7.597796 2.481219 9.433196 8.964657 28 C 10.316843 10.141704 3.778426 11.674836 11.520457 29 C 9.457607 8.766796 3.760660 10.737435 10.123247 30 C 10.474947 9.978207 4.270776 11.795614 11.350216 31 C 11.821736 11.197372 5.699034 13.127687 12.559285 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487296 3.630457 5.466153 5.742717 34 H 2.891524 4.123422 4.789270 4.167405 5.117063 35 H 4.547006 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003217 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892895 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606638 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678401 4.781837 7.101118 4.363324 5.343292 43 H 7.573201 8.328463 2.219827 8.915728 9.582052 44 H 5.764071 4.861775 7.957793 6.324346 5.492400 45 H 9.227906 9.524058 2.744105 10.599305 10.867112 46 H 7.388464 6.654111 2.669064 8.637375 8.005666 47 H 11.240168 11.164331 4.653813 12.608153 12.542952 48 H 9.807964 8.861109 4.628225 11.031377 10.182068 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040141 8.845213 0.000000 24 C 7.831965 2.536957 9.801346 0.000000 25 C 2.089372 7.653751 5.590004 7.959534 0.000000 26 C 8.831349 3.022845 11.093192 1.402964 9.029160 27 C 8.055437 3.775694 9.774219 1.402382 7.837924 28 C 9.883812 4.406270 12.200367 2.424425 9.869619 29 C 9.194356 4.956927 11.009070 2.425332 8.787846 30 C 10.053241 5.215039 12.167424 2.801321 9.763667 31 C 11.286009 6.619654 13.438941 4.229598 10.848353 32 H 4.932053 4.210175 4.841779 5.685542 6.023790 33 H 3.200707 3.813810 6.125282 4.665771 3.870579 34 H 2.644133 4.597198 5.107105 6.059900 4.134403 35 H 6.395688 4.867238 5.722394 4.890384 6.516177 36 H 6.130333 5.780777 4.311369 6.390269 6.561047 37 H 6.992464 4.639009 5.928882 5.348561 7.579847 38 H 3.676107 5.656097 5.115234 5.628950 3.138568 39 H 4.673288 7.271874 3.372147 7.420734 4.257628 40 H 5.014882 8.509363 2.162193 9.983307 6.292919 41 H 5.752469 9.428397 2.144692 9.837588 5.504520 42 H 1.081204 6.933262 5.138546 8.219867 3.149161 43 H 7.602223 1.080621 9.816620 2.946991 8.460012 44 H 3.135160 8.472843 6.176515 8.523595 1.081474 45 H 8.938668 2.724624 11.328454 2.165072 9.361401 46 H 7.495578 4.041942 8.879661 2.146511 7.179594 47 H 10.709645 5.065159 13.184774 3.407462 10.753405 48 H 9.557986 5.899373 11.170689 3.408667 8.934373 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701864 5.033378 6.817902 6.267633 7.067075 34 H 7.053698 6.561792 8.284139 7.868351 8.649502 35 H 6.246473 4.652209 7.182049 5.841643 7.013049 36 H 7.700598 6.336352 8.755508 7.577668 8.706247 37 H 6.539033 5.498965 7.627080 6.752601 7.724386 38 H 6.922291 5.333557 7.787588 6.409710 7.568151 39 H 8.795604 7.042556 9.686065 8.119209 9.389378 40 H 11.140717 10.255919 12.380699 11.587595 12.590592 41 H 11.208396 9.504678 12.145444 10.585497 11.866441 42 H 9.152767 8.599597 10.284852 9.794193 10.582144 43 H 2.913953 4.322643 4.250370 5.322036 5.296144 44 H 9.590765 8.255424 10.319900 9.086174 10.091731 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387770 3.255224 0.000000 34 H 10.014047 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742529 0.000000 36 H 9.983770 2.497023 4.715379 4.521862 1.776177 37 H 9.030417 2.473889 4.856454 4.871169 1.774211 38 H 8.739449 4.031682 2.596255 3.461022 3.486426 39 H 10.539923 4.317402 4.524858 4.582934 3.537712 40 H 13.949317 4.492492 6.144177 4.647854 6.435114 41 H 13.012474 5.803940 6.595762 6.117198 5.550282 42 H 11.860704 4.892953 3.583635 2.543196 6.828781 43 H 6.630067 5.142330 4.653319 5.377852 5.923693 44 H 11.080779 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841125 5.852207 7.031689 6.730770 46 H 4.595074 5.568998 4.604079 6.095468 3.760326 47 H 2.674790 8.952426 7.677628 9.100708 8.212694 48 H 2.674674 8.044443 6.794736 8.420498 6.039853 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047393 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394263 7.166110 4.506690 5.344259 4.655065 43 H 6.816025 5.599303 6.650634 8.332470 9.349278 44 H 7.244550 8.325997 3.662061 4.639131 7.108605 45 H 8.028981 6.785787 7.414429 9.288272 11.167943 46 H 5.482087 4.845254 4.479077 6.044142 9.511456 47 H 9.751579 8.559805 8.797359 10.735288 13.276246 48 H 7.808028 7.138925 6.533472 8.108720 11.938689 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473608 7.597071 0.000000 44 H 5.766179 4.166474 9.281401 0.000000 45 H 11.638130 9.138420 2.245581 10.004287 0.000000 46 H 8.497694 8.099049 4.796306 7.574033 4.297090 47 H 13.190336 11.064130 4.696867 11.209049 2.451696 48 H 10.539277 10.243569 6.345035 9.119292 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760692 0.0622957 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2633791266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2297 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000451 -0.000002892 -0.000001863 2 9 0.000000296 -0.000002234 -0.000000747 3 9 -0.000000088 0.000001187 -0.000000221 4 8 -0.000000141 0.000001345 0.000000564 5 7 0.000000048 -0.000001069 0.000002678 6 7 0.000000236 -0.000000181 -0.000001306 7 7 -0.000000228 0.000000366 0.000003456 8 7 -0.000000087 -0.000001133 0.000004745 9 7 -0.000000203 0.000002470 -0.000000026 10 6 0.000000012 0.000000087 0.000000010 11 6 0.000000125 -0.000000401 -0.000001611 12 6 0.000000082 -0.000001285 0.000001188 13 6 0.000000019 0.000000338 0.000000016 14 6 0.000000029 0.000001018 -0.000002659 15 6 0.000000201 -0.000000977 -0.000001508 16 6 0.000000048 -0.000000847 -0.000000273 17 6 -0.000000302 0.000001800 0.000000180 18 6 0.000000118 -0.000001071 -0.000001323 19 6 0.000000074 -0.000000548 -0.000000531 20 6 -0.000000288 0.000002077 0.000000282 21 6 -0.000000111 -0.000001771 0.000003553 22 6 0.000000410 -0.000002537 -0.000001753 23 6 -0.000000066 0.000000924 -0.000000191 24 6 0.000000054 -0.000000333 -0.000001033 25 6 -0.000000311 0.000000132 0.000004831 26 6 0.000000226 -0.000001149 -0.000001123 27 6 -0.000000080 0.000001259 -0.000000715 28 6 0.000000122 -0.000000393 -0.000001066 29 6 -0.000000042 0.000001966 -0.000000309 30 6 0.000000039 0.000001149 -0.000000570 31 6 -0.000000557 0.000001760 -0.000000053 32 1 0.000000232 -0.000001291 -0.000001971 33 1 0.000000123 -0.000001419 0.000001343 34 1 0.000000203 -0.000002413 0.000000842 35 1 -0.000000087 0.000001943 -0.000002265 36 1 -0.000000030 0.000001448 -0.000002709 37 1 0.000000135 0.000000685 -0.000003806 38 1 -0.000000270 0.000001397 0.000001716 39 1 -0.000000328 0.000002696 0.000000614 40 1 0.000000220 -0.000001472 -0.000000797 41 1 -0.000000383 0.000003226 0.000000505 42 1 0.000000141 -0.000002937 0.000003170 43 1 0.000000487 -0.000003482 -0.000001837 44 1 -0.000000424 0.000001014 0.000005656 45 1 0.000000338 -0.000002370 -0.000001427 46 1 -0.000000202 0.000001876 -0.000000623 47 1 0.000000149 -0.000001111 -0.000000931 48 1 -0.000000391 0.000003155 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000038 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 2.96D-11 DEPred=-1.51D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.91426383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 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2.08243 A40 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 -0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10557 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00001 -0.98434 D11 1.10212 -0.00000 0.00000 -0.00001 -0.00001 1.10211 D12 -3.12184 -0.00000 0.00000 -0.00001 -0.00001 -3.12184 D13 2.11272 -0.00000 0.00000 -0.00001 -0.00001 2.11271 D14 -2.08401 -0.00000 0.00000 -0.00001 -0.00001 -2.08403 D15 -0.02478 -0.00000 0.00000 -0.00001 -0.00001 -0.02479 D16 -0.00519 0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 -0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00519 D25 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D26 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D30 -0.92488 -0.00000 0.00000 -0.00001 -0.00001 -0.92489 D31 1.24384 -0.00000 0.00000 -0.00001 -0.00001 1.24383 D32 -2.99117 -0.00000 0.00000 -0.00001 -0.00001 -2.99118 D33 -2.99539 -0.00000 0.00000 -0.00001 -0.00001 -2.99540 D34 -0.82666 -0.00000 0.00000 -0.00001 -0.00001 -0.82668 D35 1.22151 -0.00000 0.00000 -0.00001 -0.00001 1.22150 D36 1.17174 0.00000 0.00000 -0.00001 -0.00001 1.17173 D37 -2.94272 -0.00000 0.00000 -0.00001 -0.00001 -2.94273 D38 -0.89454 0.00000 0.00000 -0.00001 -0.00001 -0.89455 D39 1.16641 0.00000 0.00000 -0.00000 -0.00000 1.16641 D40 -0.91810 -0.00000 0.00000 -0.00000 -0.00000 -0.91810 D41 -3.01913 -0.00000 0.00000 -0.00000 -0.00000 -3.01914 D42 -3.06557 0.00000 0.00000 -0.00000 -0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 0.00000 0.00000 -0.00000 -0.00000 -0.96793 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 -0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00000 -0.00000 0.04931 D50 1.12639 -0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00000 -0.00000 -2.01135 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15879 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12698 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02529 D63 1.91645 -0.00000 0.00000 -0.00003 -0.00003 1.91642 D64 -1.25246 -0.00000 0.00000 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0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D87 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12425 0.00000 0.00000 0.00002 0.00002 -3.12424 D90 0.01752 0.00000 0.00000 0.00001 0.00001 0.01753 D91 0.01572 0.00000 0.00000 0.00001 0.00001 0.01573 D92 -3.12569 -0.00000 0.00000 0.00001 0.00001 -3.12568 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 -0.00000 0.00000 -0.00000 -0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.564847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699134 2.560523 2 9 0 -3.564207 -1.141170 1.726102 3 9 0 -6.997810 -1.095879 -1.446864 4 8 0 -0.865134 0.299136 -1.248597 5 7 0 -2.138715 2.031013 0.744930 6 7 0 1.551839 -1.018677 0.226075 7 7 0 -1.836926 2.740413 -0.362784 8 7 0 -3.519409 3.728101 0.763326 9 7 0 8.662059 0.908691 -1.677695 10 6 0 -1.555354 -0.206441 -0.134767 11 6 0 -0.883248 -1.559357 0.254233 12 6 0 -1.436245 0.798082 1.034103 13 6 0 -3.029946 -0.451151 -0.476844 14 6 0 -0.800246 -2.502883 -0.946774 15 6 0 0.480494 -1.380372 0.864384 16 6 0 -3.962136 -0.902187 0.458125 17 6 0 -3.507669 -0.230924 -1.770224 18 6 0 2.651613 -0.963603 1.052157 19 6 0 -5.296482 -1.126444 0.164154 20 6 0 -4.838457 -0.441979 -2.116419 21 6 0 -3.143298 2.630343 1.400142 22 6 0 2.402608 -1.301762 2.359321 23 6 0 -5.711740 -0.886731 -1.136816 24 6 0 3.948701 -0.565166 0.487644 25 6 0 -2.694796 3.745805 -0.308678 26 6 0 5.110008 -0.509779 1.272887 27 6 0 4.036741 -0.229592 -0.871147 28 6 0 6.322529 -0.131782 0.722072 29 6 0 5.244388 0.149892 -1.433846 30 6 0 6.396714 0.200934 -0.638288 31 6 0 7.645488 0.591116 -1.211259 32 1 0 -1.524002 -2.012509 1.016873 33 1 0 -0.379433 1.029956 1.189530 34 1 0 -1.852732 0.390270 1.955080 35 1 0 -0.145836 -2.084420 -1.712893 36 1 0 -1.791214 -2.664008 -1.378803 37 1 0 -0.399221 -3.470698 -0.635000 38 1 0 -1.068412 1.252735 -1.303702 39 1 0 -2.801776 0.108859 -2.519669 40 1 0 -5.983360 -1.475517 0.925861 41 1 0 -5.196830 -0.267876 -3.124676 42 1 0 -3.555788 2.243152 2.321520 43 1 0 3.085091 -1.341441 3.196211 44 1 0 -2.716541 4.514529 -1.069058 45 1 0 5.073549 -0.764554 2.326801 46 1 0 3.139931 -0.270911 -1.478777 47 1 0 7.214250 -0.092757 1.338418 48 1 0 5.301367 0.407493 -2.486114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744717 4.675404 0.000000 4 O 4.595103 4.267119 6.292464 0.000000 5 N 5.055880 3.613512 6.179986 2.931818 0.000000 6 N 2.560021 5.332824 8.712129 3.122986 4.815600 7 N 5.912161 4.734304 6.521280 2.772883 1.349577 8 N 7.136022 4.963743 6.344683 4.780252 2.187867 9 N 9.345860 12.855712 15.789335 9.556311 11.125891 10 C 3.848748 2.893448 5.668601 1.404503 2.473939 11 C 2.830176 3.086879 6.363680 2.390151 3.835067 12 C 3.653891 2.961044 6.377562 2.405375 1.448172 13 C 5.007999 2.369501 4.135282 2.417632 2.906572 14 C 3.918430 4.078971 6.374916 2.818974 5.020913 15 C 1.746932 4.142388 7.832487 3.015982 4.302566 16 C 5.222130 1.350269 3.589125 3.734635 3.465658 17 C 6.248911 3.613314 3.610235 2.745187 3.649164 18 C 2.535307 6.254770 9.968650 4.388107 5.657681 19 C 6.530306 2.332526 2.343253 4.864668 4.503146 20 C 7.395835 4.108229 2.353443 4.133965 4.646678 21 C 5.937837 3.808902 6.070209 4.200045 1.340778 22 C 1.710429 6.002469 10.143831 5.124264 5.859800 23 C 7.489978 3.587887 1.339347 4.990828 4.982038 24 C 3.975775 7.636056 11.128796 5.189851 6.622913 25 C 7.053687 5.364582 6.576725 4.013806 2.088021 26 C 4.698071 8.708965 12.423358 6.535637 7.699244 27 C 4.973003 8.084002 11.083467 4.944734 6.771876 28 C 6.072587 9.988718 13.530159 7.465368 8.733319 29 C 6.289889 9.446876 12.305427 6.114152 7.924386 30 C 6.761256 10.325286 13.481424 7.288110 8.838327 31 C 8.185532 11.716918 14.742037 8.515711 10.081201 32 H 2.767229 2.329092 6.072297 3.303054 4.099011 33 H 3.256664 3.891591 7.434559 2.591228 2.072404 34 H 3.393020 2.308005 6.344580 3.353684 2.058709 35 H 4.383512 4.939804 6.928025 2.532647 5.191267 36 H 4.786762 3.886255 5.438043 3.107218 5.164709 37 H 3.830567 4.584609 7.059765 3.847756 5.932864 38 H 5.191986 4.597770 6.379205 0.976581 2.438885 39 H 6.457613 4.491152 4.495443 2.324310 3.846028 40 H 6.933707 2.569917 2.608267 5.837285 5.206705 41 H 8.351582 5.192123 2.596954 4.754447 5.441581 42 H 5.843698 3.436311 6.098964 4.874890 2.130430 43 H 2.445228 6.812818 11.103304 6.168637 6.683590 44 H 7.988030 6.365406 7.067438 4.607546 3.129264 45 H 4.428414 8.666805 12.651800 7.013049 7.895205 46 H 4.905288 7.481582 10.171303 4.051973 6.173154 47 H 6.770904 10.836264 14.517118 8.492507 9.609401 48 H 7.114108 9.936777 12.434225 6.290384 8.272261 6 7 8 9 10 6 N 0.000000 7 N 5.095218 0.000000 8 N 6.966929 2.252643 0.000000 9 N 7.608831 10.738384 12.739538 0.000000 10 C 3.231808 2.969044 4.488285 10.393251 0.000000 11 C 2.494549 4.447273 5.930070 10.046715 1.559945 12 C 3.589174 2.425797 3.605261 10.456665 1.545803 13 C 4.670004 3.409162 4.386769 11.831915 1.533403 14 C 3.018402 5.376607 7.010239 10.085053 2.550135 15 C 1.298477 4.884389 6.488909 8.867919 2.553644 16 C 5.520085 4.296388 4.661408 12.931022 2.574527 17 C 5.495851 3.687969 4.700308 12.223320 2.546930 18 C 1.376571 5.989055 7.757385 6.861708 4.436288 19 C 6.849449 5.215245 5.204190 14.225859 3.864169 20 C 6.830501 4.712965 5.236639 13.575004 3.842030 21 C 6.061196 2.196960 1.323656 12.320862 3.595116 22 C 2.314019 6.459310 7.932024 7.769448 4.804754 23 C 7.391513 5.363719 5.451012 14.495592 4.329254 24 C 2.453373 6.717408 8.618632 5.392281 5.550739 25 C 6.404698 1.322755 1.352588 11.785651 4.116895 26 C 3.743709 7.842134 9.627363 4.830637 6.819132 27 C 2.828655 6.601464 8.685058 4.831126 5.640418 28 C 4.877712 8.717977 10.571856 3.509254 7.924695 29 C 4.213764 7.615969 9.717782 3.509375 6.931888 30 C 5.070245 8.620771 10.617670 2.590960 7.978400 31 C 6.464512 9.759896 11.764123 1.162684 9.297872 32 H 3.327742 4.958997 6.082807 10.933890 2.142228 33 H 2.975727 2.731232 4.161861 9.486004 2.159914 34 H 4.070098 3.300896 3.916529 11.136725 2.193617 35 H 2.788818 5.287872 7.162266 9.302632 2.829139 36 H 4.056939 5.499287 6.959485 11.050992 2.764579 37 H 3.249691 6.381144 7.969542 10.117957 3.498893 38 H 3.790151 1.920710 4.050608 9.743731 1.932024 39 H 5.269195 3.536688 4.938822 11.522507 2.709380 40 H 7.581400 6.052073 5.759784 15.064901 4.726809 41 H 7.572039 5.288365 5.822210 13.983807 4.712078 42 H 6.412353 3.226026 2.152757 12.924794 4.004446 43 H 3.358086 7.318076 8.674019 7.740842 5.823862 44 H 7.107236 2.102387 2.149581 11.951780 4.950637 45 H 4.108536 8.202032 9.821778 5.631443 7.093177 46 H 2.446980 5.923059 8.084920 5.650214 4.884283 47 H 5.844445 9.635598 11.407942 3.492276 8.893208 48 H 4.842406 7.804248 9.969523 3.492705 7.274639 11 12 13 14 15 11 C 0.000000 12 C 2.543918 0.000000 13 C 2.524066 2.526544 0.000000 14 C 1.529558 3.901888 3.066268 0.000000 15 C 1.504697 2.906605 3.871116 2.486086 0.000000 16 C 3.154838 3.098837 1.395199 3.812285 4.486722 17 C 3.570818 3.635092 1.396263 3.629049 4.916079 18 C 3.672444 4.451342 5.905978 4.275563 2.218719 19 C 4.435332 4.400232 2.450324 4.831655 5.824797 20 C 4.744703 4.799852 2.441106 4.682151 6.169037 21 C 4.896379 2.530849 3.609921 6.111294 5.431827 22 C 3.910831 4.571908 6.187085 4.757229 2.436296 23 C 5.069692 5.082454 2.795945 5.174054 6.526273 24 C 4.938687 5.581640 7.045904 5.325862 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679892 8.326095 6.620458 4.728341 27 C 5.219295 5.885547 7.081146 5.345093 4.121074 28 C 7.360711 7.820523 9.434415 7.690325 5.975667 29 C 6.581722 7.151348 8.351151 6.619068 5.506201 30 C 7.542749 8.031732 9.450566 7.694285 6.305570 31 C 8.916924 9.357476 10.751306 8.998511 7.715711 32 H 1.094319 2.812013 2.633800 2.149465 2.107334 33 H 2.798776 1.093058 3.463481 4.149919 2.579704 34 H 2.762938 1.089941 2.829855 4.230699 3.125498 35 H 2.165422 4.185685 3.537439 1.091009 2.744145 36 H 2.170591 4.234877 2.691603 1.092990 3.440969 37 H 2.162924 4.699341 4.007917 1.093020 2.718734 38 H 3.220141 2.409843 2.726635 3.782060 3.746060 39 H 3.762742 3.868979 2.130448 3.647097 4.943979 40 H 5.144828 5.085000 3.426304 5.605971 6.464847 41 H 5.629559 5.707337 3.426366 5.391517 7.027251 42 H 5.086770 2.870215 3.920028 6.387457 5.616471 43 H 4.944738 5.449289 7.188716 5.797337 3.496120 44 H 6.481061 4.458074 5.010680 7.275383 6.979190 45 H 6.356939 6.818381 8.580518 6.945470 4.859429 46 H 4.566113 5.329043 6.253299 4.559575 3.714016 47 H 8.300352 8.701567 10.409956 8.675423 6.872127 48 H 7.044676 7.611827 8.613084 6.933220 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640657 6.814646 0.000000 19 C 1.384626 2.782738 7.999206 0.000000 20 C 2.758262 1.391184 8.149424 2.424726 0.000000 21 C 3.746554 4.286122 6.827777 4.503034 4.967789 22 C 6.654636 7.289116 1.372965 8.007839 8.555963 23 C 2.367528 2.385208 8.645414 1.386515 1.385658 24 C 7.918068 7.797893 1.469647 9.267853 9.165723 25 C 4.878317 4.314077 7.253584 5.543569 5.039915 26 C 9.117107 9.143448 2.509658 10.483540 10.510184 27 C 8.136424 7.597793 2.481219 9.433200 8.964650 28 C 10.316857 10.141704 3.778426 11.674847 11.520454 29 C 9.457617 8.766794 3.760660 10.737439 10.123240 30 C 10.474960 9.978205 4.270776 11.795622 11.350211 31 C 11.821749 11.197370 5.699034 13.127695 12.559279 32 H 2.736697 3.857057 4.305487 3.967852 4.823868 33 H 4.135685 4.487295 3.630480 5.466153 5.742716 34 H 2.891523 4.123419 4.789298 4.167403 5.117059 35 H 4.546993 3.839355 4.089921 5.565086 4.988100 36 H 3.345329 3.003219 5.342252 4.126952 3.842809 37 H 4.526206 4.631125 4.294137 5.487928 5.574456 38 H 4.015142 2.892899 4.929585 5.068696 4.212577 39 H 3.352001 1.084161 6.606631 3.866839 2.148047 40 H 2.152401 3.866126 8.651056 1.083443 3.410934 41 H 3.842302 2.165449 8.917849 3.400511 1.084124 42 H 3.678385 4.781813 7.101154 4.363303 5.343264 43 H 7.573207 8.328457 2.219827 8.915737 9.582050 44 H 5.764079 4.861773 7.957798 6.324356 5.492400 45 H 9.227920 9.524057 2.744105 10.599319 10.867112 46 H 7.388468 6.654106 2.669064 8.637374 8.005657 47 H 11.240183 11.164331 4.653813 12.608166 12.542951 48 H 9.807972 8.861105 4.628225 11.031378 10.182059 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040125 8.845217 0.000000 24 C 7.832011 2.536957 9.801347 0.000000 25 C 2.089372 7.653736 5.590005 7.959564 0.000000 26 C 8.831401 3.022845 11.093196 1.402964 9.029192 27 C 8.055492 3.775693 9.774216 1.402382 7.837968 28 C 9.883876 4.406270 12.200370 2.424425 9.869664 29 C 9.194423 4.956927 11.009067 2.425332 8.787903 30 C 10.053311 5.215039 12.167424 2.801321 9.763724 31 C 11.286088 6.619654 13.438940 4.229597 10.848419 32 H 4.932048 4.210178 4.841787 5.685540 6.023789 33 H 3.200711 3.813800 6.125281 4.665812 3.870578 34 H 2.644134 4.597206 5.107102 6.059939 4.134403 35 H 6.395683 4.867242 5.722378 4.890372 6.516175 36 H 6.130320 5.780781 4.311356 6.390258 6.561047 37 H 6.992458 4.639018 5.928875 5.348539 7.579846 38 H 3.676103 5.656074 5.115238 5.628953 3.138566 39 H 4.673268 7.271864 3.372147 7.420727 4.257617 40 H 5.014876 8.509375 2.162193 9.983317 6.292929 41 H 5.752446 9.428393 2.144692 9.837580 5.504512 42 H 1.081204 6.933277 5.138520 8.219922 3.149161 43 H 7.602221 1.080621 9.816624 2.946991 8.459989 44 H 3.135159 8.472822 6.176522 8.523619 1.081474 45 H 8.938714 2.724624 11.328461 2.165072 9.361424 46 H 7.495627 4.041942 8.879654 2.146511 7.179636 47 H 10.709711 5.065159 13.184779 3.407462 10.753450 48 H 9.558056 5.899373 11.170683 3.408667 8.934438 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716489 2.451646 2.451429 1.428277 32 H 6.806896 6.137205 8.074162 7.516190 8.389078 33 H 5.701903 5.033432 6.817950 6.267693 7.067133 34 H 7.053739 6.561835 8.284186 7.868400 8.649553 35 H 6.246461 4.652191 7.182033 5.841621 7.013030 36 H 7.700586 6.336336 8.755494 7.577649 8.706229 37 H 6.539012 5.498936 7.627052 6.752566 7.724353 38 H 6.922293 5.333571 7.787596 6.409731 7.568168 39 H 8.795597 7.042549 9.686059 8.119203 9.389371 40 H 11.140731 10.255925 12.380713 11.587601 12.590603 41 H 11.208389 9.504667 12.145436 10.585484 11.866430 42 H 9.152830 8.599656 10.284926 9.794264 10.582222 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590790 8.255463 10.319939 9.086227 10.091783 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872656 1.084700 3.409499 2.159163 48 H 3.874028 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788922 0.000000 33 H 8.387832 3.255218 0.000000 34 H 10.014102 2.600316 1.779291 0.000000 35 H 8.253173 3.058780 4.263562 4.742532 0.000000 36 H 9.983749 2.497022 4.715382 4.521855 1.776177 37 H 9.030379 2.473890 4.856458 4.871168 1.774211 38 H 8.739470 4.031681 2.596253 3.461021 3.486429 39 H 10.539917 4.317412 4.524856 4.582931 3.537708 40 H 13.949328 4.492495 6.144177 4.647853 6.435096 41 H 13.012462 5.803950 6.595760 6.117194 5.550271 42 H 11.860790 4.892945 3.583641 2.543197 6.828773 43 H 6.630067 5.142333 4.653302 5.377855 5.923699 44 H 11.080841 6.955249 4.765033 5.186626 7.111200 45 H 4.579365 6.841124 5.852236 7.031726 6.730762 46 H 4.595073 5.568996 4.604133 6.095508 3.760305 47 H 2.674790 8.952424 7.677674 9.100756 8.212679 48 H 2.674673 8.044439 6.794800 8.420549 6.039829 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983587 4.817240 0.000000 39 H 3.164112 4.705049 2.406570 0.000000 40 H 4.929308 6.131855 6.047398 4.950192 0.000000 41 H 4.515279 6.282803 4.761516 2.498849 4.299287 42 H 6.394242 7.166102 4.506684 5.344235 4.655048 43 H 6.816032 5.599316 6.650605 8.332458 9.349292 44 H 7.244554 8.325997 3.662060 4.639123 7.108619 45 H 8.028973 6.785771 7.414424 9.288265 11.167960 46 H 5.482071 4.845224 4.479096 6.044135 9.511456 47 H 9.751565 8.559778 8.797366 10.735282 13.276263 48 H 7.808007 7.138886 6.533500 8.108714 11.938692 41 42 43 44 45 41 H 0.000000 42 H 6.217662 0.000000 43 H 10.473603 7.597083 0.000000 44 H 5.766176 4.166474 9.281370 0.000000 45 H 11.638126 9.138478 2.245582 10.004303 0.000000 46 H 8.497681 8.099101 4.796306 7.574072 4.297090 47 H 13.190329 11.064208 4.696867 11.209088 2.451696 48 H 10.539261 10.243642 6.345035 9.119356 4.958805 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479267 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760696 0.0622954 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2629264000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3349 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 809 236. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000421 -0.000002911 -0.000002074 2 9 0.000000285 -0.000002212 -0.000000732 3 9 -0.000000173 0.000001182 -0.000000241 4 8 -0.000000309 0.000001347 0.000000613 5 7 -0.000000129 -0.000000908 0.000002721 6 7 -0.000000157 -0.000000152 -0.000001193 7 7 -0.000000233 0.000000148 0.000003557 8 7 -0.000000236 -0.000001131 0.000005005 9 7 -0.000000329 0.000002471 0.000000038 10 6 0.000000004 -0.000000066 0.000000096 11 6 0.000000136 -0.000000321 -0.000001483 12 6 0.000000079 -0.000001304 0.000001264 13 6 -0.000000114 0.000000316 -0.000000026 14 6 0.000000036 0.000000982 -0.000002633 15 6 0.000000174 -0.000001017 -0.000001576 16 6 0.000000238 -0.000000739 -0.000000569 17 6 -0.000000107 0.000001755 0.000000477 18 6 0.000000335 -0.000001046 -0.000001386 19 6 0.000000123 -0.000000550 -0.000000428 20 6 -0.000000198 0.000002117 0.000000172 21 6 0.000000148 -0.000001892 0.000003566 22 6 0.000000330 -0.000002648 -0.000001574 23 6 -0.000000149 0.000000903 -0.000000124 24 6 0.000000169 -0.000000313 -0.000001104 25 6 -0.000000215 0.000000187 0.000004611 26 6 0.000000214 -0.000001153 -0.000001134 27 6 -0.000000141 0.000001211 -0.000000695 28 6 0.000000065 -0.000000507 -0.000000647 29 6 -0.000000381 0.000001953 -0.000000520 30 6 -0.000000196 0.000001121 -0.000000466 31 6 0.000000125 0.000001924 -0.000000364 32 1 0.000000299 -0.000001265 -0.000002044 33 1 0.000000019 -0.000001382 0.000001333 34 1 0.000000253 -0.000002342 0.000000756 35 1 -0.000000103 0.000001919 -0.000002260 36 1 0.000000018 0.000001436 -0.000002706 37 1 0.000000139 0.000000682 -0.000003836 38 1 -0.000000229 0.000001418 0.000001623 39 1 -0.000000360 0.000002669 0.000000586 40 1 0.000000203 -0.000001460 -0.000000791 41 1 -0.000000412 0.000003224 0.000000455 42 1 0.000000191 -0.000002872 0.000003092 43 1 0.000000536 -0.000003475 -0.000001829 44 1 -0.000000450 0.000001064 0.000005600 45 1 0.000000360 -0.000002354 -0.000001455 46 1 -0.000000151 0.000001885 -0.000000592 47 1 0.000000207 -0.000001077 -0.000000948 48 1 -0.000000334 0.000003186 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005600 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000053 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.77D-11 DEPred=-8.56D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.95946637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406013D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91967 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.269411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699235 2.560503 2 9 0 -3.564196 -1.141114 1.726129 3 9 0 -6.997836 -1.095846 -1.446798 4 8 0 -0.865139 0.299082 -1.248637 5 7 0 -2.138663 2.031014 0.744881 6 7 0 1.551825 -1.018688 0.226079 7 7 0 -1.836891 2.740385 -0.362857 8 7 0 -3.519323 3.728130 0.763280 9 7 0 8.662017 0.908838 -1.677640 10 6 0 -1.555349 -0.206464 -0.134788 11 6 0 -0.883259 -1.559384 0.254227 12 6 0 -1.436207 0.798077 1.034062 13 6 0 -3.029950 -0.451158 -0.476841 14 6 0 -0.800268 -2.502925 -0.946769 15 6 0 0.480484 -1.380411 0.864378 16 6 0 -3.962136 -0.902156 0.458151 17 6 0 -3.507683 -0.230958 -1.770221 18 6 0 2.651603 -0.963641 1.052158 19 6 0 -5.296489 -1.126397 0.164202 20 6 0 -4.838480 -0.441999 -2.116395 21 6 0 -3.143215 2.630379 1.400108 22 6 0 2.402604 -1.301850 2.359310 23 6 0 -5.711758 -0.886712 -1.136770 24 6 0 3.948686 -0.565171 0.487656 25 6 0 -2.694740 3.745795 -0.308749 26 6 0 5.110003 -0.509841 1.272887 27 6 0 4.036709 -0.229504 -0.871114 28 6 0 6.322517 -0.131806 0.722083 29 6 0 5.244349 0.150019 -1.433801 30 6 0 6.396685 0.201005 -0.638254 31 6 0 7.645452 0.591228 -1.211213 32 1 0 -1.524020 -2.012519 1.016872 33 1 0 -0.379388 1.029937 1.189467 34 1 0 -1.852684 0.390288 1.955053 35 1 0 -0.145852 -2.084479 -1.712891 36 1 0 -1.791237 -2.664043 -1.378798 37 1 0 -0.399256 -3.470742 -0.634982 38 1 0 -1.068408 1.252682 -1.303761 39 1 0 -2.801794 0.108795 -2.519683 40 1 0 -5.983363 -1.475440 0.925925 41 1 0 -5.196861 -0.267916 -3.124652 42 1 0 -3.555686 2.243215 2.321507 43 1 0 3.085090 -1.341554 3.196197 44 1 0 -2.716492 4.514502 -1.069145 45 1 0 5.073557 -0.764692 2.326784 46 1 0 3.139891 -0.270779 -1.478735 47 1 0 7.214246 -0.092826 1.338421 48 1 0 5.301315 0.407694 -2.486052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595143 4.267119 6.292461 0.000000 5 N 5.055935 3.613500 6.179990 2.931820 0.000000 6 N 2.560020 5.332805 8.712128 3.122982 4.815552 7 N 5.912226 4.734287 6.521269 2.772881 1.349577 8 N 7.136075 4.963731 6.344702 4.780259 2.187867 9 N 9.345861 12.855668 15.789333 9.556282 11.125761 10 C 3.848775 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086886 6.363678 2.390152 3.835066 12 C 3.653941 2.961039 6.377565 2.405376 1.448173 13 C 5.008009 2.369500 4.135282 2.417631 2.906574 14 C 3.918404 4.078996 6.374931 2.818967 5.020914 15 C 1.746932 4.142380 7.832483 3.015996 4.302561 16 C 5.222130 1.350269 3.589125 3.734634 3.465653 17 C 6.248919 3.613314 3.610235 2.745184 3.649174 18 C 2.535307 6.254749 9.968647 4.388120 5.657651 19 C 6.530299 2.332525 2.343253 4.864666 4.503143 20 C 7.395837 4.108229 2.353443 4.133962 4.646687 21 C 5.937882 3.808893 6.070233 4.200051 1.340778 22 C 1.710429 6.002454 10.143824 5.124296 5.859818 23 C 7.489973 3.587887 1.339347 4.990826 4.982042 24 C 3.975775 7.636027 11.128794 5.189851 6.622851 25 C 7.053749 5.364565 6.576723 4.013809 2.088021 26 C 4.698072 8.708941 12.423359 6.535653 7.699214 27 C 4.973002 8.083962 11.083462 4.944697 6.771749 28 C 6.072588 9.988688 13.530160 7.465373 8.733263 29 C 6.289889 9.446832 12.305423 6.114110 7.924245 30 C 6.761257 10.325247 13.481423 7.288091 8.838221 31 C 8.185533 11.716876 14.742035 8.515686 10.081081 32 H 2.767221 2.329101 6.072283 3.303053 4.099015 33 H 3.256735 3.891589 7.434561 2.591227 2.072404 34 H 3.393056 2.308001 6.344586 3.353684 2.058709 35 H 4.383491 4.939825 6.928051 2.532641 5.191264 36 H 4.786739 3.886291 5.438063 3.107203 5.164714 37 H 3.830520 4.584633 7.059776 3.847752 5.932864 38 H 5.192040 4.597765 6.379197 0.976581 2.438889 39 H 6.457627 4.491152 4.495443 2.324306 3.846043 40 H 6.933694 2.569917 2.608268 5.837283 5.206699 41 H 8.351584 5.192123 2.596954 4.754444 5.441593 42 H 5.843731 3.436311 6.099004 4.874898 2.130430 43 H 2.445228 6.812802 11.103295 6.168674 6.683618 44 H 7.988096 6.365387 7.067428 4.607547 3.129264 45 H 4.428416 8.666790 12.651803 7.013085 7.895220 46 H 4.905286 7.481537 10.171296 4.051906 6.172993 47 H 6.770906 10.836237 14.517120 8.492522 9.609365 48 H 7.114108 9.936727 12.434219 6.290321 8.272084 6 7 8 9 10 6 N 0.000000 7 N 5.095181 0.000000 8 N 6.966879 2.252643 0.000000 9 N 7.608832 10.738263 12.739369 0.000000 10 C 3.231790 2.969040 4.488290 10.393212 0.000000 11 C 2.494550 4.447270 5.930073 10.046717 1.559945 12 C 3.589123 2.425797 3.605261 10.456563 1.545804 13 C 4.669995 3.409154 4.386779 11.831889 1.533403 14 C 3.018423 5.376601 7.010247 10.085095 2.550136 15 C 1.298477 4.884393 6.488903 8.867919 2.553645 16 C 5.520073 4.296373 4.661409 12.930991 2.574527 17 C 5.495849 3.687966 4.700333 12.223310 2.546930 18 C 1.376571 5.989044 7.757350 6.861708 4.436282 19 C 6.849441 5.215229 5.204195 14.225838 3.864169 20 C 6.830501 4.712960 5.236666 13.575001 3.842029 21 C 6.061142 2.196960 1.323656 12.320704 3.595122 22 C 2.314018 6.459348 7.932038 7.769450 4.804767 23 C 7.391510 5.363708 5.451030 14.495584 4.329254 24 C 2.453373 6.717363 8.618559 5.392281 5.550721 25 C 6.404658 1.322755 1.352588 11.785504 4.116895 26 C 3.743709 7.842128 9.627324 4.830638 6.819128 27 C 2.828655 6.601344 8.684913 4.831126 5.640373 28 C 4.877712 8.717942 10.571784 3.509255 7.924681 29 C 4.213764 7.615831 9.717612 3.509376 6.931840 30 C 5.070245 8.620677 10.617538 2.590961 7.978368 31 C 6.464513 9.759785 11.763969 1.162684 9.297835 32 H 3.327744 4.958996 6.082811 10.933895 2.142227 33 H 2.975663 2.731237 4.161859 9.485883 2.159913 34 H 4.070043 3.300896 3.916529 11.136619 2.193617 35 H 2.788839 5.287865 7.162273 9.302674 2.829140 36 H 4.056956 5.499278 6.959500 11.051032 2.764579 37 H 3.249725 6.381140 7.969549 10.118029 3.498894 38 H 3.790139 1.920709 4.050615 9.743674 1.932024 39 H 5.269196 3.536693 4.938853 11.522503 2.709380 40 H 7.581390 6.052055 5.759782 15.064876 4.726809 41 H 7.572042 5.288363 5.822244 13.983815 4.712077 42 H 6.412293 3.226026 2.152757 12.924627 4.004455 43 H 3.358086 7.318127 8.674044 7.740843 5.823878 44 H 7.107203 2.102387 2.149581 11.951633 4.950636 45 H 4.108536 8.202074 9.821791 5.631443 7.093190 46 H 2.446979 5.922892 8.084740 5.650215 4.884220 47 H 5.844445 9.635586 11.407892 3.492276 8.893203 48 H 4.842406 7.804063 9.969308 3.492706 7.274577 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812305 4.486717 17 C 3.570813 3.635097 1.396263 3.629050 4.916079 18 C 3.672445 4.451310 5.905973 4.275572 2.218719 19 C 4.435333 4.400232 2.450323 4.831675 5.824792 20 C 4.744699 4.799857 2.441106 4.682157 6.169036 21 C 4.896382 2.530849 3.609936 6.111304 5.431817 22 C 3.910830 4.571919 6.187089 4.757219 2.436296 23 C 5.069691 5.082457 2.795945 5.174068 6.526270 24 C 4.938688 5.581583 7.045893 5.325883 3.582591 25 C 5.634121 3.475067 4.213673 6.560685 6.142985 26 C 6.169149 6.679861 8.326093 6.620465 4.728341 27 C 5.219296 5.885441 7.081119 5.345139 4.121074 28 C 7.360712 7.820473 9.434407 7.690341 5.975668 29 C 6.581723 7.151234 8.351120 6.619117 5.506201 30 C 7.542750 8.031645 9.450545 7.694320 6.305570 31 C 8.916926 9.357381 10.751282 8.998550 7.715711 32 H 1.094319 2.812020 2.633790 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762935 1.089940 2.829858 4.230701 3.125480 35 H 2.165421 4.185678 3.537454 1.091009 2.744144 36 H 2.170591 4.234881 2.691615 1.092990 3.440969 37 H 2.162925 4.699339 4.007923 1.093020 2.718733 38 H 3.220143 2.409846 2.726631 3.782053 3.746074 39 H 3.762735 3.868985 2.130447 3.647087 4.943982 40 H 5.144831 5.084998 3.426304 5.605995 6.464839 41 H 5.629554 5.707343 3.426366 5.391518 7.027251 42 H 5.086774 2.870214 3.920051 6.387472 5.616455 43 H 4.944737 5.449309 7.188721 5.797323 3.496120 44 H 6.481060 4.458074 5.010675 7.275381 6.979196 45 H 6.356940 6.818387 8.580527 6.945461 4.859430 46 H 4.566113 5.328909 6.253260 4.559640 3.714014 47 H 8.300353 8.701533 10.409954 8.675432 6.872128 48 H 7.044678 7.611689 8.613044 6.933283 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814650 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746561 4.286149 6.827735 4.503046 4.967819 22 C 6.654628 7.289124 1.372965 8.007829 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918051 7.797894 1.469648 9.267840 9.165725 25 C 4.878306 4.314086 7.253566 5.543559 5.039923 26 C 9.117095 9.143457 2.509659 10.483530 10.510192 27 C 8.136395 7.597779 2.481219 9.433180 8.964644 28 C 10.316840 10.141708 3.778427 11.674834 11.520461 29 C 9.457585 8.766777 3.760660 10.737417 10.123233 30 C 10.474934 9.978199 4.270776 11.795603 11.350210 31 C 11.821720 11.197362 5.699034 13.127675 12.559278 32 H 2.736693 3.857042 4.305487 3.967844 4.823851 33 H 4.135685 4.487297 3.630443 5.466153 5.742718 34 H 2.891524 4.123425 4.789253 4.167406 5.117066 35 H 4.547014 3.839367 4.089930 5.565111 4.988117 36 H 3.345359 3.003215 5.342260 4.126983 3.842813 37 H 4.526223 4.631122 4.294151 5.487945 5.574457 38 H 4.015136 2.892894 4.929596 5.068689 4.212571 39 H 3.352001 1.084161 6.606641 3.866839 2.148046 40 H 2.152400 3.866126 8.651041 1.083443 3.410934 41 H 3.842301 2.165449 8.917856 3.400511 1.084124 42 H 3.678404 4.781848 7.101099 4.363330 5.343305 43 H 7.573200 8.328468 2.219827 8.915725 9.582055 44 H 5.764065 4.861777 7.957789 6.324340 5.492401 45 H 9.227916 9.524075 2.744105 10.599314 10.867126 46 H 7.388433 6.654081 2.669063 8.637351 8.005643 47 H 11.240170 11.164341 4.653814 12.608155 12.542961 48 H 9.807934 8.861080 4.628225 11.031353 10.182046 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040148 8.845213 0.000000 24 C 7.831932 2.536958 9.801343 0.000000 25 C 2.089372 7.653768 5.590004 7.959509 0.000000 26 C 8.831352 3.022847 11.093196 1.402964 9.029176 27 C 8.055351 3.775694 9.774206 1.402382 7.837834 28 C 9.883798 4.406272 12.200369 2.424425 9.869616 29 C 9.194262 4.956928 11.009056 2.425332 8.787746 30 C 10.053182 5.215040 12.167417 2.801321 9.763611 31 C 11.285941 6.619655 13.438933 4.229598 10.848285 32 H 4.932055 4.210174 4.841773 5.685542 6.023789 33 H 3.200706 3.813823 6.125283 4.665740 3.870579 34 H 2.644133 4.597198 5.107108 6.059872 4.134402 35 H 6.395689 4.867233 5.722401 4.890393 6.516176 36 H 6.130339 5.780772 4.311376 6.390276 6.561047 37 H 6.992466 4.638997 5.928886 5.348575 7.579847 38 H 3.676109 5.656116 5.115232 5.628942 3.138569 39 H 4.673298 7.271881 3.372147 7.420734 4.257635 40 H 5.014882 8.509358 2.162193 9.983299 6.292913 41 H 5.752480 9.428400 2.144692 9.837589 5.504525 42 H 1.081204 6.933263 5.138557 8.219832 3.149161 43 H 7.602234 1.080621 9.816619 2.946992 8.460034 44 H 3.135160 8.472862 6.176512 8.523573 1.081474 45 H 8.938712 2.724626 11.328465 2.165072 9.361461 46 H 7.495457 4.041941 8.879640 2.146510 7.179460 47 H 10.709653 5.065161 13.184780 3.407462 10.753426 48 H 9.557859 5.899373 11.170668 3.408667 8.934230 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137209 8.074164 7.516195 8.389082 33 H 5.701868 5.033299 6.817890 6.267552 7.067026 34 H 7.053694 6.561731 8.284124 7.868287 8.649460 35 H 6.246469 4.652240 7.182049 5.841673 7.013064 36 H 7.700593 6.336377 8.755509 7.577694 8.706261 37 H 6.539024 5.499015 7.627080 6.752651 7.724412 38 H 6.922309 5.333505 7.787594 6.409655 7.568126 39 H 8.795614 7.042538 9.686072 8.119191 9.389371 40 H 11.140716 10.255903 12.380694 11.587577 12.590581 41 H 11.208404 9.504668 12.145450 10.585486 11.866439 42 H 9.152764 8.599513 10.284832 9.794101 10.582083 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590786 8.255333 10.319901 9.086070 10.091675 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387717 3.255228 0.000000 34 H 10.014001 2.600324 1.779291 0.000000 35 H 8.253212 3.058780 4.263545 4.742527 0.000000 36 H 9.983786 2.497023 4.715378 4.521866 1.776177 37 H 9.030447 2.473890 4.856452 4.871169 1.774211 38 H 8.739419 4.031682 2.596256 3.461023 3.486423 39 H 10.539914 4.317396 4.524859 4.582937 3.537711 40 H 13.949304 4.492491 6.144177 4.647855 6.435124 41 H 13.012470 5.803932 6.595763 6.117201 5.550285 42 H 11.860635 4.892956 3.583633 2.543195 6.828783 43 H 6.630069 5.142328 4.653336 5.377855 5.923687 44 H 11.080710 6.955247 4.765037 5.186625 7.111200 45 H 4.579365 6.841123 5.852247 7.031713 6.730754 46 H 4.595074 5.569001 4.603964 6.095385 3.760378 47 H 2.674790 8.952425 7.677635 9.100707 8.212688 48 H 2.674674 8.044446 6.794632 8.420418 6.039895 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164092 4.705037 2.406568 0.000000 40 H 4.929345 6.131877 6.047391 4.950192 0.000000 41 H 4.515274 6.282799 4.761511 2.498849 4.299288 42 H 6.394272 7.166114 4.506692 5.344269 4.655068 43 H 6.816019 5.599289 6.650655 8.332478 9.349273 44 H 7.244549 8.325996 3.662061 4.639137 7.108598 45 H 8.028965 6.785753 7.414471 9.288292 11.167948 46 H 5.482128 4.845331 4.478988 6.044110 9.511433 47 H 9.751573 8.559793 8.797379 10.735301 13.276245 48 H 7.808065 7.138994 6.533391 8.108690 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217707 0.000000 43 H 10.473611 7.597075 0.000000 44 H 5.766183 4.166474 9.281426 0.000000 45 H 11.638145 9.138456 2.245585 10.004353 0.000000 46 H 8.497675 8.098935 4.796305 7.573896 4.297090 47 H 13.190347 11.064131 4.696870 11.209077 2.451696 48 H 10.539258 10.243448 6.345035 9.119141 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640137308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.chk" B after Tr= -0.000000 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1444 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3133 583. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000407 -0.000002844 -0.000001916 2 9 0.000000317 -0.000002238 -0.000000743 3 9 -0.000000115 0.000001190 -0.000000216 4 8 0.000000011 0.000001382 0.000000505 5 7 -0.000000034 -0.000001040 0.000002743 6 7 0.000000146 -0.000000227 -0.000001366 7 7 -0.000000272 0.000000351 0.000003527 8 7 -0.000000104 -0.000001068 0.000004800 9 7 -0.000000353 0.000002393 0.000000042 10 6 -0.000000136 0.000000092 0.000000201 11 6 0.000000215 -0.000000337 -0.000001609 12 6 0.000000125 -0.000001327 0.000001165 13 6 -0.000000032 0.000000321 -0.000000123 14 6 0.000000044 0.000001089 -0.000002696 15 6 0.000000205 -0.000001033 -0.000001456 16 6 0.000000043 -0.000000834 -0.000000311 17 6 -0.000000243 0.000001803 0.000000272 18 6 0.000000154 -0.000001011 -0.000001313 19 6 0.000000080 -0.000000555 -0.000000479 20 6 -0.000000291 0.000002081 0.000000262 21 6 0.000000012 -0.000001941 0.000003457 22 6 0.000000483 -0.000002540 -0.000001743 23 6 -0.000000079 0.000000913 -0.000000178 24 6 0.000000076 -0.000000308 -0.000001027 25 6 -0.000000287 0.000000153 0.000004734 26 6 0.000000142 -0.000001159 -0.000001128 27 6 -0.000000057 0.000001264 -0.000000691 28 6 0.000000106 -0.000000389 -0.000000962 29 6 -0.000000210 0.000001921 -0.000000351 30 6 -0.000000100 0.000001080 -0.000000457 31 6 -0.000000162 0.000001926 -0.000000242 32 1 0.000000255 -0.000001283 -0.000001982 33 1 0.000000117 -0.000001439 0.000001362 34 1 0.000000242 -0.000002380 0.000000773 35 1 -0.000000109 0.000001914 -0.000002251 36 1 -0.000000040 0.000001450 -0.000002718 37 1 0.000000123 0.000000672 -0.000003803 38 1 -0.000000263 0.000001368 0.000001754 39 1 -0.000000355 0.000002687 0.000000621 40 1 0.000000202 -0.000001478 -0.000000810 41 1 -0.000000404 0.000003226 0.000000484 42 1 0.000000122 -0.000002909 0.000003176 43 1 0.000000517 -0.000003508 -0.000001797 44 1 -0.000000434 0.000001032 0.000005654 45 1 0.000000345 -0.000002370 -0.000001424 46 1 -0.000000218 0.000001849 -0.000000659 47 1 0.000000177 -0.000001097 -0.000000934 48 1 -0.000000366 0.000003158 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001527 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 0.000000042 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= -6.82D-12 DEPred=-2.27D-11 R= 3.01D-01 Trust test= 3.01D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.54671338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36905 0.63095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 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-0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.158350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699197 2.560507 2 9 0 -3.564199 -1.141142 1.726115 3 9 0 -6.997827 -1.095855 -1.446824 4 8 0 -0.865137 0.299107 -1.248621 5 7 0 -2.138684 2.031011 0.744906 6 7 0 1.551831 -1.018684 0.226074 7 7 0 -1.836907 2.740396 -0.362822 8 7 0 -3.519356 3.728118 0.763311 9 7 0 8.662037 0.908774 -1.677660 10 6 0 -1.555351 -0.206454 -0.134780 11 6 0 -0.883255 -1.559373 0.254225 12 6 0 -1.436222 0.798076 1.034080 13 6 0 -3.029949 -0.451155 -0.476843 14 6 0 -0.800259 -2.502905 -0.946778 15 6 0 0.480488 -1.380397 0.864376 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507679 -0.230940 -1.770222 18 6 0 2.651607 -0.963626 1.052155 19 6 0 -5.296487 -1.126417 0.164182 20 6 0 -4.838472 -0.441986 -2.116404 21 6 0 -3.143246 2.630363 1.400131 22 6 0 2.402605 -1.301816 2.359311 23 6 0 -5.711752 -0.886717 -1.136788 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694763 3.745800 -0.308710 26 6 0 5.109999 -0.509790 1.272893 27 6 0 4.036729 -0.229566 -0.871135 28 6 0 6.322516 -0.131771 0.722085 29 6 0 5.244372 0.149939 -1.433826 30 6 0 6.396698 0.200974 -0.638267 31 6 0 7.645469 0.591180 -1.211230 32 1 0 -1.524012 -2.012518 1.016867 33 1 0 -0.379406 1.029942 1.189494 34 1 0 -1.852703 0.390276 1.955064 35 1 0 -0.145845 -2.084451 -1.712898 36 1 0 -1.791228 -2.664025 -1.378808 37 1 0 -0.399242 -3.470723 -0.634999 38 1 0 -1.068411 1.252706 -1.303735 39 1 0 -2.801789 0.108827 -2.519677 40 1 0 -5.983362 -1.475474 0.925898 41 1 0 -5.196851 -0.267892 -3.124660 42 1 0 -3.555723 2.243187 2.321521 43 1 0 3.085089 -1.341513 3.196199 44 1 0 -2.716514 4.514516 -1.069099 45 1 0 5.073541 -0.764586 2.326802 46 1 0 3.139919 -0.270879 -1.478765 47 1 0 7.214237 -0.092751 1.338433 48 1 0 5.301349 0.407563 -2.486089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595126 4.267119 6.292463 0.000000 5 N 5.055910 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332812 8.712129 3.122985 4.815572 7 N 5.912198 4.734293 6.521271 2.772882 1.349577 8 N 7.136050 4.963738 6.344697 4.780257 2.187867 9 N 9.345860 12.855687 15.789337 9.556298 11.125818 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369500 4.135282 2.417631 2.906574 14 C 3.918416 4.078986 6.374926 2.818969 5.020914 15 C 1.746932 4.142383 7.832485 3.015991 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254756 9.968648 4.388114 5.657662 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808899 6.070226 4.200050 1.340778 22 C 1.710429 6.002458 10.143826 5.124282 5.859808 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636038 11.128796 5.189852 6.622875 25 C 7.053721 5.364572 6.576724 4.013808 2.088021 26 C 4.698071 8.708945 12.423356 6.535641 7.699211 27 C 4.973003 8.083983 11.083470 4.944723 6.771818 28 C 6.072587 9.988696 13.530158 7.465367 8.733273 29 C 6.289889 9.446854 12.305431 6.114136 7.924319 30 C 6.761257 10.325263 13.481426 7.288101 8.838266 31 C 8.185532 11.716894 14.742039 8.515699 10.081133 32 H 2.767224 2.329097 6.072289 3.303053 4.099014 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939817 6.928043 2.532643 5.191266 36 H 4.786749 3.886277 5.438056 3.107207 5.164712 37 H 3.830542 4.584622 7.059772 3.847753 5.932864 38 H 5.192017 4.597767 6.379200 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324308 3.846037 40 H 6.933697 2.569917 2.608268 5.837284 5.206702 41 H 8.351582 5.192123 2.596954 4.754446 5.441588 42 H 5.843713 3.436315 6.098993 4.874896 2.130430 43 H 2.445228 6.812806 11.103298 6.168659 6.683604 44 H 7.988067 6.365395 7.067431 4.607548 3.129264 45 H 4.428415 8.666786 12.651796 7.013059 7.895186 46 H 4.905288 7.481565 10.171308 4.051953 6.173092 47 H 6.770904 10.836241 14.517116 8.492508 9.609359 48 H 7.114108 9.936755 12.434230 6.290362 8.272183 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966899 2.252643 0.000000 9 N 7.608832 10.738318 12.739441 0.000000 10 C 3.231797 2.969041 4.488289 10.393230 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589144 2.425797 3.605261 10.456607 1.545803 13 C 4.669999 3.409156 4.386778 11.831902 1.533403 14 C 3.018414 5.376603 7.010245 10.085078 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296378 4.661411 12.931006 2.574527 17 C 5.495851 3.687966 4.700326 12.223318 2.546930 18 C 1.376571 5.989048 7.757362 6.861708 4.436284 19 C 6.849445 5.215234 5.204196 14.225849 3.864169 20 C 6.830502 4.712960 5.236658 13.575007 3.842030 21 C 6.061163 2.196960 1.323656 12.320770 3.595121 22 C 2.314019 6.459331 7.932028 7.769449 4.804761 23 C 7.391512 5.363711 5.451025 14.495590 4.329254 24 C 2.453373 6.717382 8.618586 5.392281 5.550729 25 C 6.404675 1.322755 1.352588 11.785569 4.116895 26 C 3.743710 7.842116 9.627320 4.830638 6.819124 27 C 2.828655 6.601413 8.684992 4.831126 5.640400 28 C 4.877713 8.717945 10.571796 3.509255 7.924683 29 C 4.213764 7.615907 9.717700 3.509376 6.931867 30 C 5.070246 8.620719 10.617593 2.590961 7.978383 31 C 6.464513 9.759836 11.764034 1.162684 9.297853 32 H 3.327743 4.958996 6.082811 10.933893 2.142228 33 H 2.975688 2.731236 4.161859 9.485934 2.159913 34 H 4.070065 3.300896 3.916529 11.136664 2.193617 35 H 2.788831 5.287868 7.162272 9.302657 2.829140 36 H 4.056949 5.499280 6.959496 11.051016 2.764578 37 H 3.249712 6.381141 7.969547 10.118000 3.498893 38 H 3.790145 1.920709 4.050613 9.743702 1.932024 39 H 5.269197 3.536690 4.938843 11.522509 2.709380 40 H 7.581394 6.052061 5.759785 15.064888 4.726809 41 H 7.572042 5.288362 5.822234 13.983817 4.712078 42 H 6.412316 3.226026 2.152757 12.924696 4.004453 43 H 3.358086 7.318105 8.674030 7.740842 5.823871 44 H 7.107217 2.102387 2.149581 11.951700 4.950637 45 H 4.108536 8.202029 9.821750 5.631443 7.093174 46 H 2.446980 5.922998 8.084851 5.650215 4.884261 47 H 5.844445 9.635571 11.407884 3.492276 8.893198 48 H 4.842406 7.804171 9.969429 3.492706 7.274614 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812297 4.486718 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451322 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450323 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431821 22 C 3.910831 4.571912 6.187086 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174063 6.526272 24 C 4.938688 5.581606 7.045898 5.325875 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679862 8.326089 6.620468 4.728341 27 C 5.219296 5.885498 7.081137 5.345114 4.121075 28 C 7.360712 7.820484 9.434407 7.690339 5.975668 29 C 6.581723 7.151293 8.351139 6.619092 5.506202 30 C 7.542750 8.031682 9.450556 7.694306 6.305570 31 C 8.916926 9.357422 10.751295 8.998535 7.715712 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746069 39 H 3.762738 3.868983 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086773 2.870214 3.920045 6.387468 5.616461 43 H 4.944738 5.449299 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818362 8.580514 6.945475 4.859429 46 H 4.566114 5.328989 6.253288 4.559600 3.714016 47 H 8.300353 8.701532 10.409949 8.675436 6.872128 48 H 7.044678 7.611765 8.613071 6.933248 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814649 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286140 6.827749 4.503044 4.967809 22 C 6.654630 7.289120 1.372965 8.007832 8.555965 23 C 2.367528 2.385209 8.645412 1.386515 1.385659 24 C 7.918058 7.797895 1.469648 9.267845 9.165726 25 C 4.878311 4.314083 7.253572 5.543563 5.039920 26 C 9.117095 9.143450 2.509658 10.483530 10.510186 27 C 8.136412 7.597792 2.481219 9.433193 8.964653 28 C 10.316843 10.141704 3.778426 11.674836 11.520457 29 C 9.457604 8.766792 3.760660 10.737431 10.123243 30 C 10.474945 9.978204 4.270776 11.795612 11.350213 31 C 11.821734 11.197369 5.699034 13.127685 12.559282 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630456 5.466153 5.742717 34 H 2.891524 4.123422 4.789270 4.167405 5.117063 35 H 4.547006 3.839364 4.089927 5.565103 4.988112 36 H 3.345347 3.003217 5.342257 4.126972 3.842812 37 H 4.526215 4.631123 4.294147 5.487938 5.574457 38 H 4.015139 2.892896 4.929592 5.068691 4.212574 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678401 4.781838 7.101118 4.363324 5.343293 43 H 7.573202 8.328464 2.219827 8.915729 9.582053 44 H 5.764071 4.861776 7.957792 6.324346 5.492400 45 H 9.227909 9.524060 2.744105 10.599308 10.867114 46 H 7.388458 6.654104 2.669064 8.637370 8.005660 47 H 11.240169 11.164333 4.653813 12.608154 12.542953 48 H 9.807958 8.861102 4.628225 11.031372 10.182062 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040142 8.845214 0.000000 24 C 7.831962 2.536957 9.801345 0.000000 25 C 2.089372 7.653753 5.590004 7.959531 0.000000 26 C 8.831353 3.022845 11.093193 1.402964 9.029165 27 C 8.055425 3.775694 9.774216 1.402382 7.837910 28 C 9.883814 4.406271 12.200367 2.424425 9.869621 29 C 9.194344 4.956927 11.009067 2.425332 8.787831 30 C 10.053235 5.215040 12.167422 2.801321 9.763660 31 C 11.286002 6.619654 13.438939 4.229598 10.848344 32 H 4.932053 4.210175 4.841779 5.685542 6.023790 33 H 3.200707 3.813811 6.125282 4.665769 3.870579 34 H 2.644133 4.597199 5.107105 6.059898 4.134403 35 H 6.395688 4.867238 5.722394 4.890385 6.516176 36 H 6.130333 5.780777 4.311369 6.390269 6.561047 37 H 6.992464 4.639008 5.928882 5.348562 7.579847 38 H 3.676108 5.656098 5.115234 5.628947 3.138568 39 H 4.673288 7.271874 3.372147 7.420733 4.257628 40 H 5.014882 8.509363 2.162193 9.983306 6.292920 41 H 5.752469 9.428397 2.144692 9.837587 5.504520 42 H 1.081204 6.933263 5.138547 8.219865 3.149161 43 H 7.602225 1.080621 9.816621 2.946992 8.460014 44 H 3.135160 8.472844 6.176516 8.523592 1.081474 45 H 8.938680 2.724624 11.328457 2.165072 9.361413 46 H 7.495559 4.041942 8.879655 2.146511 7.179572 47 H 10.709651 5.065159 13.184775 3.407462 10.753411 48 H 9.557967 5.899373 11.170684 3.408667 8.934350 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701868 5.033368 6.817904 6.267623 7.067071 34 H 7.053701 6.561784 8.284141 7.868343 8.649499 35 H 6.246471 4.652213 7.182047 5.841646 7.013050 36 H 7.700596 6.336355 8.755507 7.577671 8.706248 37 H 6.539030 5.498972 7.627078 6.752607 7.724388 38 H 6.922294 5.333547 7.787588 6.409700 7.568147 39 H 8.795605 7.042551 9.686065 8.119204 9.389375 40 H 11.140718 10.255916 12.380699 11.587592 12.590591 41 H 11.208396 9.504675 12.145444 10.585492 11.866439 42 H 9.152772 8.599586 10.284854 9.794181 10.582139 43 H 2.913954 4.322644 4.250370 5.322036 5.296145 44 H 9.590770 8.255409 10.319902 9.086158 10.091724 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387766 3.255224 0.000000 34 H 10.014043 2.600321 1.779291 0.000000 35 H 8.253197 3.058780 4.263552 4.742529 0.000000 36 H 9.983771 2.497023 4.715379 4.521862 1.776177 37 H 9.030420 2.473890 4.856454 4.871169 1.774211 38 H 8.739444 4.031682 2.596255 3.461022 3.486426 39 H 10.539919 4.317402 4.524858 4.582934 3.537711 40 H 13.949316 4.492492 6.144177 4.647854 6.435114 41 H 13.012471 5.803939 6.595762 6.117198 5.550281 42 H 11.860698 4.892953 3.583634 2.543196 6.828781 43 H 6.630067 5.142330 4.653321 5.377853 5.923692 44 H 11.080770 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852216 7.031697 6.730766 46 H 4.595074 5.568998 4.604062 6.095456 3.760333 47 H 2.674790 8.952425 7.677633 9.100712 8.212692 48 H 2.674674 8.044443 6.794722 8.420488 6.039858 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406569 0.000000 40 H 4.929331 6.131868 6.047394 4.950192 0.000000 41 H 4.515277 6.282801 4.761513 2.498849 4.299288 42 H 6.394263 7.166110 4.506690 5.344259 4.655065 43 H 6.816025 5.599302 6.650635 8.332470 9.349279 44 H 7.244550 8.325997 3.662062 4.639131 7.108606 45 H 8.028977 6.785780 7.414435 9.288274 11.167945 46 H 5.482093 4.845266 4.479061 6.044135 9.511451 47 H 9.751577 8.559801 8.797362 10.735289 13.276247 48 H 7.808033 7.138934 6.533458 8.108713 11.938684 41 42 43 44 45 41 H 0.000000 42 H 6.217693 0.000000 43 H 10.473608 7.597073 0.000000 44 H 5.766180 4.166474 9.281402 0.000000 45 H 11.638132 9.138431 2.245582 10.004300 0.000000 46 H 8.497689 8.099032 4.796306 7.574010 4.297090 47 H 13.190337 11.064136 4.696867 11.209056 2.451696 48 H 10.539271 10.243552 6.345035 9.119268 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2634785179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3378 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2847 1664. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000459 -0.000002927 -0.000001889 2 9 0.000000292 -0.000002230 -0.000000747 3 9 -0.000000117 0.000001189 -0.000000225 4 8 -0.000000149 0.000001377 0.000000544 5 7 0.000000011 -0.000001038 0.000002685 6 7 0.000000175 -0.000000183 -0.000001284 7 7 -0.000000250 0.000000282 0.000003471 8 7 -0.000000114 -0.000001085 0.000004778 9 7 -0.000000281 0.000002465 0.000000011 10 6 -0.000000019 0.000000080 0.000000045 11 6 0.000000139 -0.000000397 -0.000001571 12 6 0.000000066 -0.000001278 0.000001184 13 6 -0.000000023 0.000000336 0.000000007 14 6 0.000000026 0.000001019 -0.000002659 15 6 0.000000224 -0.000000955 -0.000001517 16 6 0.000000086 -0.000000821 -0.000000334 17 6 -0.000000256 0.000001782 0.000000251 18 6 0.000000160 -0.000001059 -0.000001314 19 6 0.000000084 -0.000000544 -0.000000498 20 6 -0.000000274 0.000002082 0.000000254 21 6 -0.000000012 -0.000001810 0.000003516 22 6 0.000000409 -0.000002541 -0.000001765 23 6 -0.000000063 0.000000924 -0.000000173 24 6 0.000000067 -0.000000340 -0.000001040 25 6 -0.000000309 0.000000141 0.000004821 26 6 0.000000172 -0.000001162 -0.000001172 27 6 -0.000000099 0.000001250 -0.000000664 28 6 0.000000096 -0.000000451 -0.000000895 29 6 -0.000000178 0.000001977 -0.000000388 30 6 -0.000000099 0.000001116 -0.000000509 31 6 -0.000000228 0.000001852 -0.000000206 32 1 0.000000241 -0.000001296 -0.000001983 33 1 0.000000119 -0.000001424 0.000001337 34 1 0.000000217 -0.000002398 0.000000822 35 1 -0.000000087 0.000001939 -0.000002263 36 1 -0.000000026 0.000001446 -0.000002709 37 1 0.000000135 0.000000678 -0.000003807 38 1 -0.000000266 0.000001385 0.000001707 39 1 -0.000000331 0.000002686 0.000000599 40 1 0.000000212 -0.000001463 -0.000000797 41 1 -0.000000390 0.000003220 0.000000497 42 1 0.000000142 -0.000002920 0.000003179 43 1 0.000000479 -0.000003494 -0.000001843 44 1 -0.000000431 0.000001008 0.000005658 45 1 0.000000355 -0.000002374 -0.000001429 46 1 -0.000000185 0.000001880 -0.000000613 47 1 0.000000179 -0.000001102 -0.000000953 48 1 -0.000000356 0.000003177 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001528 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 0.000000022 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -4.55D-12 DEPred=-2.16D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-9.51236059D-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: 0.53718 0.46282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 0.00000 -0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 0.00000 0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 -0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 -0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 -0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04284 0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 -0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 -0.00000 -0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 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0.00000 0.00000 -0.73110 D7 1.39008 0.00000 -0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D10 -0.98433 0.00000 0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 0.00000 0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 0.00000 0.00000 -0.00001 -0.00000 2.11272 D14 -2.08401 -0.00000 0.00000 -0.00001 -0.00000 -2.08402 D15 -0.02478 0.00000 0.00000 -0.00001 -0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 0.00000 -0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 0.00000 -3.13787 D24 0.00519 -0.00000 -0.00000 -0.00000 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-0.00000 -3.06557 D43 1.13311 0.00000 0.00000 -0.00000 -0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 -0.00000 -0.00000 -0.96792 D45 -0.95905 -0.00000 0.00000 -0.00000 -0.00000 -0.95905 D46 -3.04356 -0.00000 0.00000 -0.00000 -0.00000 -3.04356 D47 1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09614 0.00000 0.00000 -0.00000 -0.00000 -3.09614 D49 0.04932 0.00000 0.00000 -0.00000 -0.00000 0.04932 D50 1.12639 0.00000 0.00000 -0.00000 -0.00000 1.12639 D51 -2.01134 0.00000 0.00000 -0.00000 -0.00000 -2.01134 D52 -0.98666 -0.00000 0.00000 -0.00000 -0.00000 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00000 -0.00000 2.15880 D54 1.12699 0.00000 -0.00000 0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 -0.00000 0.00000 -0.00000 -0.97566 D56 -3.06429 0.00000 -0.00000 0.00000 -0.00000 -3.06429 D57 -1.06934 -0.00000 -0.00000 0.00000 0.00000 -1.06934 D58 3.11120 -0.00000 -0.00000 0.00000 0.00000 3.11120 D59 1.02258 -0.00000 -0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 -0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 -0.00000 0.00000 -0.00000 1.06334 D62 -1.02528 0.00000 -0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00001 -0.00001 -0.00000 1.91645 D64 -1.25246 0.00000 0.00001 -0.00001 -0.00000 -1.25246 D65 -2.18634 0.00000 0.00001 -0.00001 -0.00000 -2.18634 D66 0.92794 0.00000 0.00001 -0.00001 -0.00000 0.92793 D67 -0.12142 0.00000 0.00001 -0.00001 -0.00000 -0.12142 D68 2.99286 0.00000 0.00001 -0.00001 -0.00000 2.99286 D69 -0.00192 0.00000 0.00000 -0.00000 0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 0.00000 3.14062 D71 3.13597 -0.00000 -0.00000 0.00000 0.00000 3.13597 D72 -0.00468 -0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 -0.00000 0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 -0.00000 0.00000 -0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12424 0.00000 0.00002 0.00001 0.00003 -3.12422 D90 0.01753 0.00000 0.00002 0.00001 0.00003 0.01755 D91 0.01573 0.00000 0.00002 0.00001 0.00003 0.01576 D92 -3.12568 0.00000 0.00002 0.00001 0.00003 -3.12566 D93 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D106 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.688940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699189 2.560514 2 9 0 -3.564201 -1.141140 1.726116 3 9 0 -6.997824 -1.095860 -1.446829 4 8 0 -0.865135 0.299105 -1.248618 5 7 0 -2.138686 2.031013 0.744903 6 7 0 1.551831 -1.018684 0.226078 7 7 0 -1.836904 2.740397 -0.362825 8 7 0 -3.519360 3.728117 0.763298 9 7 0 8.662033 0.908774 -1.677666 10 6 0 -1.555351 -0.206454 -0.134778 11 6 0 -0.883254 -1.559372 0.254231 12 6 0 -1.436224 0.798078 1.034081 13 6 0 -3.029948 -0.451156 -0.476843 14 6 0 -0.800259 -2.502907 -0.946770 15 6 0 0.480489 -1.380394 0.864382 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507676 -0.230943 -1.770222 18 6 0 2.651607 -0.963624 1.052158 19 6 0 -5.296486 -1.126418 0.164180 20 6 0 -4.838469 -0.441990 -2.116406 21 6 0 -3.143252 2.630363 1.400122 22 6 0 2.402606 -1.301809 2.359316 23 6 0 -5.711750 -0.886720 -1.136791 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694762 3.745800 -0.308718 26 6 0 5.110006 -0.509817 1.272886 27 6 0 4.036721 -0.229540 -0.871128 28 6 0 6.322522 -0.131798 0.722077 29 6 0 5.244364 0.149966 -1.433821 30 6 0 6.396696 0.200975 -0.638270 31 6 0 7.645466 0.591180 -1.211235 32 1 0 -1.524012 -2.012515 1.016874 33 1 0 -0.379408 1.029944 1.189497 34 1 0 -1.852707 0.390280 1.955065 35 1 0 -0.145844 -2.084455 -1.712890 36 1 0 -1.791227 -2.664028 -1.378799 37 1 0 -0.399242 -3.470724 -0.634988 38 1 0 -1.068407 1.252705 -1.303733 39 1 0 -2.801785 0.108824 -2.519677 40 1 0 -5.983362 -1.475475 0.925895 41 1 0 -5.196846 -0.267897 -3.124663 42 1 0 -3.555733 2.243188 2.321510 43 1 0 3.085090 -1.341501 3.196204 44 1 0 -2.716510 4.514514 -1.069107 45 1 0 5.073555 -0.764636 2.326790 46 1 0 3.139906 -0.270833 -1.478752 47 1 0 7.214249 -0.092800 1.338417 48 1 0 5.301335 0.407610 -2.486079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744713 4.675404 0.000000 4 O 4.595124 4.267119 6.292463 0.000000 5 N 5.055909 3.613506 6.179988 2.931819 0.000000 6 N 2.560020 5.332813 8.712129 3.122983 4.815573 7 N 5.912195 4.734296 6.521275 2.772882 1.349577 8 N 7.136050 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855687 15.789331 9.556292 11.125816 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078983 6.374924 2.818970 5.020914 15 C 1.746932 4.142384 7.832485 3.015989 4.302563 16 C 5.222131 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254758 9.968648 4.388112 5.657664 19 C 6.530303 2.332525 2.343253 4.864667 4.503145 20 C 7.395837 4.108229 2.353443 4.133964 4.646683 21 C 5.937861 3.808898 6.070221 4.200048 1.340778 22 C 1.710429 6.002461 10.143828 5.124280 5.859809 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128794 5.189849 6.622877 25 C 7.053720 5.364574 6.576725 4.013807 2.088021 26 C 4.698071 8.708952 12.423359 6.535644 7.699228 27 C 4.973002 8.083978 11.083462 4.944710 6.771802 28 C 6.072588 9.988702 13.530159 7.465369 8.733287 29 C 6.289889 9.446850 12.305422 6.114124 7.924304 30 C 6.761257 10.325263 13.481422 7.288096 8.838266 31 C 8.185532 11.716894 14.742034 8.515694 10.081132 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256701 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344582 3.353684 2.058709 35 H 4.383501 4.939815 6.928040 2.532644 5.191266 36 H 4.786750 3.886273 5.438054 3.107209 5.164711 37 H 3.830543 4.584620 7.059770 3.847754 5.932864 38 H 5.192014 4.597767 6.379202 0.976581 2.438886 39 H 6.457621 4.491152 4.495443 2.324309 3.846036 40 H 6.933700 2.569917 2.608268 5.837285 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441587 42 H 5.843717 3.436312 6.098984 4.874894 2.130430 43 H 2.445228 6.812810 11.103300 6.168655 6.683604 44 H 7.988065 6.365397 7.067434 4.607547 3.129264 45 H 4.428415 8.666798 12.651802 7.013068 7.895216 46 H 4.905286 7.481555 10.171296 4.051931 6.173060 47 H 6.770905 10.836250 14.517119 8.492513 9.609382 48 H 7.114108 9.936747 12.434218 6.290344 8.272157 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966901 2.252643 0.000000 9 N 7.608831 10.738312 12.739441 0.000000 10 C 3.231797 2.969042 4.488288 10.393228 0.000000 11 C 2.494550 4.447272 5.930072 10.046715 1.559945 12 C 3.589146 2.425797 3.605261 10.456607 1.545803 13 C 4.669999 3.409158 4.386775 11.831898 1.533403 14 C 3.018413 5.376603 7.010243 10.085076 2.550135 15 C 1.298477 4.884390 6.488906 8.867918 2.553644 16 C 5.520078 4.296381 4.661409 12.931003 2.574527 17 C 5.495850 3.687968 4.700321 12.223312 2.546930 18 C 1.376571 5.989047 7.757365 6.861708 4.436284 19 C 6.849445 5.215237 5.204194 14.225845 3.864169 20 C 6.830501 4.712963 5.236653 13.575000 3.842030 21 C 6.061166 2.196960 1.323656 12.320772 3.595119 22 C 2.314019 6.459329 7.932031 7.769449 4.804761 23 C 7.391511 5.363714 5.451022 14.495585 4.329254 24 C 2.453373 6.717380 8.618589 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785564 4.116895 26 C 3.743709 7.842130 9.627342 4.830638 6.819129 27 C 2.828654 6.601392 8.684973 4.831126 5.640391 28 C 4.877712 8.717956 10.571815 3.509255 7.924686 29 C 4.213763 7.615887 9.717683 3.509376 6.931859 30 C 5.070245 8.620715 10.617594 2.590961 7.978381 31 C 6.464512 9.759830 11.764034 1.162684 9.297850 32 H 3.327743 4.958996 6.082810 10.933892 2.142228 33 H 2.975692 2.731235 4.161860 9.485936 2.159913 34 H 4.070068 3.300896 3.916529 11.136667 2.193617 35 H 2.788829 5.287869 7.162270 9.302654 2.829140 36 H 4.056948 5.499281 6.959493 11.051013 2.764578 37 H 3.249711 6.381142 7.969545 10.117998 3.498893 38 H 3.790143 1.920709 4.050612 9.743695 1.932024 39 H 5.269195 3.536691 4.938838 11.522501 2.709380 40 H 7.581395 6.052064 5.759784 15.064886 4.726809 41 H 7.572040 5.288364 5.822228 13.983809 4.712078 42 H 6.412321 3.226026 2.152757 12.924701 4.004451 43 H 3.358086 7.318101 8.674031 7.740843 5.823870 44 H 7.107216 2.102387 2.149581 11.951692 4.950637 45 H 4.108536 8.202057 9.821788 5.631443 7.093185 46 H 2.446979 5.922959 8.084814 5.650215 4.884245 47 H 5.844445 9.635591 11.407915 3.492276 8.893205 48 H 4.842405 7.804138 9.969397 3.492706 7.274602 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812295 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672444 4.451324 5.905974 4.275568 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896380 2.530849 3.609929 6.111299 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174061 6.526272 24 C 4.938687 5.581608 7.045897 5.325873 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679876 8.326094 6.620461 4.728341 27 C 5.219295 5.885486 7.081129 5.345119 4.121074 28 C 7.360711 7.820496 9.434410 7.690333 5.975667 29 C 6.581721 7.151283 8.351131 6.619095 5.506201 30 C 7.542749 8.031683 9.450553 7.694304 6.305569 31 C 8.916924 9.357422 10.751291 8.998533 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537447 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605984 6.464843 41 H 5.629557 5.707340 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920040 6.387465 5.616463 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818386 8.580523 6.945464 4.859429 46 H 4.566112 5.328965 6.253274 4.559612 3.714014 47 H 8.300352 8.701550 10.409955 8.675427 6.872127 48 H 7.044676 7.611747 8.613059 6.933255 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286135 6.827753 4.503040 4.967804 22 C 6.654632 7.289120 1.372965 8.007834 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797892 1.469647 9.267845 9.165723 25 C 4.878313 4.314082 7.253572 5.543564 5.039920 26 C 9.117100 9.143452 2.509658 10.483535 10.510188 27 C 8.136406 7.597783 2.481219 9.433187 8.964645 28 C 10.316847 10.141705 3.778426 11.674839 11.520457 29 C 9.457597 8.766782 3.760659 10.737424 10.123233 30 C 10.474944 9.978199 4.270776 11.795610 11.350208 31 C 11.821732 11.197363 5.699034 13.127682 12.559276 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630459 5.466153 5.742717 34 H 2.891523 4.123422 4.789274 4.167404 5.117062 35 H 4.547004 3.839363 4.089926 5.565100 4.988110 36 H 3.345344 3.003217 5.342256 4.126968 3.842811 37 H 4.526214 4.631123 4.294146 5.487936 5.574457 38 H 4.015140 2.892897 4.929589 5.068693 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917852 3.400511 1.084124 42 H 3.678396 4.781831 7.101124 4.363317 5.343285 43 H 7.573204 8.328463 2.219827 8.915731 9.582053 44 H 5.764073 4.861776 7.957791 6.324349 5.492402 45 H 9.227919 9.524067 2.744105 10.599317 10.867120 46 H 7.388446 6.654089 2.669063 8.637359 8.005646 47 H 11.240176 11.164336 4.653813 12.608160 12.542956 48 H 9.807948 8.861088 4.628224 11.031361 10.182048 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831966 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590005 7.959531 0.000000 26 C 8.831375 3.022846 11.093196 1.402964 9.029183 27 C 8.055410 3.775693 9.774208 1.402382 7.837888 28 C 9.883833 4.406271 12.200369 2.424425 9.869636 29 C 9.194330 4.956927 11.009058 2.425332 8.787809 30 C 10.053238 5.215040 12.167418 2.801321 9.763657 31 C 11.286004 6.619655 13.438934 4.229597 10.848340 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200709 3.813811 6.125282 4.665772 3.870579 34 H 2.644134 4.597203 5.107104 6.059902 4.134403 35 H 6.395686 4.867237 5.722391 4.890383 6.516176 36 H 6.130330 5.780777 4.311367 6.390267 6.561046 37 H 6.992462 4.639008 5.928880 5.348560 7.579847 38 H 3.676106 5.656094 5.115236 5.628944 3.138567 39 H 4.673283 7.271873 3.372147 7.420730 4.257626 40 H 5.014880 8.509366 2.162193 9.983307 6.292922 41 H 5.752464 9.428397 2.144692 9.837584 5.504519 42 H 1.081204 6.933270 5.138539 8.219872 3.149161 43 H 7.602228 1.080621 9.816622 2.946992 8.460012 44 H 3.135160 8.472842 6.176518 8.523590 1.081474 45 H 8.938716 2.724625 11.328464 2.165072 9.361446 46 H 7.495527 4.041941 8.879643 2.146511 7.179531 47 H 10.709680 5.065160 13.184779 3.407462 10.753436 48 H 9.557941 5.899373 11.170671 3.408667 8.934314 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701884 5.033356 6.817918 6.267613 7.067073 34 H 7.053716 6.561776 8.284153 7.868336 8.649502 35 H 6.246464 4.652218 7.182040 5.841649 7.013048 36 H 7.700589 6.336359 8.755501 7.577673 8.706246 37 H 6.539018 5.498982 7.627068 6.752615 7.724387 38 H 6.922300 5.333529 7.787592 6.409683 7.568141 39 H 8.795606 7.042540 9.686065 8.119193 9.389369 40 H 11.140723 10.255911 12.380703 11.587586 12.590589 41 H 11.208397 9.504665 12.145443 10.585482 11.866433 42 H 9.152796 8.599574 10.284876 9.794171 10.582144 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590786 8.255384 10.319915 9.086133 10.091718 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387767 3.255223 0.000000 34 H 10.014046 2.600320 1.779291 0.000000 35 H 8.253194 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521860 1.776177 37 H 9.030418 2.473889 4.856455 4.871169 1.774211 38 H 8.739437 4.031682 2.596254 3.461021 3.486426 39 H 10.539912 4.317404 4.524858 4.582934 3.537711 40 H 13.949314 4.492493 6.144177 4.647853 6.435111 41 H 13.012464 5.803941 6.595762 6.117197 5.550280 42 H 11.860703 4.892951 3.583637 2.543196 6.828779 43 H 6.630068 5.142331 4.653319 5.377856 5.923692 44 H 11.080762 6.955249 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852244 7.031722 6.730755 46 H 4.595074 5.568998 4.604036 6.095437 3.760346 47 H 2.674790 8.952424 7.677654 9.100731 8.212682 48 H 2.674674 8.044442 6.794704 8.420474 6.039865 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164101 4.705043 2.406570 0.000000 40 H 4.929328 6.131866 6.047395 4.950192 0.000000 41 H 4.515277 6.282801 4.761515 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344253 4.655059 43 H 6.816026 5.599303 6.650630 8.332469 9.349282 44 H 7.244551 8.325996 3.662061 4.639130 7.108609 45 H 8.028967 6.785760 7.414449 9.288280 11.167955 46 H 5.482102 4.845287 4.479029 6.044118 9.511441 47 H 9.751568 8.559786 8.797371 10.735291 13.276253 48 H 7.808039 7.138949 6.533433 8.108696 11.938675 41 42 43 44 45 41 H 0.000000 42 H 6.217685 0.000000 43 H 10.473608 7.597079 0.000000 44 H 5.766181 4.166474 9.281398 0.000000 45 H 11.638137 9.138470 2.245583 10.004332 0.000000 46 H 8.497674 8.099004 4.796306 7.573966 4.297090 47 H 13.190338 11.064168 4.696869 11.209080 2.451697 48 H 10.539255 10.243530 6.345035 9.119227 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636494403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000431 -0.000002911 -0.000001905 2 9 0.000000296 -0.000002231 -0.000000715 3 9 -0.000000106 0.000001186 -0.000000227 4 8 -0.000000235 0.000001351 0.000000552 5 7 -0.000000026 -0.000001033 0.000002742 6 7 0.000000101 -0.000000151 -0.000001209 7 7 -0.000000198 0.000000264 0.000003433 8 7 -0.000000114 -0.000001157 0.000004850 9 7 -0.000000313 0.000002455 0.000000027 10 6 0.000000016 0.000000013 0.000000079 11 6 0.000000100 -0.000000378 -0.000001569 12 6 0.000000067 -0.000001314 0.000001226 13 6 -0.000000010 0.000000345 0.000000006 14 6 0.000000033 0.000001000 -0.000002643 15 6 0.000000211 -0.000001001 -0.000001567 16 6 0.000000105 -0.000000802 -0.000000418 17 6 -0.000000226 0.000001774 0.000000294 18 6 0.000000207 -0.000001069 -0.000001361 19 6 0.000000096 -0.000000548 -0.000000494 20 6 -0.000000248 0.000002094 0.000000243 21 6 -0.000000027 -0.000001762 0.000003549 22 6 0.000000391 -0.000002576 -0.000001736 23 6 -0.000000108 0.000000922 -0.000000155 24 6 0.000000102 -0.000000328 -0.000001056 25 6 -0.000000322 0.000000172 0.000004790 26 6 0.000000144 -0.000001149 -0.000001167 27 6 -0.000000116 0.000001222 -0.000000668 28 6 0.000000093 -0.000000467 -0.000000752 29 6 -0.000000307 0.000001941 -0.000000475 30 6 -0.000000169 0.000001104 -0.000000472 31 6 0.000000002 0.000001913 -0.000000311 32 1 0.000000254 -0.000001286 -0.000002000 33 1 0.000000081 -0.000001394 0.000001331 34 1 0.000000224 -0.000002378 0.000000811 35 1 -0.000000090 0.000001939 -0.000002263 36 1 -0.000000013 0.000001443 -0.000002707 37 1 0.000000137 0.000000682 -0.000003818 38 1 -0.000000255 0.000001417 0.000001664 39 1 -0.000000334 0.000002688 0.000000596 40 1 0.000000216 -0.000001465 -0.000000796 41 1 -0.000000395 0.000003226 0.000000484 42 1 0.000000172 -0.000002908 0.000003131 43 1 0.000000486 -0.000003485 -0.000001846 44 1 -0.000000431 0.000001020 0.000005638 45 1 0.000000363 -0.000002337 -0.000001433 46 1 -0.000000149 0.000001865 -0.000000601 47 1 0.000000199 -0.000001067 -0.000000945 48 1 -0.000000333 0.000003160 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001527 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 0.000000027 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= 4.18D-11 DEPred=-5.69D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.26232161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47708 0.52292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 0.00000 -0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 -0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 0.00000 1.91999 A33 1.89949 0.00000 -0.00000 0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 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3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000011 0.000004 NO Predicted change in Energy=-4.279236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699207 2.560506 2 9 0 -3.564198 -1.141135 1.726119 3 9 0 -6.997830 -1.095852 -1.446816 4 8 0 -0.865138 0.299100 -1.248626 5 7 0 -2.138678 2.031012 0.744899 6 7 0 1.551830 -1.018686 0.226075 7 7 0 -1.836902 2.740393 -0.362832 8 7 0 -3.519346 3.728121 0.763302 9 7 0 8.662031 0.908792 -1.677654 10 6 0 -1.555351 -0.206457 -0.134783 11 6 0 -0.883256 -1.559377 0.254225 12 6 0 -1.436218 0.798076 1.034075 13 6 0 -3.029949 -0.451156 -0.476843 14 6 0 -0.800262 -2.502911 -0.946776 15 6 0 0.480487 -1.380401 0.864377 16 6 0 -3.962136 -0.902167 0.458142 17 6 0 -3.507681 -0.230945 -1.770222 18 6 0 2.651605 -0.963630 1.052155 19 6 0 -5.296487 -1.126411 0.164188 20 6 0 -4.838475 -0.441989 -2.116401 21 6 0 -3.143238 2.630367 1.400124 22 6 0 2.402604 -1.301825 2.359311 23 6 0 -5.711754 -0.886715 -1.136783 24 6 0 3.948690 -0.565169 0.487651 25 6 0 -2.694755 3.745799 -0.308721 26 6 0 5.110000 -0.509803 1.272891 27 6 0 4.036723 -0.229549 -0.871129 28 6 0 6.322516 -0.131780 0.722085 29 6 0 5.244366 0.149961 -1.433819 30 6 0 6.396694 0.200983 -0.638263 31 6 0 7.645464 0.591194 -1.211225 32 1 0 -1.524014 -2.012519 1.016868 33 1 0 -0.379401 1.029940 1.189487 34 1 0 -1.852698 0.390279 1.955061 35 1 0 -0.145847 -2.084459 -1.712896 36 1 0 -1.791231 -2.664029 -1.378806 37 1 0 -0.399247 -3.470728 -0.634995 38 1 0 -1.068410 1.252700 -1.303742 39 1 0 -2.801791 0.108819 -2.519679 40 1 0 -5.983362 -1.475465 0.925906 41 1 0 -5.196855 -0.267898 -3.124658 42 1 0 -3.555713 2.243194 2.321516 43 1 0 3.085089 -1.341522 3.196199 44 1 0 -2.716506 4.514512 -1.069111 45 1 0 5.073545 -0.764614 2.326797 46 1 0 3.139911 -0.270853 -1.478757 47 1 0 7.214240 -0.092771 1.338430 48 1 0 5.301340 0.407598 -2.486079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595130 4.267119 6.292463 0.000000 5 N 5.055916 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122984 4.815566 7 N 5.912204 4.734292 6.521271 2.772881 1.349577 8 N 7.136055 4.963737 6.344698 4.780257 2.187867 9 N 9.345860 12.855681 15.789336 9.556293 11.125801 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653923 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906574 14 C 3.918414 4.078988 6.374928 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968648 4.388116 5.657658 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646684 21 C 5.937865 3.808898 6.070227 4.200050 1.340778 22 C 1.710429 6.002456 10.143825 5.124286 5.859810 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128795 5.189851 6.622868 25 C 7.053728 5.364571 6.576724 4.013808 2.088021 26 C 4.698071 8.708943 12.423357 6.535644 7.699211 27 C 4.973003 8.083977 11.083468 4.944716 6.771799 28 C 6.072587 9.988693 13.530158 7.465368 8.733269 29 C 6.289889 9.446848 12.305429 6.114129 7.924298 30 C 6.761257 10.325258 13.481425 7.288098 8.838253 31 C 8.185532 11.716888 14.742038 8.515695 10.081118 32 H 2.767224 2.329097 6.072287 3.303053 4.099014 33 H 3.256711 3.891589 7.434560 2.591227 2.072404 34 H 3.393042 2.308002 6.344583 3.353684 2.058709 35 H 4.383498 4.939819 6.928046 2.532643 5.191265 36 H 4.786747 3.886281 5.438058 3.107206 5.164712 37 H 3.830537 4.584624 7.059773 3.847753 5.932864 38 H 5.192022 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933696 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441589 42 H 5.843718 3.436314 6.098994 4.874896 2.130430 43 H 2.445228 6.812804 11.103297 6.168662 6.683607 44 H 7.988074 6.365394 7.067431 4.607547 3.129264 45 H 4.428415 8.666786 12.651797 7.013066 7.895194 46 H 4.905287 7.481557 10.171305 4.051941 6.173065 47 H 6.770904 10.836239 14.517117 8.492512 9.609360 48 H 7.114108 9.936747 12.434227 6.290351 8.272156 6 7 8 9 10 6 N 0.000000 7 N 5.095192 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608832 10.738302 12.739420 0.000000 10 C 3.231795 2.969041 4.488289 10.393225 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589138 2.425797 3.605261 10.456594 1.545803 13 C 4.669998 3.409156 4.386778 11.831898 1.533403 14 C 3.018416 5.376602 7.010246 10.085083 2.550135 15 C 1.298477 4.884392 6.488905 8.867919 2.553644 16 C 5.520077 4.296377 4.661411 12.931001 2.574527 17 C 5.495851 3.687966 4.700328 12.223316 2.546930 18 C 1.376571 5.989046 7.757358 6.861708 4.436283 19 C 6.849444 5.215233 5.204196 14.225845 3.864169 20 C 6.830502 4.712961 5.236660 13.575006 3.842030 21 C 6.061158 2.196960 1.323656 12.320751 3.595121 22 C 2.314018 6.459334 7.932030 7.769449 4.804762 23 C 7.391511 5.363711 5.451027 14.495589 4.329254 24 C 2.453373 6.717376 8.618578 5.392281 5.550726 25 C 6.404670 1.322755 1.352588 11.785550 4.116895 26 C 3.743709 7.842118 9.627320 4.830638 6.819125 27 C 2.828655 6.601394 8.684970 4.831126 5.640392 28 C 4.877712 8.717943 10.571792 3.509255 7.924682 29 C 4.213764 7.615885 9.717675 3.509376 6.931859 30 C 5.070245 8.620706 10.617577 2.590961 7.978378 31 C 6.464513 9.759821 11.764015 1.162684 9.297848 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975681 2.731236 4.161859 9.485920 2.159913 34 H 4.070059 3.300896 3.916529 11.136652 2.193617 35 H 2.788832 5.287868 7.162272 9.302661 2.829140 36 H 4.056951 5.499279 6.959496 11.051020 2.764578 37 H 3.249716 6.381141 7.969548 10.118009 3.498893 38 H 3.790143 1.920709 4.050613 9.743694 1.932024 39 H 5.269197 3.536691 4.938846 11.522508 2.709380 40 H 7.581393 6.052060 5.759785 15.064885 4.726809 41 H 7.572042 5.288362 5.822236 13.983817 4.712078 42 H 6.412311 3.226026 2.152757 12.924677 4.004454 43 H 3.358086 7.318110 8.674032 7.740842 5.823872 44 H 7.107213 2.102387 2.149581 11.951680 4.950637 45 H 4.108536 8.202040 9.821760 5.631443 7.093178 46 H 2.446980 5.922969 8.084821 5.650215 4.884250 47 H 5.844445 9.635573 11.407885 3.492276 8.893199 48 H 4.842406 7.804141 9.969396 3.492706 7.274604 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451318 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450323 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169037 21 C 4.896381 2.530849 3.609933 6.111302 5.431820 22 C 3.910831 4.571913 6.187087 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174065 6.526271 24 C 4.938688 5.581599 7.045896 5.325877 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679861 8.326090 6.620468 4.728341 27 C 5.219296 5.885482 7.081132 5.345121 4.121074 28 C 7.360711 7.820481 9.434407 7.690340 5.975667 29 C 6.581723 7.151276 8.351134 6.619098 5.506201 30 C 7.542750 8.031672 9.450553 7.694310 6.305570 31 C 8.916926 9.357410 10.751291 8.998539 7.715712 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829856 4.230701 3.125485 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762738 3.868983 2.130447 3.647091 4.943982 40 H 5.144830 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707341 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920046 6.387469 5.616459 43 H 4.944737 5.449300 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818368 8.580517 6.945471 4.859429 46 H 4.566114 5.328967 6.253281 4.559611 3.714015 47 H 8.300353 8.701532 10.409950 8.675435 6.872128 48 H 7.044678 7.611744 8.613064 6.933258 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286142 6.827745 4.503044 4.967811 22 C 6.654629 7.289121 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918056 7.797894 1.469648 9.267844 9.165726 25 C 4.878311 4.314084 7.253570 5.543562 5.039921 26 C 9.117094 9.143452 2.509658 10.483530 10.510188 27 C 8.136407 7.597789 2.481219 9.433189 8.964651 28 C 10.316842 10.141705 3.778426 11.674835 11.520458 29 C 9.457598 8.766788 3.760660 10.737427 10.123241 30 C 10.474942 9.978203 4.270776 11.795610 11.350213 31 C 11.821730 11.197367 5.699034 13.127682 12.559281 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891523 4.123423 4.789265 4.167404 5.117063 35 H 4.547009 3.839366 4.089927 5.565106 4.988114 36 H 3.345350 3.003216 5.342258 4.126975 3.842812 37 H 4.526217 4.631123 4.294149 5.487940 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606639 3.866839 2.148046 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678401 4.781840 7.101112 4.363325 5.343295 43 H 7.573201 8.328465 2.219827 8.915727 9.582053 44 H 5.764070 4.861777 7.957790 6.324346 5.492401 45 H 9.227910 9.524064 2.744105 10.599309 10.867117 46 H 7.388451 6.654098 2.669063 8.637365 8.005656 47 H 11.240169 11.164335 4.653813 12.608154 12.542956 48 H 9.807952 8.861097 4.628225 11.031367 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865751 0.000000 23 C 5.040143 8.845213 0.000000 24 C 7.831953 2.536957 9.801345 0.000000 25 C 2.089372 7.653755 5.590005 7.959524 0.000000 26 C 8.831352 3.022845 11.093193 1.402964 9.029167 27 C 8.055405 3.775693 9.774213 1.402382 7.837889 28 C 9.883809 4.406271 12.200368 2.424425 9.869618 29 C 9.194321 4.956927 11.009064 2.425332 8.787807 30 C 10.053220 5.215040 12.167421 2.801321 9.763646 31 C 11.285985 6.619655 13.438937 4.229598 10.848327 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200707 3.813813 6.125282 4.665760 3.870579 34 H 2.644133 4.597198 5.107105 6.059891 4.134403 35 H 6.395689 4.867236 5.722397 4.890387 6.516176 36 H 6.130334 5.780776 4.311371 6.390271 6.561046 37 H 6.992464 4.639006 5.928882 5.348566 7.579847 38 H 3.676107 5.656102 5.115234 5.628946 3.138568 39 H 4.673290 7.271876 3.372147 7.420734 4.257630 40 H 5.014882 8.509362 2.162193 9.983304 6.292919 41 H 5.752472 9.428398 2.144692 9.837588 5.504522 42 H 1.081204 6.933263 5.138548 8.219856 3.149161 43 H 7.602226 1.080621 9.816620 2.946992 8.460018 44 H 3.135160 8.472847 6.176516 8.523586 1.081474 45 H 8.938688 2.724624 11.328459 2.165072 9.361425 46 H 7.495531 4.041941 8.879651 2.146510 7.179541 47 H 10.709651 5.065160 13.184776 3.407462 10.753414 48 H 9.557937 5.899373 11.170680 3.408667 8.934317 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074164 7.516193 8.389081 33 H 5.701867 5.033349 6.817899 6.267603 7.067058 34 H 7.053699 6.561770 8.284136 7.868328 8.649488 35 H 6.246470 4.652220 7.182047 5.841653 7.013054 36 H 7.700595 6.336361 8.755508 7.577677 8.706251 37 H 6.539029 5.498984 7.627079 6.752620 7.724396 38 H 6.922297 5.333535 7.787589 6.409687 7.568140 39 H 8.795607 7.042548 9.686067 8.119201 9.389374 40 H 11.140717 10.255913 12.380697 11.587588 12.590588 41 H 11.208399 9.504673 12.145446 10.585491 11.866439 42 H 9.152769 8.599566 10.284848 9.794160 10.582123 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590772 8.255387 10.319900 9.086132 10.091709 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387752 3.255225 0.000000 34 H 10.014032 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263550 4.742529 0.000000 36 H 9.983775 2.497023 4.715378 4.521863 1.776177 37 H 9.030428 2.473889 4.856453 4.871169 1.774211 38 H 8.739437 4.031682 2.596255 3.461022 3.486425 39 H 10.539918 4.317401 4.524858 4.582935 3.537712 40 H 13.949312 4.492492 6.144176 4.647853 6.435117 41 H 13.012472 5.803937 6.595762 6.117199 5.550283 42 H 11.860680 4.892954 3.583634 2.543196 6.828782 43 H 6.630068 5.142330 4.653323 5.377853 5.923691 44 H 11.080751 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852224 7.031701 6.730763 46 H 4.595074 5.568999 4.604036 6.095437 3.760345 47 H 2.674790 8.952425 7.677633 9.100711 8.212690 48 H 2.674674 8.044443 6.794697 8.420469 6.039868 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164097 4.705041 2.406569 0.000000 40 H 4.929335 6.131870 6.047393 4.950192 0.000000 41 H 4.515276 6.282801 4.761513 2.498849 4.299288 42 H 6.394265 7.166111 4.506690 5.344261 4.655065 43 H 6.816024 5.599300 6.650639 8.332472 9.349277 44 H 7.244549 8.325996 3.662061 4.639133 7.108605 45 H 8.028974 6.785773 7.414444 9.288279 11.167945 46 H 5.482102 4.845284 4.479041 6.044129 9.511446 47 H 9.751576 8.559800 8.797366 10.735292 13.276246 48 H 7.808041 7.138951 6.533440 8.108707 11.938680 41 42 43 44 45 41 H 0.000000 42 H 6.217696 0.000000 43 H 10.473609 7.597073 0.000000 44 H 5.766181 4.166474 9.281407 0.000000 45 H 11.638136 9.138437 2.245582 10.004312 0.000000 46 H 8.497686 8.099006 4.796306 7.573979 4.297090 47 H 13.190340 11.064134 4.696868 11.209060 2.451696 48 H 10.539268 10.243524 6.345035 9.119232 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636621834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2393 716. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 4 cycles NFock= 4 Conv=0.99D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000002901 -0.000001934 2 9 0.000000301 -0.000002232 -0.000000718 3 9 -0.000000129 0.000001187 -0.000000230 4 8 -0.000000164 0.000001351 0.000000560 5 7 -0.000000051 -0.000001009 0.000002742 6 7 0.000000100 -0.000000202 -0.000001291 7 7 -0.000000230 0.000000280 0.000003509 8 7 -0.000000157 -0.000001120 0.000004849 9 7 -0.000000297 0.000002443 0.000000018 10 6 -0.000000033 0.000000045 0.000000117 11 6 0.000000134 -0.000000370 -0.000001579 12 6 0.000000090 -0.000001304 0.000001207 13 6 -0.000000029 0.000000327 -0.000000034 14 6 0.000000035 0.000001033 -0.000002658 15 6 0.000000172 -0.000000971 -0.000001537 16 6 0.000000106 -0.000000799 -0.000000422 17 6 -0.000000213 0.000001785 0.000000311 18 6 0.000000189 -0.000001056 -0.000001331 19 6 0.000000075 -0.000000552 -0.000000498 20 6 -0.000000254 0.000002093 0.000000242 21 6 0.000000030 -0.000001868 0.000003521 22 6 0.000000403 -0.000002556 -0.000001693 23 6 -0.000000090 0.000000907 -0.000000139 24 6 0.000000094 -0.000000321 -0.000001055 25 6 -0.000000269 0.000000165 0.000004731 26 6 0.000000202 -0.000001154 -0.000001147 27 6 -0.000000101 0.000001239 -0.000000673 28 6 0.000000106 -0.000000430 -0.000000909 29 6 -0.000000188 0.000001962 -0.000000400 30 6 -0.000000093 0.000001113 -0.000000480 31 6 -0.000000210 0.000001867 -0.000000218 32 1 0.000000262 -0.000001286 -0.000001992 33 1 0.000000084 -0.000001412 0.000001340 34 1 0.000000235 -0.000002373 0.000000784 35 1 -0.000000098 0.000001926 -0.000002260 36 1 -0.000000014 0.000001444 -0.000002710 37 1 0.000000136 0.000000678 -0.000003816 38 1 -0.000000251 0.000001406 0.000001686 39 1 -0.000000347 0.000002685 0.000000608 40 1 0.000000215 -0.000001468 -0.000000799 41 1 -0.000000400 0.000003226 0.000000480 42 1 0.000000155 -0.000002907 0.000003140 43 1 0.000000507 -0.000003490 -0.000001825 44 1 -0.000000436 0.000001042 0.000005631 45 1 0.000000347 -0.000002371 -0.000001432 46 1 -0.000000192 0.000001879 -0.000000627 47 1 0.000000175 -0.000001101 -0.000000948 48 1 -0.000000361 0.000003172 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000011 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= -7.28D-12 DEPred=-4.28D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.31633512D-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: 0.76599 0.23401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 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-0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000008 0.000004 NO Predicted change in Energy=-7.965496D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699192 2.560511 2 9 0 -3.564200 -1.141141 1.726116 3 9 0 -6.997826 -1.095858 -1.446826 4 8 0 -0.865136 0.299106 -1.248619 5 7 0 -2.138685 2.031012 0.744904 6 7 0 1.551831 -1.018684 0.226076 7 7 0 -1.836906 2.740397 -0.362824 8 7 0 -3.519358 3.728117 0.763304 9 7 0 8.662036 0.908774 -1.677663 10 6 0 -1.555351 -0.206454 -0.134779 11 6 0 -0.883254 -1.559373 0.254228 12 6 0 -1.436223 0.798077 1.034080 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800259 -2.502906 -0.946774 15 6 0 0.480489 -1.380395 0.864379 16 6 0 -3.962136 -0.902170 0.458139 17 6 0 -3.507677 -0.230942 -1.770222 18 6 0 2.651607 -0.963624 1.052156 19 6 0 -5.296486 -1.126417 0.164181 20 6 0 -4.838471 -0.441988 -2.116405 21 6 0 -3.143250 2.630362 1.400125 22 6 0 2.402605 -1.301812 2.359314 23 6 0 -5.711751 -0.886719 -1.136790 24 6 0 3.948692 -0.565169 0.487650 25 6 0 -2.694763 3.745800 -0.308715 26 6 0 5.110003 -0.509805 1.272889 27 6 0 4.036725 -0.229552 -0.871131 28 6 0 6.322520 -0.131786 0.722081 29 6 0 5.244368 0.149954 -1.433823 30 6 0 6.396697 0.200974 -0.638268 31 6 0 7.645468 0.591180 -1.211232 32 1 0 -1.524012 -2.012517 1.016871 33 1 0 -0.379407 1.029943 1.189495 34 1 0 -1.852705 0.390278 1.955065 35 1 0 -0.145845 -2.084453 -1.712894 36 1 0 -1.791227 -2.664026 -1.378804 37 1 0 -0.399242 -3.470723 -0.634993 38 1 0 -1.068409 1.252706 -1.303734 39 1 0 -2.801787 0.108825 -2.519677 40 1 0 -5.983362 -1.475474 0.925897 41 1 0 -5.196849 -0.267895 -3.124662 42 1 0 -3.555729 2.243187 2.321515 43 1 0 3.085090 -1.341505 3.196202 44 1 0 -2.716512 4.514515 -1.069103 45 1 0 5.073549 -0.764614 2.326795 46 1 0 3.139912 -0.270854 -1.478758 47 1 0 7.214244 -0.092779 1.338424 48 1 0 5.301342 0.407589 -2.486084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055909 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815573 7 N 5.912196 4.734295 6.521273 2.772882 1.349577 8 N 7.136050 4.963738 6.344694 4.780256 2.187867 9 N 9.345860 12.855687 15.789335 9.556295 11.125818 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653917 2.961041 6.377563 2.405376 1.448173 13 C 5.008004 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078985 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388113 5.657663 19 C 6.530301 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937860 3.808898 6.070223 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124281 5.859808 23 C 7.489975 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636039 11.128795 5.189850 6.622877 25 C 7.053720 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708949 12.423358 6.535643 7.699220 27 C 4.973002 8.083980 11.083466 4.944716 6.771809 28 C 6.072587 9.988699 13.530159 7.465368 8.733281 29 C 6.289889 9.446852 12.305426 6.114130 7.924311 30 C 6.761257 10.325263 13.481424 7.288099 8.838267 31 C 8.185532 11.716894 14.742037 8.515697 10.081133 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256702 3.891590 7.434560 2.591227 2.072404 34 H 3.393038 2.308002 6.344583 3.353684 2.058709 35 H 4.383501 4.939816 6.928041 2.532644 5.191265 36 H 4.786750 3.886275 5.438055 3.107208 5.164711 37 H 3.830543 4.584621 7.059771 3.847753 5.932864 38 H 5.192015 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843715 3.436313 6.098987 4.874895 2.130430 43 H 2.445228 6.812808 11.103298 6.168657 6.683604 44 H 7.988066 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666792 12.651799 7.013064 7.895202 46 H 4.905287 7.481559 10.171302 4.051941 6.173074 47 H 6.770904 10.836246 14.517118 8.492511 9.609372 48 H 7.114108 9.936751 12.434224 6.290353 8.272169 6 7 8 9 10 6 N 0.000000 7 N 5.095197 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608832 10.738315 12.739442 0.000000 10 C 3.231798 2.969042 4.488288 10.393229 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589145 2.425797 3.605261 10.456607 1.545803 13 C 4.669999 3.409157 4.386776 11.831900 1.533403 14 C 3.018414 5.376603 7.010244 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296380 4.661410 12.931005 2.574527 17 C 5.495851 3.687967 4.700323 12.223315 2.546930 18 C 1.376571 5.989047 7.757363 6.861708 4.436284 19 C 6.849445 5.215236 5.204194 14.225847 3.864169 20 C 6.830502 4.712962 5.236655 13.575004 3.842030 21 C 6.061165 2.196960 1.323656 12.320772 3.595120 22 C 2.314019 6.459330 7.932029 7.769449 4.804761 23 C 7.391511 5.363713 5.451023 14.495588 4.329254 24 C 2.453373 6.717381 8.618588 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785567 4.116895 26 C 3.743709 7.842124 9.627333 4.830638 6.819127 27 C 2.828655 6.601402 8.684982 4.831126 5.640395 28 C 4.877712 8.717951 10.571807 3.509255 7.924685 29 C 4.213764 7.615896 9.717691 3.509376 6.931863 30 C 5.070245 8.620717 10.617594 2.590961 7.978382 31 C 6.464513 9.759833 11.764035 1.162684 9.297852 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975690 2.731235 4.161859 9.485935 2.159913 34 H 4.070067 3.300896 3.916529 11.136666 2.193617 35 H 2.788830 5.287868 7.162271 9.302656 2.829140 36 H 4.056948 5.499280 6.959494 11.051014 2.764578 37 H 3.249711 6.381141 7.969546 10.117999 3.498893 38 H 3.790144 1.920709 4.050612 9.743699 1.932024 39 H 5.269196 3.536690 4.938840 11.522506 2.709380 40 H 7.581395 6.052063 5.759784 15.064887 4.726809 41 H 7.572041 5.288363 5.822230 13.983813 4.712078 42 H 6.412319 3.226026 2.152757 12.924699 4.004452 43 H 3.358086 7.318103 8.674030 7.740842 5.823870 44 H 7.107217 2.102387 2.149581 11.951697 4.950637 45 H 4.108536 8.202044 9.821771 5.631443 7.093180 46 H 2.446980 5.922977 8.084831 5.650215 4.884252 47 H 5.844445 9.635582 11.407902 3.492276 8.893202 48 H 4.842406 7.804153 9.969412 3.492706 7.274608 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571912 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581607 7.045897 5.325874 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142984 26 C 6.169148 6.679870 8.326092 6.620464 4.728341 27 C 5.219296 5.885491 7.081133 5.345117 4.121074 28 C 7.360711 7.820491 9.434409 7.690336 5.975667 29 C 6.581722 7.151287 8.351135 6.619093 5.506201 30 C 7.542749 8.031683 9.450555 7.694305 6.305570 31 C 8.916925 9.357422 10.751293 8.998534 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629557 5.707341 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920042 6.387466 5.616462 43 H 4.944738 5.449298 7.188718 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818376 8.580519 6.945469 4.859429 46 H 4.566113 5.328976 6.253281 4.559606 3.714015 47 H 8.300353 8.701542 10.409952 8.675431 6.872127 48 H 7.044677 7.611755 8.613065 6.933252 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746559 4.286137 6.827751 4.503041 4.967806 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469647 9.267845 9.165725 25 C 4.878312 4.314082 7.253572 5.543563 5.039920 26 C 9.117098 9.143451 2.509658 10.483533 10.510187 27 C 8.136409 7.597787 2.481219 9.433190 8.964649 28 C 10.316846 10.141705 3.778426 11.674838 11.520457 29 C 9.457600 8.766786 3.760660 10.737428 10.123238 30 C 10.474945 9.978202 4.270776 11.795611 11.350211 31 C 11.821733 11.197366 5.699034 13.127684 12.559279 32 H 2.736695 3.857049 4.305487 3.967848 4.823858 33 H 4.135685 4.487297 3.630458 5.466153 5.742717 34 H 2.891523 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345346 3.003216 5.342257 4.126970 3.842811 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678397 4.781834 7.101121 4.363320 5.343287 43 H 7.573202 8.328463 2.219827 8.915730 9.582053 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227914 9.524064 2.744105 10.599313 10.867118 46 H 7.388452 6.654096 2.669063 8.637364 8.005652 47 H 11.240173 11.164335 4.653813 12.608157 12.542955 48 H 9.807953 8.861095 4.628225 11.031366 10.182055 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831965 2.536957 9.801345 0.000000 25 C 2.089372 7.653752 5.590005 7.959531 0.000000 26 C 8.831366 3.022845 11.093194 1.402964 9.029175 27 C 8.055417 3.775693 9.774212 1.402382 7.837898 28 C 9.883825 4.406271 12.200368 2.424425 9.869630 29 C 9.194337 4.956927 11.009062 2.425332 8.787819 30 C 10.053237 5.215040 12.167420 2.801321 9.763659 31 C 11.286004 6.619655 13.438937 4.229598 10.848342 32 H 4.932052 4.210176 4.841779 5.685541 6.023790 33 H 3.200708 3.813811 6.125282 4.665770 3.870579 34 H 2.644134 4.597201 5.107104 6.059900 4.134403 35 H 6.395687 4.867237 5.722392 4.890383 6.516176 36 H 6.130331 5.780777 4.311368 6.390268 6.561046 37 H 6.992463 4.639008 5.928881 5.348561 7.579847 38 H 3.676106 5.656096 5.115235 5.628946 3.138568 39 H 4.673285 7.271874 3.372147 7.420731 4.257627 40 H 5.014880 8.509365 2.162193 9.983307 6.292921 41 H 5.752466 9.428397 2.144692 9.837585 5.504520 42 H 1.081204 6.933267 5.138541 8.219869 3.149161 43 H 7.602226 1.080621 9.816621 2.946992 8.460012 44 H 3.135160 8.472843 6.176517 8.523591 1.081474 45 H 8.938700 2.724624 11.328460 2.165072 9.361432 46 H 7.495542 4.041941 8.879649 2.146511 7.179550 47 H 10.709668 5.065160 13.184778 3.407462 10.753426 48 H 9.557953 5.899373 11.170677 3.408667 8.934331 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701877 5.033362 6.817911 6.267618 7.067072 34 H 7.053709 6.561780 8.284148 7.868339 8.649500 35 H 6.246467 4.652216 7.182043 5.841647 7.013049 36 H 7.700592 6.336357 8.755504 7.577672 8.706247 37 H 6.539024 5.498978 7.627072 6.752612 7.724388 38 H 6.922298 5.333538 7.787591 6.409691 7.568144 39 H 8.795606 7.042545 9.686065 8.119198 9.389372 40 H 11.140721 10.255914 12.380701 11.587589 12.590590 41 H 11.208397 9.504670 12.145444 10.585487 11.866436 42 H 9.152785 8.599580 10.284866 9.794176 10.582142 43 H 2.913954 4.322643 4.250371 5.322036 5.296145 44 H 9.590779 8.255396 10.319910 9.086144 10.091721 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387767 3.255224 0.000000 34 H 10.014045 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030419 2.473889 4.856454 4.871169 1.774211 38 H 8.739441 4.031682 2.596255 3.461022 3.486426 39 H 10.539916 4.317403 4.524858 4.582934 3.537711 40 H 13.949315 4.492493 6.144177 4.647854 6.435113 41 H 13.012468 5.803940 6.595762 6.117198 5.550280 42 H 11.860701 4.892952 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653319 5.377854 5.923692 44 H 11.080766 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852232 7.031711 6.730760 46 H 4.595074 5.568998 4.604048 6.095446 3.760340 47 H 2.674790 8.952425 7.677644 9.100723 8.212686 48 H 2.674674 8.044443 6.794712 8.420480 6.039862 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394260 7.166109 4.506688 5.344255 4.655061 43 H 6.816026 5.599303 6.650632 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028971 6.785769 7.414443 9.288278 11.167950 46 H 5.482098 4.845278 4.479044 6.044126 9.511446 47 H 9.751572 8.559793 8.797367 10.735291 13.276250 48 H 7.808036 7.138942 6.533445 8.108704 11.938680 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473608 7.597076 0.000000 44 H 5.766180 4.166474 9.281400 0.000000 45 H 11.638135 9.138453 2.245583 10.004318 0.000000 46 H 8.497681 8.099017 4.796306 7.573986 4.297090 47 H 13.190338 11.064154 4.696868 11.209070 2.451697 48 H 10.539263 10.243540 6.345035 9.119246 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635780076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3463 3301. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000475 -0.000002915 -0.000001945 2 9 0.000000305 -0.000002233 -0.000000686 3 9 -0.000000132 0.000001189 -0.000000231 4 8 -0.000000209 0.000001367 0.000000556 5 7 -0.000000073 -0.000000946 0.000002691 6 7 0.000000088 -0.000000156 -0.000001290 7 7 -0.000000263 0.000000190 0.000003577 8 7 -0.000000223 -0.000001061 0.000004909 9 7 -0.000000292 0.000002462 0.000000019 10 6 -0.000000029 0.000000027 0.000000138 11 6 0.000000099 -0.000000352 -0.000001583 12 6 0.000000055 -0.000001262 0.000001221 13 6 -0.000000053 0.000000322 -0.000000036 14 6 0.000000034 0.000001008 -0.000002653 15 6 0.000000176 -0.000000997 -0.000001521 16 6 0.000000123 -0.000000771 -0.000000518 17 6 -0.000000179 0.000001770 0.000000369 18 6 0.000000203 -0.000001070 -0.000001287 19 6 0.000000087 -0.000000550 -0.000000478 20 6 -0.000000234 0.000002098 0.000000225 21 6 0.000000140 -0.000001945 0.000003526 22 6 0.000000369 -0.000002584 -0.000001695 23 6 -0.000000105 0.000000906 -0.000000124 24 6 0.000000100 -0.000000330 -0.000001058 25 6 -0.000000218 0.000000154 0.000004665 26 6 0.000000233 -0.000001147 -0.000001150 27 6 -0.000000117 0.000001235 -0.000000706 28 6 0.000000102 -0.000000438 -0.000000894 29 6 -0.000000177 0.000001967 -0.000000411 30 6 -0.000000096 0.000001123 -0.000000467 31 6 -0.000000202 0.000001851 -0.000000225 32 1 0.000000272 -0.000001287 -0.000002000 33 1 0.000000067 -0.000001414 0.000001336 34 1 0.000000248 -0.000002369 0.000000775 35 1 -0.000000096 0.000001929 -0.000002258 36 1 -0.000000006 0.000001443 -0.000002707 37 1 0.000000139 0.000000674 -0.000003817 38 1 -0.000000245 0.000001402 0.000001668 39 1 -0.000000352 0.000002677 0.000000596 40 1 0.000000214 -0.000001461 -0.000000797 41 1 -0.000000403 0.000003224 0.000000471 42 1 0.000000156 -0.000002888 0.000003141 43 1 0.000000494 -0.000003488 -0.000001850 44 1 -0.000000447 0.000001051 0.000005625 45 1 0.000000349 -0.000002364 -0.000001431 46 1 -0.000000182 0.000001875 -0.000000613 47 1 0.000000166 -0.000001091 -0.000000951 48 1 -0.000000358 0.000003174 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001528 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 0.000000020 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 Trust test= 0.00D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.73542602D-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= 6.91406007D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08571 A65 2.07247 -0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 -0.00000 -0.00000 -2.81115 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 0.00000 0.00000 -0.00000 -0.00000 1.39007 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00000 0.00000 -0.98433 D11 1.10211 0.00000 0.00000 0.00000 0.00000 1.10212 D12 -3.12184 0.00000 0.00000 0.00000 0.00000 -3.12183 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02478 0.00000 0.00000 0.00001 0.00001 -0.02478 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 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1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 -0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.06934 -0.00000 0.00000 -0.00000 -0.00000 -1.06934 D58 3.11120 -0.00000 0.00000 -0.00000 -0.00000 3.11120 D59 1.02258 -0.00000 0.00000 -0.00000 -0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00000 0.00002 0.00002 1.91647 D64 -1.25246 0.00000 0.00000 0.00002 0.00002 -1.25244 D65 -2.18634 0.00000 0.00000 0.00002 0.00002 -2.18632 D66 0.92793 0.00000 0.00000 0.00002 0.00002 0.92796 D67 -0.12142 0.00000 0.00000 0.00002 0.00002 -0.12140 D68 2.99286 0.00000 0.00000 0.00002 0.00002 2.99288 D69 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 0.00000 0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12423 -0.00000 0.00000 0.00002 0.00002 -3.12421 D90 0.01754 0.00000 0.00000 0.00002 0.00002 0.01756 D91 0.01574 0.00000 0.00000 0.00002 0.00002 0.01576 D92 -3.12567 0.00000 0.00000 0.00002 0.00002 -3.12565 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14026 0.00000 0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.466696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699236 2.560503 2 9 0 -3.564195 -1.141115 1.726128 3 9 0 -6.997837 -1.095844 -1.446797 4 8 0 -0.865138 0.299081 -1.248637 5 7 0 -2.138661 2.031013 0.744881 6 7 0 1.551825 -1.018689 0.226078 7 7 0 -1.836889 2.740384 -0.362857 8 7 0 -3.519320 3.728130 0.763281 9 7 0 8.662015 0.908840 -1.677639 10 6 0 -1.555349 -0.206465 -0.134788 11 6 0 -0.883259 -1.559385 0.254226 12 6 0 -1.436206 0.798076 1.034062 13 6 0 -3.029950 -0.451159 -0.476841 14 6 0 -0.800269 -2.502925 -0.946770 15 6 0 0.480484 -1.380413 0.864378 16 6 0 -3.962136 -0.902156 0.458150 17 6 0 -3.507684 -0.230957 -1.770221 18 6 0 2.651602 -0.963641 1.052157 19 6 0 -5.296490 -1.126397 0.164202 20 6 0 -4.838480 -0.441998 -2.116394 21 6 0 -3.143213 2.630379 1.400109 22 6 0 2.402603 -1.301851 2.359310 23 6 0 -5.711759 -0.886711 -1.136769 24 6 0 3.948685 -0.565171 0.487656 25 6 0 -2.694737 3.745795 -0.308748 26 6 0 5.110001 -0.509837 1.272888 27 6 0 4.036709 -0.229507 -0.871114 28 6 0 6.322515 -0.131801 0.722084 29 6 0 5.244349 0.150016 -1.433802 30 6 0 6.396684 0.201007 -0.638254 31 6 0 7.645451 0.591231 -1.211212 32 1 0 -1.524020 -2.012521 1.016871 33 1 0 -0.379387 1.029935 1.189467 34 1 0 -1.852684 0.390286 1.955053 35 1 0 -0.145851 -2.084480 -1.712892 36 1 0 -1.791238 -2.664042 -1.378800 37 1 0 -0.399258 -3.470743 -0.634984 38 1 0 -1.068407 1.252682 -1.303760 39 1 0 -2.801795 0.108796 -2.519683 40 1 0 -5.983364 -1.475439 0.925925 41 1 0 -5.196862 -0.267914 -3.124651 42 1 0 -3.555684 2.243216 2.321507 43 1 0 3.085089 -1.341554 3.196196 44 1 0 -2.716488 4.514503 -1.069144 45 1 0 5.073555 -0.764685 2.326785 46 1 0 3.139891 -0.270786 -1.478736 47 1 0 7.214244 -0.092818 1.338423 48 1 0 5.301315 0.407689 -2.486054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595142 4.267119 6.292462 0.000000 5 N 5.055934 3.613501 6.179990 2.931820 0.000000 6 N 2.560020 5.332804 8.712129 3.122982 4.815551 7 N 5.912225 4.734288 6.521269 2.772881 1.349577 8 N 7.136073 4.963732 6.344703 4.780259 2.187867 9 N 9.345861 12.855667 15.789332 9.556281 11.125758 10 C 3.848775 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086885 6.363679 2.390151 3.835066 12 C 3.653940 2.961039 6.377565 2.405376 1.448173 13 C 5.008009 2.369500 4.135282 2.417631 2.906575 14 C 3.918405 4.078995 6.374932 2.818967 5.020914 15 C 1.746932 4.142380 7.832483 3.015996 4.302561 16 C 5.222130 1.350269 3.589125 3.734634 3.465654 17 C 6.248920 3.613314 3.610235 2.745185 3.649174 18 C 2.535307 6.254748 9.968647 4.388119 5.657650 19 C 6.530299 2.332525 2.343253 4.864666 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646687 21 C 5.937881 3.808895 6.070233 4.200051 1.340778 22 C 1.710429 6.002453 10.143824 5.124295 5.859816 23 C 7.489973 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636026 11.128794 5.189849 6.622849 25 C 7.053748 5.364566 6.576724 4.013809 2.088021 26 C 4.698072 8.708939 12.423358 6.535651 7.699209 27 C 4.973002 8.083961 11.083462 4.944697 6.771749 28 C 6.072588 9.988686 13.530159 7.465371 8.733258 29 C 6.289889 9.446831 12.305423 6.114109 7.924244 30 C 6.761257 10.325246 13.481422 7.288089 8.838218 31 C 8.185532 11.716875 14.742035 8.515684 10.081078 32 H 2.767222 2.329100 6.072283 3.303053 4.099015 33 H 3.256733 3.891589 7.434561 2.591227 2.072404 34 H 3.393055 2.308000 6.344585 3.353684 2.058709 35 H 4.383491 4.939825 6.928053 2.532641 5.191264 36 H 4.786740 3.886292 5.438064 3.107201 5.164713 37 H 3.830522 4.584631 7.059776 3.847751 5.932864 38 H 5.192039 4.597765 6.379198 0.976581 2.438888 39 H 6.457627 4.491152 4.495443 2.324307 3.846043 40 H 6.933694 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754445 5.441593 42 H 5.843730 3.436312 6.099004 4.874898 2.130430 43 H 2.445228 6.812801 11.103295 6.168673 6.683616 44 H 7.988095 6.365388 7.067429 4.607547 3.129264 45 H 4.428416 8.666788 12.651802 7.013082 7.895215 46 H 4.905286 7.481537 10.171296 4.051907 6.172995 47 H 6.770905 10.836235 14.517119 8.492519 9.609360 48 H 7.114108 9.936727 12.434219 6.290321 8.272084 6 7 8 9 10 6 N 0.000000 7 N 5.095180 0.000000 8 N 6.966878 2.252643 0.000000 9 N 7.608831 10.738259 12.739365 0.000000 10 C 3.231789 2.969040 4.488290 10.393211 0.000000 11 C 2.494550 4.447270 5.930073 10.046716 1.559945 12 C 3.589123 2.425797 3.605261 10.456561 1.545803 13 C 4.669995 3.409154 4.386780 11.831888 1.533403 14 C 3.018423 5.376600 7.010247 10.085095 2.550136 15 C 1.298477 4.884392 6.488903 8.867919 2.553645 16 C 5.520073 4.296374 4.661410 12.930990 2.574527 17 C 5.495850 3.687966 4.700334 12.223309 2.546930 18 C 1.376571 5.989042 7.757348 6.861708 4.436281 19 C 6.849441 5.215230 5.204196 14.225837 3.864169 20 C 6.830502 4.712961 5.236667 13.575001 3.842029 21 C 6.061141 2.196959 1.323656 12.320700 3.595122 22 C 2.314018 6.459346 7.932036 7.769450 4.804766 23 C 7.391510 5.363708 5.451031 14.495583 4.329254 24 C 2.453373 6.717361 8.618555 5.392281 5.550720 25 C 6.404657 1.322755 1.352588 11.785499 4.116895 26 C 3.743709 7.842123 9.627318 4.830638 6.819126 27 C 2.828654 6.601343 8.684912 4.831126 5.640373 28 C 4.877712 8.717937 10.571778 3.509255 7.924679 29 C 4.213763 7.615830 9.717611 3.509376 6.931840 30 C 5.070245 8.620673 10.617534 2.590961 7.978366 31 C 6.464512 9.759782 11.763965 1.162684 9.297834 32 H 3.327744 4.958996 6.082812 10.933895 2.142228 33 H 2.975662 2.731237 4.161859 9.485880 2.159913 34 H 4.070043 3.300896 3.916529 11.136618 2.193617 35 H 2.788839 5.287865 7.162274 9.302673 2.829141 36 H 4.056956 5.499276 6.959500 11.051031 2.764578 37 H 3.249726 6.381139 7.969549 10.118031 3.498893 38 H 3.790138 1.920709 4.050614 9.743671 1.932024 39 H 5.269197 3.536693 4.938854 11.522502 2.709380 40 H 7.581390 6.052056 5.759783 15.064875 4.726809 41 H 7.572043 5.288363 5.822245 13.983815 4.712078 42 H 6.412293 3.226026 2.152757 12.924624 4.004455 43 H 3.358086 7.318125 8.674041 7.740843 5.823878 44 H 7.107201 2.102387 2.149581 11.951628 4.950636 45 H 4.108536 8.202068 9.821784 5.631443 7.093188 46 H 2.446979 5.922894 8.084743 5.650216 4.884221 47 H 5.844445 9.635580 11.407884 3.492276 8.893201 48 H 4.842405 7.804063 9.969308 3.492706 7.274577 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812305 4.486717 17 C 3.570813 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451309 5.905972 4.275573 2.218719 19 C 4.435334 4.400232 2.450324 4.831676 5.824792 20 C 4.744699 4.799857 2.441106 4.682157 6.169036 21 C 4.896382 2.530849 3.609937 6.111304 5.431817 22 C 3.910830 4.571917 6.187089 4.757220 2.436296 23 C 5.069691 5.082457 2.795945 5.174068 6.526270 24 C 4.938688 5.581582 7.045892 5.325883 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169149 6.679858 8.326092 6.620467 4.728341 27 C 5.219296 5.885441 7.081119 5.345138 4.121074 28 C 7.360711 7.820470 9.434406 7.690342 5.975667 29 C 6.581722 7.151234 8.351120 6.619116 5.506201 30 C 7.542749 8.031643 9.450545 7.694320 6.305569 31 C 8.916925 9.357379 10.751281 8.998550 7.715711 32 H 1.094319 2.812021 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149910 2.579697 34 H 2.762936 1.089940 2.829857 4.230701 3.125480 35 H 2.165422 4.185678 3.537455 1.091009 2.744144 36 H 2.170591 4.234880 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718734 38 H 3.220143 2.409846 2.726631 3.782053 3.746074 39 H 3.762735 3.868985 2.130447 3.647088 4.943983 40 H 5.144831 5.084998 3.426304 5.605996 6.464839 41 H 5.629554 5.707343 3.426366 5.391518 7.027252 42 H 5.086774 2.870214 3.920051 6.387472 5.616455 43 H 4.944737 5.449307 7.188721 5.797324 3.496120 44 H 6.481060 4.458074 5.010676 7.275381 6.979195 45 H 6.356940 6.818383 8.580525 6.945463 4.859429 46 H 4.566113 5.328911 6.253260 4.559638 3.714014 47 H 8.300353 8.701529 10.409952 8.675433 6.872128 48 H 7.044677 7.611689 8.613044 6.933282 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814650 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746561 4.286149 6.827733 4.503046 4.967819 22 C 6.654628 7.289124 1.372965 8.007828 8.555967 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918050 7.797893 1.469648 9.267839 9.165725 25 C 4.878308 4.314087 7.253564 5.543560 5.039924 26 C 9.117093 9.143456 2.509659 10.483529 10.510191 27 C 8.136395 7.597779 2.481219 9.433180 8.964644 28 C 10.316839 10.141707 3.778426 11.674833 11.520460 29 C 9.457585 8.766778 3.760660 10.737417 10.123233 30 C 10.474933 9.978198 4.270776 11.795602 11.350210 31 C 11.821719 11.197361 5.699034 13.127674 12.559277 32 H 2.736693 3.857042 4.305487 3.967844 4.823851 33 H 4.135685 4.487298 3.630441 5.466153 5.742718 34 H 2.891524 4.123425 4.789252 4.167406 5.117065 35 H 4.547015 3.839369 4.089930 5.565113 4.988119 36 H 3.345359 3.003214 5.342260 4.126984 3.842813 37 H 4.526222 4.631122 4.294153 5.487945 5.574457 38 H 4.015137 2.892895 4.929594 5.068689 4.212573 39 H 3.352001 1.084161 6.606641 3.866839 2.148046 40 H 2.152400 3.866126 8.651041 1.083443 3.410934 41 H 3.842301 2.165449 8.917856 3.400511 1.084124 42 H 3.678405 4.781848 7.101097 4.363331 5.343305 43 H 7.573199 8.328468 2.219827 8.915725 9.582055 44 H 5.764066 4.861778 7.957787 6.324341 5.492402 45 H 9.227914 9.524074 2.744105 10.599312 10.867125 46 H 7.388434 6.654082 2.669063 8.637351 8.005644 47 H 11.240168 11.164340 4.653814 12.608153 12.542960 48 H 9.807934 8.861081 4.628225 11.031353 10.182046 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040148 8.845212 0.000000 24 C 7.831930 2.536958 9.801343 0.000000 25 C 2.089372 7.653766 5.590004 7.959506 0.000000 26 C 8.831347 3.022846 11.093195 1.402964 9.029170 27 C 8.055351 3.775693 9.774206 1.402382 7.837833 28 C 9.883793 4.406272 12.200368 2.424425 9.869610 29 C 9.194261 4.956927 11.009056 2.425332 8.787744 30 C 10.053178 5.215040 12.167416 2.801321 9.763607 31 C 11.285938 6.619655 13.438932 4.229598 10.848281 32 H 4.932056 4.210174 4.841773 5.685542 6.023790 33 H 3.200706 3.813821 6.125283 4.665738 3.870579 34 H 2.644133 4.597197 5.107107 6.059871 4.134403 35 H 6.395690 4.867233 5.722403 4.890392 6.516176 36 H 6.130339 5.780773 4.311377 6.390276 6.561046 37 H 6.992466 4.639000 5.928885 5.348577 7.579847 38 H 3.676109 5.656114 5.115232 5.628940 3.138568 39 H 4.673298 7.271881 3.372147 7.420734 4.257635 40 H 5.014883 8.509358 2.162193 9.983299 6.292915 41 H 5.752480 9.428400 2.144692 9.837589 5.504526 42 H 1.081204 6.933261 5.138557 8.219830 3.149161 43 H 7.602232 1.080621 9.816619 2.946992 8.460032 44 H 3.135160 8.472860 6.176514 8.523570 1.081474 45 H 8.938706 2.724626 11.328464 2.165072 9.361454 46 H 7.495459 4.041941 8.879640 2.146510 7.179462 47 H 10.709646 5.065161 13.184779 3.407462 10.753419 48 H 9.557859 5.899373 11.170669 3.408667 8.934230 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137209 8.074164 7.516194 8.389082 33 H 5.701864 5.033299 6.817887 6.267552 7.067024 34 H 7.053691 6.561731 8.284122 7.868287 8.649459 35 H 6.246469 4.652238 7.182049 5.841671 7.013064 36 H 7.700594 6.336376 8.755509 7.577692 8.706260 37 H 6.539027 5.499015 7.627083 6.752651 7.724415 38 H 6.922306 5.333504 7.787590 6.409654 7.568124 39 H 8.795614 7.042539 9.686071 8.119191 9.389371 40 H 11.140714 10.255903 12.380693 11.587577 12.590580 41 H 11.208404 9.504669 12.145450 10.585486 11.866438 42 H 9.152760 8.599512 10.284828 9.794101 10.582080 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590779 8.255332 10.319895 9.086069 10.091671 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387714 3.255228 0.000000 34 H 10.013999 2.600325 1.779291 0.000000 35 H 8.253212 3.058780 4.263544 4.742528 0.000000 36 H 9.983786 2.497023 4.715377 4.521866 1.776177 37 H 9.030449 2.473889 4.856451 4.871169 1.774211 38 H 8.739416 4.031682 2.596256 3.461023 3.486423 39 H 10.539914 4.317396 4.524859 4.582937 3.537712 40 H 13.949303 4.492491 6.144176 4.647854 6.435125 41 H 13.012470 5.803932 6.595763 6.117201 5.550287 42 H 11.860632 4.892957 3.583633 2.543196 6.828784 43 H 6.630069 5.142328 4.653334 5.377854 5.923687 44 H 11.080705 6.955248 4.765037 5.186625 7.111200 45 H 4.579365 6.841123 5.852242 7.031709 6.730754 46 H 4.595074 5.569000 4.603967 6.095386 3.760375 47 H 2.674790 8.952425 7.677630 9.100704 8.212688 48 H 2.674674 8.044445 6.794632 8.420418 6.039893 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983571 4.817236 0.000000 39 H 3.164090 4.705037 2.406570 0.000000 40 H 4.929346 6.131877 6.047391 4.950192 0.000000 41 H 4.515274 6.282799 4.761512 2.498849 4.299288 42 H 6.394272 7.166114 4.506691 5.344270 4.655069 43 H 6.816020 5.599291 6.650654 8.332478 9.349272 44 H 7.244548 8.325996 3.662061 4.639137 7.108599 45 H 8.028966 6.785758 7.414467 9.288291 11.167946 46 H 5.482125 4.845330 4.478989 6.044112 9.511433 47 H 9.751574 8.559797 8.797375 10.735300 13.276244 48 H 7.808063 7.138993 6.533391 8.108690 11.938666 41 42 43 44 45 41 H 0.000000 42 H 6.217707 0.000000 43 H 10.473611 7.597073 0.000000 44 H 5.766184 4.166474 9.281424 0.000000 45 H 11.638144 9.138450 2.245585 10.004346 0.000000 46 H 8.497676 8.098937 4.796305 7.573898 4.297090 47 H 13.190346 11.064125 4.696870 11.209069 2.451697 48 H 10.539259 10.243449 6.345036 9.119141 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2641089826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3001 2565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3364 2803. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000002868 -0.000001902 2 9 0.000000305 -0.000002237 -0.000000764 3 9 -0.000000065 0.000001189 -0.000000214 4 8 -0.000000067 0.000001319 0.000000539 5 7 0.000000011 -0.000001237 0.000002905 6 7 0.000000092 -0.000000239 -0.000001203 7 7 -0.000000071 0.000000513 0.000003145 8 7 0.000000144 -0.000001341 0.000004689 9 7 -0.000000254 0.000002446 -0.000000005 10 6 0.000000025 0.000000035 0.000000012 11 6 0.000000210 -0.000000394 -0.000001531 12 6 0.000000187 -0.000001450 0.000001145 13 6 0.000000044 0.000000373 0.000000020 14 6 0.000000042 0.000001048 -0.000002660 15 6 0.000000270 -0.000000979 -0.000001575 16 6 -0.000000002 -0.000000873 -0.000000185 17 6 -0.000000340 0.000001811 0.000000115 18 6 0.000000154 -0.000001009 -0.000001492 19 6 0.000000091 -0.000000549 -0.000000512 20 6 -0.000000313 0.000002073 0.000000286 21 6 -0.000000366 -0.000001452 0.000003504 22 6 0.000000463 -0.000002546 -0.000001714 23 6 -0.000000090 0.000000930 -0.000000230 24 6 0.000000093 -0.000000309 -0.000001057 25 6 -0.000000562 0.000000234 0.000005034 26 6 0.000000124 -0.000001157 -0.000001131 27 6 -0.000000045 0.000001254 -0.000000679 28 6 0.000000114 -0.000000408 -0.000000925 29 6 -0.000000212 0.000001917 -0.000000352 30 6 -0.000000043 0.000001120 -0.000000577 31 6 -0.000000335 0.000001841 -0.000000150 32 1 0.000000232 -0.000001276 -0.000001988 33 1 0.000000140 -0.000001394 0.000001349 34 1 0.000000180 -0.000002407 0.000000856 35 1 -0.000000098 0.000001932 -0.000002263 36 1 -0.000000041 0.000001447 -0.000002719 37 1 0.000000121 0.000000698 -0.000003812 38 1 -0.000000299 0.000001418 0.000001749 39 1 -0.000000317 0.000002708 0.000000616 40 1 0.000000218 -0.000001479 -0.000000800 41 1 -0.000000383 0.000003230 0.000000511 42 1 0.000000170 -0.000002958 0.000003146 43 1 0.000000536 -0.000003490 -0.000001776 44 1 -0.000000388 0.000000956 0.000005680 45 1 0.000000347 -0.000002345 -0.000001423 46 1 -0.000000180 0.000001851 -0.000000626 47 1 0.000000184 -0.000001083 -0.000000921 48 1 -0.000000364 0.000003136 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005680 RMS 0.000001529 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 0.000000064 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= -3.91D-11 DEPred=-4.47D-12 R= 8.76D+00 Trust test= 8.76D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-7.20790257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13467 0.86533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 -0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 -0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05014 0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 -0.00000 -0.00000 0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 0.00000 -0.00000 0.00000 0.00000 2.09780 A4 1.91100 -0.00000 -0.00000 0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 0.00000 1.79151 A9 1.87362 0.00000 -0.00000 0.00000 -0.00000 1.87362 A10 1.90485 0.00000 -0.00000 0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 -0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 -0.00000 0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 -0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89313 -0.00000 -0.00000 0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 0.00000 -0.00000 0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 0.00000 1.92551 A31 1.93061 -0.00000 -0.00000 0.00000 -0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 -0.00000 0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 0.00000 0.00000 -0.00000 0.00000 2.10882 A38 2.19148 -0.00000 -0.00000 0.00000 -0.00000 2.19147 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 0.00000 2.04284 A41 2.15791 -0.00000 -0.00000 0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 -0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 -0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 0.00000 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-3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.245286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699217 2.560504 2 9 0 -3.564197 -1.141130 1.726121 3 9 0 -6.997832 -1.095848 -1.446810 4 8 0 -0.865138 0.299095 -1.248629 5 7 0 -2.138673 2.031012 0.744895 6 7 0 1.551828 -1.018687 0.226075 7 7 0 -1.836899 2.740390 -0.362837 8 7 0 -3.519337 3.728124 0.763300 9 7 0 8.662027 0.908805 -1.677649 10 6 0 -1.555350 -0.206460 -0.134785 11 6 0 -0.883257 -1.559379 0.254224 12 6 0 -1.436214 0.798075 1.034072 13 6 0 -3.029950 -0.451156 -0.476843 14 6 0 -0.800264 -2.502914 -0.946777 15 6 0 0.480486 -1.380405 0.864376 16 6 0 -3.962136 -0.902164 0.458144 17 6 0 -3.507682 -0.230947 -1.770221 18 6 0 2.651604 -0.963633 1.052155 19 6 0 -5.296488 -1.126407 0.164192 20 6 0 -4.838477 -0.441990 -2.116399 21 6 0 -3.143229 2.630370 1.400123 22 6 0 2.402604 -1.301833 2.359310 23 6 0 -5.711756 -0.886713 -1.136779 24 6 0 3.948688 -0.565170 0.487652 25 6 0 -2.694750 3.745798 -0.308726 26 6 0 5.109998 -0.509805 1.272892 27 6 0 4.036721 -0.229546 -0.871127 28 6 0 6.322514 -0.131778 0.722087 29 6 0 5.244363 0.149968 -1.433816 30 6 0 6.396692 0.200990 -0.638260 31 6 0 7.645461 0.591204 -1.211221 32 1 0 -1.524016 -2.012521 1.016867 33 1 0 -0.379397 1.029937 1.189481 34 1 0 -1.852694 0.390279 1.955059 35 1 0 -0.145848 -2.084464 -1.712897 36 1 0 -1.791233 -2.664031 -1.378807 37 1 0 -0.399250 -3.470732 -0.634995 38 1 0 -1.068409 1.252695 -1.303746 39 1 0 -2.801793 0.108814 -2.519680 40 1 0 -5.983363 -1.475458 0.925911 41 1 0 -5.196858 -0.267900 -3.124655 42 1 0 -3.555703 2.243200 2.321517 43 1 0 3.085089 -1.341534 3.196197 44 1 0 -2.716501 4.514510 -1.069117 45 1 0 5.073544 -0.764619 2.326797 46 1 0 3.139909 -0.270848 -1.478755 47 1 0 7.214237 -0.092769 1.338432 48 1 0 5.301337 0.407609 -2.486076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430597 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595133 4.267119 6.292463 0.000000 5 N 5.055920 3.613503 6.179988 2.931819 0.000000 6 N 2.560021 5.332808 8.712129 3.122984 4.815562 7 N 5.912210 4.734291 6.521270 2.772881 1.349577 8 N 7.136060 4.963736 6.344700 4.780258 2.187867 9 N 9.345860 12.855677 15.789336 9.556290 11.125790 10 C 3.848768 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653927 2.961040 6.377564 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918412 4.078990 6.374929 2.818968 5.020914 15 C 1.746932 4.142381 7.832484 3.015993 4.302562 16 C 5.222128 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254751 9.968648 4.388117 5.657655 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646685 21 C 5.937868 3.808898 6.070230 4.200051 1.340778 22 C 1.710429 6.002454 10.143825 5.124288 5.859811 23 C 7.489973 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128795 5.189851 6.622862 25 C 7.053733 5.364570 6.576724 4.013809 2.088021 26 C 4.698071 8.708940 12.423357 6.535644 7.699205 27 C 4.973003 8.083974 11.083468 4.944713 6.771790 28 C 6.072588 9.988690 13.530158 7.465368 8.733262 29 C 6.289889 9.446844 12.305429 6.114126 7.924287 30 C 6.761257 10.325254 13.481425 7.288096 8.838243 31 C 8.185532 11.716884 14.742038 8.515693 10.081107 32 H 2.767223 2.329098 6.072286 3.303053 4.099015 33 H 3.256717 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308001 6.344584 3.353684 2.058709 35 H 4.383496 4.939821 6.928049 2.532642 5.191265 36 H 4.786746 3.886284 5.438061 3.107204 5.164712 37 H 3.830533 4.584626 7.059774 3.847752 5.932864 38 H 5.192027 4.597766 6.379199 0.976581 2.438888 39 H 6.457624 4.491152 4.495443 2.324308 3.846040 40 H 6.933695 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754446 5.441591 42 H 5.843720 3.436314 6.098999 4.874897 2.130430 43 H 2.445228 6.812803 11.103296 6.168665 6.683609 44 H 7.988079 6.365392 7.067430 4.607548 3.129264 45 H 4.428415 8.666784 12.651797 7.013067 7.895191 46 H 4.905287 7.481554 10.171305 4.051937 6.173055 47 H 6.770904 10.836236 14.517116 8.492511 9.609353 48 H 7.114108 9.936744 12.434228 6.290347 8.272143 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966889 2.252643 0.000000 9 N 7.608832 10.738291 12.739405 0.000000 10 C 3.231794 2.969041 4.488290 10.393221 0.000000 11 C 2.494550 4.447271 5.930073 10.046717 1.559945 12 C 3.589134 2.425797 3.605261 10.456585 1.545803 13 C 4.669997 3.409155 4.386780 11.831896 1.533403 14 C 3.018418 5.376601 7.010246 10.085086 2.550135 15 C 1.298477 4.884392 6.488904 8.867919 2.553645 16 C 5.520076 4.296376 4.661411 12.930999 2.574527 17 C 5.495851 3.687966 4.700330 12.223315 2.546930 18 C 1.376571 5.989045 7.757354 6.861708 4.436283 19 C 6.849443 5.215232 5.204197 14.225844 3.864169 20 C 6.830502 4.712960 5.236663 13.575005 3.842030 21 C 6.061152 2.196960 1.323656 12.320736 3.595122 22 C 2.314019 6.459337 7.932030 7.769449 4.804763 23 C 7.391511 5.363709 5.451029 14.495588 4.329254 24 C 2.453373 6.717372 8.618571 5.392281 5.550724 25 C 6.404667 1.322755 1.352588 11.785537 4.116895 26 C 3.743709 7.842114 9.627313 4.830638 6.819123 27 C 2.828655 6.601385 8.684959 4.831126 5.640389 28 C 4.877712 8.717937 10.571782 3.509255 7.924680 29 C 4.213764 7.615875 9.717662 3.509376 6.931856 30 C 5.070245 8.620698 10.617564 2.590961 7.978375 31 C 6.464513 9.759811 11.764001 1.162684 9.297844 32 H 3.327743 4.958996 6.082812 10.933894 2.142228 33 H 2.975675 2.731237 4.161859 9.485909 2.159913 34 H 4.070054 3.300896 3.916529 11.136642 2.193617 35 H 2.788834 5.287867 7.162273 9.302665 2.829141 36 H 4.056952 5.499277 6.959498 11.051023 2.764578 37 H 3.249719 6.381140 7.969548 10.118015 3.498893 38 H 3.790142 1.920709 4.050614 9.743688 1.932024 39 H 5.269197 3.536691 4.938849 11.522507 2.709380 40 H 7.581392 6.052058 5.759785 15.064882 4.726809 41 H 7.572043 5.288362 5.822240 13.983818 4.712078 42 H 6.412305 3.226026 2.152757 12.924661 4.004454 43 H 3.358086 7.318114 8.674033 7.740842 5.823874 44 H 7.107210 2.102387 2.149581 11.951667 4.950637 45 H 4.108536 8.202039 9.821755 5.631443 7.093178 46 H 2.446979 5.922960 8.084810 5.650215 4.884246 47 H 5.844445 9.635568 11.407876 3.492276 8.893197 48 H 4.842406 7.804128 9.969381 3.492706 7.274600 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812301 4.486717 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451315 5.905973 4.275571 2.218719 19 C 4.435333 4.400232 2.450324 4.831672 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169037 21 C 4.896382 2.530849 3.609935 6.111303 5.431819 22 C 3.910831 4.571914 6.187087 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526271 24 C 4.938688 5.581594 7.045895 5.325879 3.582591 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679856 8.326089 6.620469 4.728341 27 C 5.219296 5.885474 7.081130 5.345124 4.121074 28 C 7.360711 7.820475 9.434406 7.690342 5.975668 29 C 6.581723 7.151268 8.351132 6.619102 5.506201 30 C 7.542750 8.031663 9.450551 7.694313 6.305570 31 C 8.916926 9.357401 10.751289 8.998542 7.715711 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125483 35 H 2.165422 4.185680 3.537452 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782054 3.746071 39 H 3.762737 3.868984 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605991 6.464841 41 H 5.629555 5.707342 3.426366 5.391519 7.027252 42 H 5.086774 2.870214 3.920049 6.387471 5.616457 43 H 4.944737 5.449302 7.188719 5.797327 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979194 45 H 6.356940 6.818365 8.580517 6.945472 4.859429 46 H 4.566114 5.328959 6.253279 4.559614 3.714015 47 H 8.300353 8.701526 10.409949 8.675437 6.872128 48 H 7.044678 7.611734 8.613062 6.933262 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814649 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746562 4.286145 6.827740 4.503046 4.967814 22 C 6.654628 7.289122 1.372965 8.007830 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918054 7.797894 1.469648 9.267843 9.165726 25 C 4.878310 4.314085 7.253568 5.543562 5.039922 26 C 9.117093 9.143452 2.509658 10.483529 10.510188 27 C 8.136405 7.597788 2.481219 9.433188 8.964651 28 C 10.316840 10.141705 3.778426 11.674834 11.520458 29 C 9.457596 8.766787 3.760660 10.737426 10.123241 30 C 10.474940 9.978202 4.270776 11.795608 11.350213 31 C 11.821727 11.197366 5.699034 13.127680 12.559281 32 H 2.736694 3.857045 4.305487 3.967846 4.823854 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891524 4.123423 4.789260 4.167405 5.117064 35 H 4.547011 3.839367 4.089928 5.565108 4.988116 36 H 3.345353 3.003215 5.342259 4.126978 3.842812 37 H 4.526218 4.631122 4.294151 5.487941 5.574457 38 H 4.015138 2.892895 4.929593 5.068690 4.212573 39 H 3.352001 1.084161 6.606640 3.866839 2.148046 40 H 2.152401 3.866126 8.651043 1.083443 3.410934 41 H 3.842301 2.165449 8.917855 3.400511 1.084124 42 H 3.678404 4.781843 7.101107 4.363328 5.343299 43 H 7.573200 8.328465 2.219827 8.915726 9.582053 44 H 5.764069 4.861777 7.957789 6.324344 5.492401 45 H 9.227909 9.524065 2.744105 10.599308 10.867118 46 H 7.388449 6.654097 2.669063 8.637364 8.005656 47 H 11.240167 11.164335 4.653813 12.608152 12.542956 48 H 9.807949 8.861096 4.628225 11.031365 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040145 8.845213 0.000000 24 C 7.831946 2.536957 9.801344 0.000000 25 C 2.089372 7.653758 5.590005 7.959519 0.000000 26 C 8.831344 3.022846 11.093193 1.402964 9.029162 27 C 8.055394 3.775694 9.774213 1.402382 7.837879 28 C 9.883799 4.406271 12.200367 2.424425 9.869611 29 C 9.194309 4.956927 11.009064 2.425332 8.787795 30 C 10.053207 5.215040 12.167420 2.801321 9.763635 31 C 11.285971 6.619655 13.438937 4.229598 10.848314 32 H 4.932055 4.210175 4.841776 5.685542 6.023790 33 H 3.200707 3.813814 6.125282 4.665753 3.870579 34 H 2.644133 4.597197 5.107106 6.059885 4.134403 35 H 6.395689 4.867236 5.722399 4.890388 6.516176 36 H 6.130336 5.780775 4.311373 6.390273 6.561046 37 H 6.992465 4.639005 5.928883 5.348570 7.579847 38 H 3.676108 5.656105 5.115233 5.628944 3.138568 39 H 4.673294 7.271878 3.372147 7.420734 4.257632 40 H 5.014883 8.509360 2.162193 9.983303 6.292918 41 H 5.752475 9.428399 2.144692 9.837588 5.504523 42 H 1.081204 6.933260 5.138553 8.219847 3.149161 43 H 7.602226 1.080621 9.816619 2.946992 8.460021 44 H 3.135160 8.472851 6.176515 8.523581 1.081474 45 H 8.938682 2.724625 11.328458 2.165072 9.361423 46 H 7.495521 4.041941 8.879651 2.146511 7.179531 47 H 10.709641 5.065160 13.184776 3.407462 10.753407 48 H 9.557923 5.899373 11.170680 3.408667 8.934303 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516193 8.389081 33 H 5.701861 5.033339 6.817892 6.267592 7.067048 34 H 7.053693 6.561762 8.284128 7.868319 8.649479 35 H 6.246471 4.652223 7.182049 5.841656 7.013057 36 H 7.700597 6.336364 8.755510 7.577680 8.706254 37 H 6.539032 5.498990 7.627084 6.752626 7.724402 38 H 6.922297 5.333531 7.787587 6.409682 7.568136 39 H 8.795608 7.042548 9.686068 8.119201 9.389374 40 H 11.140715 10.255911 12.380695 11.587586 12.590586 41 H 11.208399 9.504674 12.145447 10.585492 11.866440 42 H 9.152760 8.599555 10.284836 9.794146 10.582110 43 H 2.913954 4.322643 4.250371 5.322036 5.296145 44 H 9.590768 8.255379 10.319893 9.086121 10.091699 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387741 3.255226 0.000000 34 H 10.014022 2.600323 1.779291 0.000000 35 H 8.253204 3.058780 4.263548 4.742529 0.000000 36 H 9.983778 2.497023 4.715378 4.521864 1.776177 37 H 9.030434 2.473889 4.856453 4.871169 1.774211 38 H 8.739432 4.031682 2.596256 3.461022 3.486425 39 H 10.539918 4.317399 4.524859 4.582935 3.537713 40 H 13.949310 4.492492 6.144176 4.647854 6.435120 41 H 13.012472 5.803936 6.595763 6.117199 5.550285 42 H 11.860666 4.892956 3.583633 2.543196 6.828783 43 H 6.630068 5.142329 4.653326 5.377852 5.923690 44 H 11.080740 6.955248 4.765036 5.186625 7.111201 45 H 4.579365 6.841124 5.852220 7.031696 6.730763 46 H 4.595074 5.568999 4.604025 6.095429 3.760349 47 H 2.674790 8.952425 7.677626 9.100704 8.212692 48 H 2.674674 8.044444 6.794685 8.420459 6.039872 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817237 0.000000 39 H 3.164094 4.705040 2.406569 0.000000 40 H 4.929339 6.131872 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394268 7.166113 4.506691 5.344265 4.655068 43 H 6.816023 5.599298 6.650643 8.332474 9.349275 44 H 7.244549 8.325996 3.662061 4.639134 7.108603 45 H 8.028975 6.785775 7.414445 9.288281 11.167943 46 H 5.482105 4.845290 4.479035 6.044128 9.511445 47 H 9.751578 8.559804 8.797364 10.735293 13.276244 48 H 7.808045 7.138958 6.533433 8.108706 11.938678 41 42 43 44 45 41 H 0.000000 42 H 6.217701 0.000000 43 H 10.473609 7.597071 0.000000 44 H 5.766182 4.166474 9.281411 0.000000 45 H 11.638136 9.138430 2.245582 10.004311 0.000000 46 H 8.497686 8.098995 4.796306 7.573969 4.297090 47 H 13.190341 11.064123 4.696868 11.209054 2.451696 48 H 10.539269 10.243510 6.345035 9.119218 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637752669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3672 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1443 721. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000445 -0.000002904 -0.000001939 2 9 0.000000287 -0.000002225 -0.000000769 3 9 -0.000000137 0.000001184 -0.000000233 4 8 -0.000000154 0.000001371 0.000000558 5 7 -0.000000004 -0.000001022 0.000002693 6 7 0.000000102 -0.000000195 -0.000001283 7 7 -0.000000243 0.000000297 0.000003485 8 7 -0.000000121 -0.000001102 0.000004788 9 7 -0.000000260 0.000002465 0.000000001 10 6 -0.000000025 0.000000057 0.000000045 11 6 0.000000155 -0.000000386 -0.000001554 12 6 0.000000078 -0.000001286 0.000001189 13 6 -0.000000038 0.000000329 0.000000007 14 6 0.000000031 0.000001020 -0.000002657 15 6 0.000000194 -0.000000973 -0.000001521 16 6 0.000000120 -0.000000816 -0.000000332 17 6 -0.000000240 0.000001784 0.000000274 18 6 0.000000194 -0.000001056 -0.000001325 19 6 0.000000096 -0.000000550 -0.000000479 20 6 -0.000000270 0.000002089 0.000000240 21 6 -0.000000013 -0.000001829 0.000003532 22 6 0.000000398 -0.000002555 -0.000001716 23 6 -0.000000070 0.000000925 -0.000000182 24 6 0.000000090 -0.000000329 -0.000001044 25 6 -0.000000295 0.000000144 0.000004796 26 6 0.000000205 -0.000001158 -0.000001144 27 6 -0.000000087 0.000001255 -0.000000697 28 6 0.000000096 -0.000000436 -0.000000932 29 6 -0.000000151 0.000001970 -0.000000373 30 6 -0.000000060 0.000001127 -0.000000530 31 6 -0.000000312 0.000001828 -0.000000168 32 1 0.000000249 -0.000001287 -0.000001992 33 1 0.000000107 -0.000001416 0.000001341 34 1 0.000000218 -0.000002395 0.000000819 35 1 -0.000000092 0.000001935 -0.000002264 36 1 -0.000000021 0.000001446 -0.000002710 37 1 0.000000134 0.000000683 -0.000003813 38 1 -0.000000260 0.000001387 0.000001700 39 1 -0.000000336 0.000002689 0.000000603 40 1 0.000000209 -0.000001468 -0.000000794 41 1 -0.000000393 0.000003223 0.000000495 42 1 0.000000143 -0.000002919 0.000003166 43 1 0.000000504 -0.000003488 -0.000001828 44 1 -0.000000431 0.000001018 0.000005652 45 1 0.000000346 -0.000002373 -0.000001434 46 1 -0.000000195 0.000001879 -0.000000619 47 1 0.000000172 -0.000001105 -0.000000943 48 1 -0.000000369 0.000003170 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001528 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 0.000000017 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.73D-11 DEPred=-2.25D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.68158424D-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: 0.75570 0.24430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 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0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.322241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699191 2.560513 2 9 0 -3.564200 -1.141139 1.726117 3 9 0 -6.997825 -1.095858 -1.446826 4 8 0 -0.865135 0.299104 -1.248619 5 7 0 -2.138684 2.031013 0.744902 6 7 0 1.551831 -1.018685 0.226077 7 7 0 -1.836904 2.740396 -0.362826 8 7 0 -3.519357 3.728118 0.763299 9 7 0 8.662033 0.908778 -1.677664 10 6 0 -1.555351 -0.206455 -0.134779 11 6 0 -0.883254 -1.559373 0.254230 12 6 0 -1.436223 0.798078 1.034080 13 6 0 -3.029948 -0.451156 -0.476843 14 6 0 -0.800259 -2.502908 -0.946771 15 6 0 0.480488 -1.380396 0.864381 16 6 0 -3.962136 -0.902170 0.458140 17 6 0 -3.507677 -0.230943 -1.770222 18 6 0 2.651607 -0.963625 1.052158 19 6 0 -5.296486 -1.126417 0.164181 20 6 0 -4.838470 -0.441990 -2.116405 21 6 0 -3.143250 2.630364 1.400122 22 6 0 2.402605 -1.301811 2.359315 23 6 0 -5.711750 -0.886719 -1.136790 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694760 3.745799 -0.308719 26 6 0 5.110005 -0.509815 1.272887 27 6 0 4.036721 -0.229541 -0.871128 28 6 0 6.322521 -0.131795 0.722078 29 6 0 5.244364 0.149966 -1.433820 30 6 0 6.396696 0.200976 -0.638269 31 6 0 7.645466 0.591183 -1.211233 32 1 0 -1.524013 -2.012516 1.016873 33 1 0 -0.379407 1.029943 1.189495 34 1 0 -1.852705 0.390279 1.955064 35 1 0 -0.145845 -2.084456 -1.712891 36 1 0 -1.791228 -2.664027 -1.378801 37 1 0 -0.399243 -3.470725 -0.634989 38 1 0 -1.068408 1.252704 -1.303735 39 1 0 -2.801786 0.108823 -2.519677 40 1 0 -5.983362 -1.475473 0.925897 41 1 0 -5.196848 -0.267898 -3.124662 42 1 0 -3.555730 2.243189 2.321511 43 1 0 3.085090 -1.341504 3.196203 44 1 0 -2.716508 4.514514 -1.069108 45 1 0 5.073553 -0.764634 2.326791 46 1 0 3.139907 -0.270835 -1.478752 47 1 0 7.214247 -0.092796 1.338419 48 1 0 5.301335 0.407610 -2.486079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055910 3.613506 6.179988 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122983 4.815572 7 N 5.912196 4.734295 6.521274 2.772882 1.349577 8 N 7.136051 4.963738 6.344694 4.780256 2.187867 9 N 9.345860 12.855686 15.789332 9.556292 11.125813 10 C 3.848763 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653918 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918417 4.078984 6.374925 2.818970 5.020913 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465656 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388113 5.657663 19 C 6.530302 2.332525 2.343253 4.864667 4.503145 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937862 3.808898 6.070222 4.200048 1.340778 22 C 1.710429 6.002460 10.143827 5.124281 5.859809 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636038 11.128794 5.189849 6.622875 25 C 7.053721 5.364574 6.576725 4.013808 2.088021 26 C 4.698071 8.708951 12.423358 6.535644 7.699225 27 C 4.973002 8.083978 11.083463 4.944710 6.771801 28 C 6.072588 9.988700 13.530159 7.465368 8.733284 29 C 6.289889 9.446849 12.305423 6.114125 7.924302 30 C 6.761257 10.325262 13.481422 7.288096 8.838264 31 C 8.185532 11.716893 14.742034 8.515693 10.081129 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256702 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344582 3.353684 2.058709 35 H 4.383500 4.939816 6.928041 2.532644 5.191265 36 H 4.786750 3.886275 5.438055 3.107208 5.164711 37 H 3.830542 4.584621 7.059770 3.847753 5.932864 38 H 5.192015 4.597767 6.379201 0.976581 2.438886 39 H 6.457621 4.491152 4.495443 2.324309 3.846036 40 H 6.933700 2.569917 2.608268 5.837285 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843717 3.436312 6.098985 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168656 6.683604 44 H 7.988066 6.365397 7.067434 4.607547 3.129264 45 H 4.428415 8.666796 12.651801 7.013068 7.895213 46 H 4.905287 7.481555 10.171297 4.051932 6.173059 47 H 6.770905 10.836248 14.517119 8.492513 9.609378 48 H 7.114108 9.936747 12.434219 6.290345 8.272156 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608831 10.738309 12.739436 0.000000 10 C 3.231797 2.969042 4.488288 10.393227 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589145 2.425797 3.605261 10.456604 1.545803 13 C 4.669998 3.409158 4.386775 11.831898 1.533403 14 C 3.018414 5.376603 7.010243 10.085077 2.550135 15 C 1.298477 4.884390 6.488905 8.867918 2.553644 16 C 5.520078 4.296380 4.661409 12.931003 2.574527 17 C 5.495850 3.687968 4.700322 12.223312 2.546930 18 C 1.376571 5.989046 7.757363 6.861708 4.436284 19 C 6.849445 5.215237 5.204194 14.225845 3.864169 20 C 6.830501 4.712963 5.236654 13.575001 3.842030 21 C 6.061165 2.196960 1.323656 12.320768 3.595119 22 C 2.314019 6.459329 7.932030 7.769449 4.804761 23 C 7.391511 5.363714 5.451022 14.495585 4.329254 24 C 2.453373 6.717379 8.618587 5.392281 5.550728 25 C 6.404674 1.322755 1.352588 11.785561 4.116895 26 C 3.743709 7.842128 9.627338 4.830638 6.819128 27 C 2.828654 6.601391 8.684972 4.831126 5.640391 28 C 4.877712 8.717954 10.571811 3.509255 7.924686 29 C 4.213764 7.615885 9.717680 3.509375 6.931859 30 C 5.070245 8.620712 10.617590 2.590961 7.978380 31 C 6.464512 9.759828 11.764030 1.162684 9.297849 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975690 2.731235 4.161860 9.485932 2.159913 34 H 4.070067 3.300896 3.916529 11.136664 2.193617 35 H 2.788829 5.287869 7.162270 9.302655 2.829140 36 H 4.056948 5.499281 6.959493 11.051014 2.764578 37 H 3.249712 6.381142 7.969546 10.118001 3.498893 38 H 3.790143 1.920709 4.050612 9.743694 1.932024 39 H 5.269196 3.536691 4.938839 11.522502 2.709380 40 H 7.581394 6.052064 5.759784 15.064886 4.726809 41 H 7.572041 5.288364 5.822229 13.983810 4.712078 42 H 6.412319 3.226026 2.152757 12.924696 4.004451 43 H 3.358086 7.318102 8.674031 7.740843 5.823870 44 H 7.107216 2.102387 2.149581 11.951689 4.950637 45 H 4.108536 8.202054 9.821784 5.631443 7.093184 46 H 2.446979 5.922959 8.084814 5.650215 4.884245 47 H 5.844445 9.635588 11.407910 3.492276 8.893204 48 H 4.842405 7.804137 9.969395 3.492705 7.274602 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831666 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896380 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581606 7.045897 5.325874 3.582590 25 C 5.634121 3.475066 4.213674 6.560685 6.142983 26 C 6.169148 6.679873 8.326093 6.620462 4.728341 27 C 5.219295 5.885485 7.081129 5.345119 4.121074 28 C 7.360711 7.820493 9.434409 7.690334 5.975667 29 C 6.581722 7.151281 8.351131 6.619096 5.506201 30 C 7.542749 8.031681 9.450553 7.694305 6.305569 31 C 8.916924 9.357420 10.751291 8.998534 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707341 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979192 45 H 6.356939 6.818384 8.580522 6.945465 4.859429 46 H 4.566112 5.328964 6.253275 4.559612 3.714015 47 H 8.300352 8.701547 10.409954 8.675428 6.872127 48 H 7.044676 7.611746 8.613059 6.933256 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827752 4.503041 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469647 9.267845 9.165724 25 C 4.878312 4.314082 7.253572 5.543564 5.039920 26 C 9.117099 9.143452 2.509658 10.483534 10.510188 27 C 8.136406 7.597783 2.481219 9.433187 8.964645 28 C 10.316846 10.141705 3.778426 11.674839 11.520457 29 C 9.457597 8.766782 3.760659 10.737425 10.123234 30 C 10.474944 9.978200 4.270776 11.795610 11.350209 31 C 11.821731 11.197363 5.699034 13.127682 12.559277 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891523 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839363 4.089926 5.565101 4.988111 36 H 3.345345 3.003216 5.342257 4.126970 3.842811 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101122 4.363318 5.343286 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764073 4.861776 7.957791 6.324349 5.492402 45 H 9.227917 9.524067 2.744105 10.599316 10.867120 46 H 7.388447 6.654090 2.669063 8.637359 8.005647 47 H 11.240175 11.164336 4.653813 12.608159 12.542956 48 H 9.807948 8.861089 4.628224 11.031362 10.182049 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040137 8.845215 0.000000 24 C 7.831964 2.536957 9.801344 0.000000 25 C 2.089372 7.653752 5.590005 7.959529 0.000000 26 C 8.831371 3.022846 11.093195 1.402964 9.029180 27 C 8.055409 3.775693 9.774209 1.402382 7.837887 28 C 9.883829 4.406271 12.200368 2.424425 9.869633 29 C 9.194328 4.956927 11.009059 2.425332 8.787808 30 C 10.053234 5.215040 12.167419 2.801321 9.763654 31 C 11.286001 6.619654 13.438934 4.229597 10.848337 32 H 4.932052 4.210176 4.841779 5.685541 6.023790 33 H 3.200708 3.813811 6.125282 4.665770 3.870579 34 H 2.644134 4.597201 5.107104 6.059900 4.134403 35 H 6.395687 4.867237 5.722392 4.890383 6.516176 36 H 6.130330 5.780777 4.311368 6.390268 6.561046 37 H 6.992462 4.639009 5.928880 5.348562 7.579847 38 H 3.676106 5.656095 5.115235 5.628944 3.138567 39 H 4.673284 7.271874 3.372147 7.420730 4.257627 40 H 5.014880 8.509365 2.162193 9.983306 6.292921 41 H 5.752465 9.428397 2.144692 9.837584 5.504520 42 H 1.081204 6.933269 5.138540 8.219869 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460012 44 H 3.135160 8.472842 6.176518 8.523589 1.081474 45 H 8.938712 2.724625 11.328463 2.165072 9.361443 46 H 7.495527 4.041941 8.879644 2.146511 7.179531 47 H 10.709676 5.065160 13.184779 3.407462 10.753433 48 H 9.557939 5.899373 11.170673 3.408667 8.934313 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701881 5.033354 6.817914 6.267611 7.067070 34 H 7.053713 6.561775 8.284150 7.868334 8.649499 35 H 6.246464 4.652218 7.182041 5.841650 7.013049 36 H 7.700590 6.336359 8.755502 7.577674 8.706247 37 H 6.539020 5.498983 7.627070 6.752617 7.724389 38 H 6.922300 5.333530 7.787592 6.409683 7.568140 39 H 8.795606 7.042541 9.686065 8.119194 9.389370 40 H 11.140722 10.255911 12.380702 11.587586 12.590589 41 H 11.208397 9.504666 12.145443 10.585483 11.866434 42 H 9.152792 8.599572 10.284871 9.794169 10.582141 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590784 8.255384 10.319912 9.086131 10.091716 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387764 3.255223 0.000000 34 H 10.014043 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030420 2.473889 4.856454 4.871169 1.774211 38 H 8.739437 4.031682 2.596254 3.461022 3.486426 39 H 10.539913 4.317403 4.524858 4.582934 3.537711 40 H 13.949313 4.492493 6.144177 4.647853 6.435113 41 H 13.012465 5.803940 6.595762 6.117198 5.550280 42 H 11.860699 4.892952 3.583636 2.543196 6.828779 43 H 6.630068 5.142331 4.653319 5.377855 5.923692 44 H 11.080760 6.955249 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852241 7.031719 6.730756 46 H 4.595074 5.568998 4.604035 6.095436 3.760346 47 H 2.674790 8.952425 7.677650 9.100728 8.212683 48 H 2.674674 8.044443 6.794702 8.420472 6.039866 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929329 6.131866 6.047395 4.950192 0.000000 41 H 4.515276 6.282801 4.761515 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655059 43 H 6.816026 5.599303 6.650631 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639131 7.108609 45 H 8.028968 6.785762 7.414449 9.288280 11.167953 46 H 5.482102 4.845287 4.479030 6.044119 9.511442 47 H 9.751569 8.559789 8.797370 10.735291 13.276252 48 H 7.808039 7.138950 6.533433 8.108698 11.938676 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473608 7.597078 0.000000 44 H 5.766181 4.166474 9.281399 0.000000 45 H 11.638137 9.138465 2.245583 10.004329 0.000000 46 H 8.497676 8.099004 4.796306 7.573967 4.297090 47 H 13.190339 11.064163 4.696869 11.209077 2.451696 48 H 10.539257 10.243528 6.345035 9.119226 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636846731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2347 2241. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000436 -0.000002922 -0.000001928 2 9 0.000000293 -0.000002221 -0.000000726 3 9 -0.000000120 0.000001189 -0.000000226 4 8 -0.000000238 0.000001345 0.000000568 5 7 -0.000000032 -0.000001012 0.000002712 6 7 0.000000083 -0.000000147 -0.000001222 7 7 -0.000000241 0.000000260 0.000003486 8 7 -0.000000145 -0.000001122 0.000004867 9 7 -0.000000304 0.000002458 0.000000023 10 6 0.000000015 0.000000007 0.000000082 11 6 0.000000107 -0.000000356 -0.000001568 12 6 0.000000066 -0.000001307 0.000001250 13 6 -0.000000035 0.000000330 -0.000000000 14 6 0.000000034 0.000000998 -0.000002648 15 6 0.000000212 -0.000000991 -0.000001558 16 6 0.000000135 -0.000000795 -0.000000430 17 6 -0.000000215 0.000001774 0.000000318 18 6 0.000000210 -0.000001064 -0.000001364 19 6 0.000000088 -0.000000546 -0.000000495 20 6 -0.000000236 0.000002097 0.000000233 21 6 0.000000020 -0.000001809 0.000003563 22 6 0.000000381 -0.000002589 -0.000001706 23 6 -0.000000112 0.000000914 -0.000000145 24 6 0.000000100 -0.000000329 -0.000001063 25 6 -0.000000275 0.000000152 0.000004738 26 6 0.000000167 -0.000001153 -0.000001152 27 6 -0.000000124 0.000001215 -0.000000667 28 6 0.000000095 -0.000000463 -0.000000771 29 6 -0.000000290 0.000001951 -0.000000466 30 6 -0.000000158 0.000001117 -0.000000473 31 6 -0.000000029 0.000001899 -0.000000295 32 1 0.000000260 -0.000001282 -0.000002003 33 1 0.000000069 -0.000001397 0.000001333 34 1 0.000000234 -0.000002369 0.000000789 35 1 -0.000000095 0.000001934 -0.000002260 36 1 -0.000000009 0.000001441 -0.000002708 37 1 0.000000140 0.000000677 -0.000003820 38 1 -0.000000247 0.000001414 0.000001661 39 1 -0.000000339 0.000002680 0.000000595 40 1 0.000000213 -0.000001462 -0.000000794 41 1 -0.000000397 0.000003225 0.000000477 42 1 0.000000172 -0.000002907 0.000003141 43 1 0.000000494 -0.000003485 -0.000001847 44 1 -0.000000439 0.000001034 0.000005626 45 1 0.000000361 -0.000002352 -0.000001442 46 1 -0.000000158 0.000001874 -0.000000604 47 1 0.000000195 -0.000001079 -0.000000946 48 1 -0.000000341 0.000003172 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001527 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 0.000000022 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= 7.19D-11 DEPred=-1.32D-12 R=-5.43D+01 Trust test=-5.43D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.82517067D-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= 6.91406005D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08571 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09579 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14122 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81115 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39007 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00001 0.00001 -0.98433 D11 1.10211 0.00000 0.00000 0.00001 0.00001 1.10212 D12 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02478 0.00000 0.00000 0.00001 0.00001 -0.02477 D16 -0.00519 0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13787 0.00000 0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D30 -0.92488 0.00000 0.00000 0.00001 0.00001 -0.92488 D31 1.24384 0.00000 0.00000 0.00001 0.00001 1.24385 D32 -2.99117 0.00000 0.00000 0.00001 0.00001 -2.99116 D33 -2.99539 0.00000 0.00000 0.00001 0.00001 -2.99539 D34 -0.82667 0.00000 0.00000 0.00001 0.00001 -0.82666 D35 1.22151 0.00000 0.00000 0.00001 0.00001 1.22151 D36 1.17174 -0.00000 0.00000 0.00001 0.00001 1.17175 D37 -2.94272 0.00000 0.00000 0.00001 0.00001 -2.94271 D38 -0.89454 -0.00000 0.00000 0.00001 0.00001 -0.89454 D39 1.16641 -0.00000 0.00000 0.00000 0.00000 1.16641 D40 -0.91810 0.00000 0.00000 0.00000 0.00000 -0.91810 D41 -3.01913 0.00000 0.00000 0.00000 0.00000 -3.01913 D42 -3.06557 -0.00000 0.00000 0.00000 0.00000 -3.06557 D43 1.13311 -0.00000 0.00000 0.00000 0.00000 1.13311 D44 -0.96792 -0.00000 0.00000 0.00000 0.00000 -0.96792 D45 -0.95905 0.00000 0.00000 0.00000 0.00000 -0.95905 D46 -3.04356 0.00000 0.00000 0.00000 0.00000 -3.04356 D47 1.13859 0.00000 0.00000 0.00000 0.00000 1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09614 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91645 0.00000 0.00000 0.00001 0.00001 1.91646 D64 -1.25246 0.00000 0.00000 0.00001 0.00001 -1.25245 D65 -2.18634 0.00000 0.00000 0.00001 0.00001 -2.18633 D66 0.92793 0.00000 0.00000 0.00001 0.00001 0.92795 D67 -0.12142 0.00000 0.00000 0.00001 0.00001 -0.12141 D68 2.99286 0.00000 0.00000 0.00001 0.00001 2.99287 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 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-0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D105 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000022 0.000004 NO Predicted change in Energy=-4.846585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699225 2.560498 2 9 0 -3.564195 -1.141132 1.726121 3 9 0 -6.997836 -1.095843 -1.446805 4 8 0 -0.865140 0.299095 -1.248632 5 7 0 -2.138670 2.031010 0.744897 6 7 0 1.551828 -1.018688 0.226071 7 7 0 -1.836900 2.740389 -0.362836 8 7 0 -3.519331 3.728125 0.763308 9 7 0 8.662029 0.908808 -1.677642 10 6 0 -1.555350 -0.206460 -0.134787 11 6 0 -0.883257 -1.559381 0.254218 12 6 0 -1.436212 0.798073 1.034070 13 6 0 -3.029951 -0.451156 -0.476843 14 6 0 -0.800265 -2.502914 -0.946784 15 6 0 0.480486 -1.380409 0.864371 16 6 0 -3.962136 -0.902163 0.458145 17 6 0 -3.507685 -0.230945 -1.770221 18 6 0 2.651603 -0.963635 1.052152 19 6 0 -5.296489 -1.126405 0.164194 20 6 0 -4.838481 -0.441986 -2.116396 21 6 0 -3.143223 2.630370 1.400129 22 6 0 2.402603 -1.301840 2.359305 23 6 0 -5.711758 -0.886709 -1.136775 24 6 0 3.948688 -0.565170 0.487651 25 6 0 -2.694749 3.745798 -0.308720 26 6 0 5.109992 -0.509783 1.272898 27 6 0 4.036726 -0.229566 -0.871133 28 6 0 6.322508 -0.131755 0.722095 29 6 0 5.244369 0.149948 -1.433820 30 6 0 6.396692 0.200991 -0.638257 31 6 0 7.645462 0.591206 -1.211216 32 1 0 -1.524017 -2.012524 1.016861 33 1 0 -0.379394 1.029934 1.189478 34 1 0 -1.852690 0.390276 1.955058 35 1 0 -0.145848 -2.084462 -1.712903 36 1 0 -1.791234 -2.664029 -1.378815 37 1 0 -0.399252 -3.470733 -0.635004 38 1 0 -1.068412 1.252695 -1.303748 39 1 0 -2.801796 0.108816 -2.519680 40 1 0 -5.983362 -1.475456 0.925915 41 1 0 -5.196863 -0.267895 -3.124652 42 1 0 -3.555693 2.243199 2.321525 43 1 0 3.085088 -1.341544 3.196193 44 1 0 -2.716502 4.514511 -1.069111 45 1 0 5.073533 -0.764578 2.326808 46 1 0 3.139919 -0.270886 -1.478766 47 1 0 7.214227 -0.092729 1.338445 48 1 0 5.301348 0.407572 -2.486083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430594 0.000000 3 F 8.744706 4.675404 0.000000 4 O 4.595135 4.267119 6.292462 0.000000 5 N 5.055920 3.613503 6.179988 2.931820 0.000000 6 N 2.560021 5.332807 8.712130 3.122985 4.815559 7 N 5.912212 4.734289 6.521267 2.772881 1.349577 8 N 7.136059 4.963736 6.344703 4.780260 2.187867 9 N 9.345860 12.855676 15.789341 9.556294 11.125787 10 C 3.848769 2.893448 5.668601 1.404503 2.473940 11 C 2.830174 3.086884 6.363679 2.390151 3.835066 12 C 3.653928 2.961040 6.377564 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417631 2.906575 14 C 3.918411 4.078992 6.374931 2.818967 5.020914 15 C 1.746932 4.142379 7.832484 3.015995 4.302561 16 C 5.222126 1.350269 3.589125 3.734635 3.465654 17 C 6.248916 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254749 9.968648 4.388118 5.657652 19 C 6.530296 2.332525 2.343253 4.864667 4.503144 20 C 7.395834 4.108229 2.353443 4.133964 4.646685 21 C 5.937867 3.808899 6.070233 4.200052 1.340778 22 C 1.710429 6.002451 10.143823 5.124290 5.859809 23 C 7.489971 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636029 11.128796 5.189853 6.622859 25 C 7.053734 5.364569 6.576723 4.013809 2.088021 26 C 4.698071 8.708933 12.423354 6.535640 7.699189 27 C 4.973003 8.083977 11.083474 4.944723 6.771801 28 C 6.072587 9.988684 13.530157 7.465365 8.733248 29 C 6.289889 9.446847 12.305436 6.114135 7.924297 30 C 6.761257 10.325253 13.481428 7.288099 8.838241 31 C 8.185532 11.716883 14.742042 8.515696 10.081104 32 H 2.767223 2.329098 6.072285 3.303053 4.099015 33 H 3.256718 3.891589 7.434560 2.591227 2.072404 34 H 3.393043 2.308001 6.344584 3.353684 2.058709 35 H 4.383496 4.939823 6.928052 2.532642 5.191265 36 H 4.786745 3.886288 5.438063 3.107202 5.164712 37 H 3.830533 4.584628 7.059775 3.847752 5.932864 38 H 5.192029 4.597765 6.379198 0.976581 2.438888 39 H 6.457624 4.491152 4.495443 2.324308 3.846041 40 H 6.933692 2.569917 2.608268 5.837284 5.206700 41 H 8.351582 5.192123 2.596954 4.754446 5.441591 42 H 5.843717 3.436317 6.099005 4.874899 2.130430 43 H 2.445228 6.812799 11.103294 6.168668 6.683608 44 H 7.988081 6.365390 7.067428 4.607548 3.129264 45 H 4.428414 8.666773 12.651791 7.013059 7.895165 46 H 4.905288 7.481562 10.171315 4.051954 6.173079 47 H 6.770904 10.836227 14.517114 8.492506 9.609332 48 H 7.114109 9.936749 12.434238 6.290359 8.272161 6 7 8 9 10 6 N 0.000000 7 N 5.095188 0.000000 8 N 6.966887 2.252643 0.000000 9 N 7.608833 10.738292 12.739401 0.000000 10 C 3.231793 2.969040 4.488291 10.393223 0.000000 11 C 2.494550 4.447270 5.930074 10.046718 1.559945 12 C 3.589131 2.425797 3.605261 10.456583 1.545803 13 C 4.669997 3.409153 4.386782 11.831898 1.533403 14 C 3.018420 5.376600 7.010248 10.085089 2.550135 15 C 1.298477 4.884393 6.488904 8.867920 2.553645 16 C 5.520075 4.296374 4.661413 12.931000 2.574527 17 C 5.495852 3.687964 4.700334 12.223320 2.546930 18 C 1.376571 5.989044 7.757350 6.861709 4.436282 19 C 6.849443 5.215229 5.204199 14.225846 3.864169 20 C 6.830504 4.712958 5.236667 13.575011 3.842030 21 C 6.061149 2.196960 1.323656 12.320732 3.595123 22 C 2.314018 6.459338 7.932027 7.769449 4.804763 23 C 7.391512 5.363707 5.451032 14.495592 4.329254 24 C 2.453373 6.717371 8.618566 5.392281 5.550724 25 C 6.404666 1.322755 1.352588 11.785536 4.116896 26 C 3.743710 7.842101 9.627292 4.830638 6.819118 27 C 2.828655 6.601400 8.684971 4.831126 5.640396 28 C 4.877713 8.717926 10.571763 3.509255 7.924676 29 C 4.213765 7.615889 9.717673 3.509376 6.931861 30 C 5.070246 8.620698 10.617560 2.590961 7.978376 31 C 6.464513 9.759812 11.763997 1.162684 9.297845 32 H 3.327743 4.958996 6.082813 10.933895 2.142227 33 H 2.975672 2.731238 4.161858 9.485905 2.159913 34 H 4.070051 3.300896 3.916528 11.136638 2.193617 35 H 2.788835 5.287866 7.162275 9.302667 2.829141 36 H 4.056953 5.499275 6.959500 11.051026 2.764577 37 H 3.249721 6.381139 7.969550 10.118019 3.498893 38 H 3.790143 1.920709 4.050615 9.743692 1.932024 39 H 5.269199 3.536690 4.938853 11.522513 2.709380 40 H 7.581392 6.052056 5.759786 15.064884 4.726809 41 H 7.572045 5.288360 5.822244 13.983825 4.712078 42 H 6.412301 3.226026 2.152757 12.924654 4.004456 43 H 3.358086 7.318116 8.674031 7.740842 5.823874 44 H 7.107209 2.102387 2.149581 11.951668 4.950637 45 H 4.108536 8.202015 9.821722 5.631443 7.093168 46 H 2.446980 5.922989 8.084838 5.650215 4.884259 47 H 5.844445 9.635550 11.407848 3.492276 8.893191 48 H 4.842406 7.804152 9.969403 3.492706 7.274609 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066277 0.000000 15 C 1.504697 2.906598 3.871115 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635096 1.396263 3.629051 4.916080 18 C 3.672445 4.451312 5.905973 4.275572 2.218719 19 C 4.435334 4.400231 2.450324 4.831674 5.824792 20 C 4.744700 4.799856 2.441106 4.682158 6.169037 21 C 4.896383 2.530849 3.609938 6.111305 5.431818 22 C 3.910830 4.571912 6.187086 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174068 6.526271 24 C 4.938688 5.581590 7.045895 5.325881 3.582591 25 C 5.634122 3.475067 4.213674 6.560685 6.142984 26 C 6.169149 6.679843 8.326085 6.620476 4.728341 27 C 5.219297 5.885482 7.081136 5.345121 4.121075 28 C 7.360712 7.820463 9.434403 7.690348 5.975668 29 C 6.581724 7.151274 8.351138 6.619100 5.506202 30 C 7.542751 8.031661 9.450553 7.694315 6.305570 31 C 8.916927 9.357399 10.751291 8.998545 7.715712 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125481 35 H 2.165422 4.185679 3.537454 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440970 37 H 2.162925 4.699340 4.007921 1.093020 2.718735 38 H 3.220142 2.409845 2.726631 3.782053 3.746073 39 H 3.762737 3.868984 2.130447 3.647089 4.943983 40 H 5.144831 5.084998 3.426304 5.605994 6.464840 41 H 5.629555 5.707342 3.426366 5.391520 7.027252 42 H 5.086776 2.870214 3.920053 6.387473 5.616456 43 H 4.944737 5.449301 7.188718 5.797327 3.496120 44 H 6.481061 4.458075 5.010676 7.275381 6.979195 45 H 6.356940 6.818344 8.580509 6.945481 4.859429 46 H 4.566115 5.328977 6.253290 4.559606 3.714016 47 H 8.300354 8.701509 10.409943 8.675445 6.872128 48 H 7.044679 7.611746 8.613071 6.933257 6.137029 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814650 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149428 2.424725 0.000000 21 C 3.746564 4.286149 6.827735 4.503048 4.967818 22 C 6.654626 7.289122 1.372965 8.007827 8.555965 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918053 7.797896 1.469648 9.267842 9.165728 25 C 4.878309 4.314086 7.253566 5.543561 5.039923 26 C 9.117088 9.143450 2.509658 10.483524 10.510186 27 C 8.136410 7.597796 2.481219 9.433193 8.964659 28 C 10.316836 10.141705 3.778426 11.674831 11.520458 29 C 9.457601 8.766795 3.760660 10.737431 10.123249 30 C 10.474940 9.978206 4.270776 11.795609 11.350217 31 C 11.821728 11.197371 5.699035 13.127682 12.559286 32 H 2.736693 3.857043 4.305487 3.967845 4.823853 33 H 4.135685 4.487297 3.630444 5.466153 5.742718 34 H 2.891523 4.123424 4.789256 4.167405 5.117064 35 H 4.547014 3.839369 4.089929 5.565111 4.988119 36 H 3.345356 3.003215 5.342260 4.126981 3.842813 37 H 4.526219 4.631122 4.294154 5.487943 5.574457 38 H 4.015137 2.892895 4.929594 5.068689 4.212572 39 H 3.352001 1.084161 6.606641 3.866839 2.148046 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917857 3.400511 1.084124 42 H 3.678408 4.781849 7.101100 4.363333 5.343305 43 H 7.573197 8.328466 2.219827 8.915723 9.582053 44 H 5.764068 4.861777 7.957789 6.324342 5.492401 45 H 9.227900 9.524059 2.744105 10.599300 10.867112 46 H 7.388458 6.654110 2.669064 8.637373 8.005667 47 H 11.240160 11.164332 4.653813 12.608147 12.542953 48 H 9.807957 8.861107 4.628225 11.031373 10.182070 21 22 23 24 25 21 C 0.000000 22 C 6.865746 0.000000 23 C 5.040149 8.845211 0.000000 24 C 7.831940 2.536957 9.801345 0.000000 25 C 2.089372 7.653757 5.590004 7.959517 0.000000 26 C 8.831324 3.022845 11.093190 1.402964 9.029145 27 C 8.055404 3.775694 9.774219 1.402382 7.837894 28 C 9.883781 4.406270 12.200366 2.424425 9.869596 29 C 9.194317 4.956927 11.009070 2.425332 8.787809 30 C 10.053202 5.215039 12.167423 2.801321 9.763634 31 C 11.285966 6.619654 13.438940 4.229598 10.848314 32 H 4.932056 4.210174 4.841775 5.685542 6.023790 33 H 3.200706 3.813813 6.125282 4.665749 3.870579 34 H 2.644133 4.597194 5.107106 6.059880 4.134403 35 H 6.395691 4.867236 5.722402 4.890390 6.516177 36 H 6.130339 5.780776 4.311376 6.390274 6.561046 37 H 6.992467 4.639006 5.928884 5.348573 7.579847 38 H 3.676109 5.656108 5.115232 5.628946 3.138569 39 H 4.673297 7.271879 3.372147 7.420737 4.257634 40 H 5.014885 8.509357 2.162193 9.983302 6.292916 41 H 5.752479 9.428399 2.144692 9.837591 5.504524 42 H 1.081204 6.933254 5.138558 8.219839 3.149161 43 H 7.602223 1.080621 9.816618 2.946991 8.460022 44 H 3.135160 8.472851 6.176513 8.523580 1.081474 45 H 8.938650 2.724624 11.328452 2.165072 9.361394 46 H 7.495545 4.041942 8.879661 2.146511 7.179561 47 H 10.709614 5.065159 13.184772 3.407462 10.753383 48 H 9.557941 5.899373 11.170689 3.408667 8.934328 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806897 6.137208 8.074164 7.516194 8.389082 33 H 5.701846 5.033347 6.817878 6.267598 7.067044 34 H 7.053679 6.561767 8.284116 7.868323 8.649475 35 H 6.246478 4.652220 7.182055 5.841654 7.013059 36 H 7.700602 6.336361 8.755515 7.577678 8.706256 37 H 6.539043 5.498984 7.627094 6.752622 7.724405 38 H 6.922290 5.333544 7.787582 6.409694 7.568140 39 H 8.795607 7.042557 9.686068 8.119210 9.389379 40 H 11.140710 10.255915 12.380691 11.587590 12.590586 41 H 11.208399 9.504682 12.145448 10.585501 11.866445 42 H 9.152738 8.599562 10.284816 9.794152 10.582103 43 H 2.913953 4.322643 4.250369 5.322036 5.296144 44 H 9.590753 8.255396 10.319879 9.086138 10.091699 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387737 3.255227 0.000000 34 H 10.014018 2.600324 1.779291 0.000000 35 H 8.253206 3.058780 4.263546 4.742528 0.000000 36 H 9.983781 2.497023 4.715377 4.521865 1.776177 37 H 9.030438 2.473889 4.856452 4.871169 1.774211 38 H 8.739435 4.031682 2.596256 3.461023 3.486424 39 H 10.539924 4.317398 4.524859 4.582936 3.537714 40 H 13.949311 4.492491 6.144176 4.647853 6.435124 41 H 13.012479 5.803934 6.595763 6.117200 5.550288 42 H 11.860658 4.892958 3.583632 2.543195 6.828785 43 H 6.630067 5.142329 4.653326 5.377849 5.923689 44 H 11.080741 6.955248 4.765037 5.186625 7.111201 45 H 4.579365 6.841125 5.852196 7.031675 6.730772 46 H 4.595074 5.568999 4.604044 6.095443 3.760339 47 H 2.674790 8.952426 7.677607 9.100687 8.212700 48 H 2.674674 8.044444 6.794698 8.420469 6.039867 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983571 4.817236 0.000000 39 H 3.164092 4.705039 2.406569 0.000000 40 H 4.929343 6.131874 6.047392 4.950192 0.000000 41 H 4.515275 6.282800 4.761512 2.498849 4.299288 42 H 6.394272 7.166115 4.506692 5.344270 4.655073 43 H 6.816023 5.599298 6.650647 8.332476 9.349271 44 H 7.244547 8.325996 3.662062 4.639135 7.108601 45 H 8.028983 6.785792 7.414432 9.288276 11.167935 46 H 5.482097 4.845275 4.479060 6.044142 9.511453 47 H 9.751585 8.559818 8.797355 10.735291 13.276237 48 H 7.808040 7.138949 6.533451 8.108720 11.938685 41 42 43 44 45 41 H 0.000000 42 H 6.217707 0.000000 43 H 10.473610 7.597065 0.000000 44 H 5.766181 4.166474 9.281413 0.000000 45 H 11.638132 9.138396 2.245581 10.004283 0.000000 46 H 8.497698 8.099016 4.796306 7.574002 4.297090 47 H 13.190340 11.064095 4.696867 11.209031 2.451696 48 H 10.539281 10.243524 6.345035 9.119247 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760689 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2637086070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3182 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2488 983. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000470 -0.000002921 -0.000001951 2 9 0.000000292 -0.000002235 -0.000000740 3 9 -0.000000150 0.000001184 -0.000000237 4 8 -0.000000150 0.000001369 0.000000569 5 7 -0.000000067 -0.000000988 0.000002736 6 7 0.000000083 -0.000000262 -0.000001302 7 7 -0.000000220 0.000000283 0.000003511 8 7 -0.000000189 -0.000001119 0.000004836 9 7 -0.000000290 0.000002442 0.000000013 10 6 -0.000000038 0.000000070 0.000000082 11 6 0.000000163 -0.000000400 -0.000001541 12 6 0.000000099 -0.000001300 0.000001181 13 6 -0.000000052 0.000000331 -0.000000018 14 6 0.000000029 0.000001039 -0.000002654 15 6 0.000000171 -0.000000907 -0.000001544 16 6 0.000000128 -0.000000791 -0.000000406 17 6 -0.000000210 0.000001788 0.000000318 18 6 0.000000203 -0.000001041 -0.000001331 19 6 0.000000069 -0.000000557 -0.000000495 20 6 -0.000000255 0.000002094 0.000000235 21 6 0.000000038 -0.000001874 0.000003502 22 6 0.000000395 -0.000002527 -0.000001681 23 6 -0.000000068 0.000000904 -0.000000134 24 6 0.000000082 -0.000000328 -0.000001067 25 6 -0.000000248 0.000000151 0.000004748 26 6 0.000000203 -0.000001156 -0.000001154 27 6 -0.000000100 0.000001243 -0.000000650 28 6 0.000000101 -0.000000442 -0.000000927 29 6 -0.000000155 0.000001974 -0.000000380 30 6 -0.000000092 0.000001111 -0.000000509 31 6 -0.000000244 0.000001861 -0.000000199 32 1 0.000000260 -0.000001293 -0.000001994 33 1 0.000000096 -0.000001423 0.000001339 34 1 0.000000231 -0.000002377 0.000000785 35 1 -0.000000097 0.000001925 -0.000002261 36 1 -0.000000013 0.000001443 -0.000002709 37 1 0.000000136 0.000000678 -0.000003815 38 1 -0.000000255 0.000001397 0.000001696 39 1 -0.000000348 0.000002689 0.000000608 40 1 0.000000215 -0.000001470 -0.000000798 41 1 -0.000000399 0.000003225 0.000000486 42 1 0.000000147 -0.000002910 0.000003143 43 1 0.000000511 -0.000003490 -0.000001816 44 1 -0.000000434 0.000001038 0.000005642 45 1 0.000000343 -0.000002375 -0.000001424 46 1 -0.000000201 0.000001883 -0.000000627 47 1 0.000000172 -0.000001106 -0.000000952 48 1 -0.000000360 0.000003171 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -2.73D-11 DEPred=-4.85D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.14208054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 -0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19148 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 -0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 0.00000 0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 0.00000 0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00710 D2 3.12444 -0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14122 0.00000 0.00000 -0.00001 -0.00001 3.14121 D5 -2.81115 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39007 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00001 -0.98434 D11 1.10212 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-0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 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 0.000046 0.000004 NO Predicted change in Energy=-1.227193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751190 -1.699200 2.560518 2 9 0 -3.564201 -1.141123 1.726124 3 9 0 -6.997826 -1.095859 -1.446820 4 8 0 -0.865133 0.299091 -1.248624 5 7 0 -2.138677 2.031016 0.744888 6 7 0 1.551829 -1.018686 0.226084 7 7 0 -1.836894 2.740392 -0.362844 8 7 0 -3.519349 3.728121 0.763272 9 7 0 8.662021 0.908806 -1.677662 10 6 0 -1.555349 -0.206459 -0.134779 11 6 0 -0.883256 -1.559376 0.254238 12 6 0 -1.436218 0.798081 1.034073 13 6 0 -3.029947 -0.451158 -0.476841 14 6 0 -0.800262 -2.502918 -0.946757 15 6 0 0.480487 -1.380398 0.864388 16 6 0 -3.962136 -0.902163 0.458145 17 6 0 -3.507675 -0.230955 -1.770222 18 6 0 2.651606 -0.963629 1.052163 19 6 0 -5.296487 -1.126409 0.164188 20 6 0 -4.838469 -0.442001 -2.116403 21 6 0 -3.143243 2.630371 1.400102 22 6 0 2.402607 -1.301820 2.359320 23 6 0 -5.711750 -0.886721 -1.136785 24 6 0 3.948689 -0.565170 0.487655 25 6 0 -2.694751 3.745796 -0.308745 26 6 0 5.110015 -0.509868 1.272877 27 6 0 4.036704 -0.229484 -0.871110 28 6 0 6.322528 -0.131841 0.722067 29 6 0 5.244345 0.150030 -1.433803 30 6 0 6.396688 0.200990 -0.638266 31 6 0 7.645456 0.591204 -1.211231 32 1 0 -1.524015 -2.012513 1.016883 33 1 0 -0.379401 1.029945 1.189485 34 1 0 -1.852700 0.390289 1.955060 35 1 0 -0.145847 -2.084472 -1.712880 36 1 0 -1.791231 -2.664039 -1.378786 37 1 0 -0.399247 -3.470734 -0.634970 38 1 0 -1.068403 1.252692 -1.303745 39 1 0 -2.801784 0.108804 -2.519680 40 1 0 -5.983364 -1.475457 0.925907 41 1 0 -5.196846 -0.267916 -3.124662 42 1 0 -3.555725 2.243202 2.321493 43 1 0 3.085092 -1.341511 3.196207 44 1 0 -2.716498 4.514506 -1.069139 45 1 0 5.073575 -0.764736 2.326769 46 1 0 3.139881 -0.270740 -1.478724 47 1 0 7.214264 -0.092883 1.338397 48 1 0 5.301305 0.407720 -2.486051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430605 0.000000 3 F 8.744714 4.675404 0.000000 4 O 4.595131 4.267119 6.292463 0.000000 5 N 5.055922 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712127 3.122980 4.815565 7 N 5.912208 4.734294 6.521276 2.772882 1.349577 8 N 7.136064 4.963732 6.344690 4.780254 2.187867 9 N 9.345861 12.855678 15.789324 9.556280 11.125788 10 C 3.848769 2.893449 5.668601 1.404503 2.473939 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653929 2.961041 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906573 14 C 3.918411 4.078987 6.374925 2.818970 5.020913 15 C 1.746932 4.142384 7.832484 3.015991 4.302562 16 C 5.222134 1.350269 3.589125 3.734635 3.465654 17 C 6.248919 3.613314 3.610235 2.745185 3.649170 18 C 2.535307 6.254757 9.968648 4.388113 5.657661 19 C 6.530305 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133964 4.646684 21 C 5.937875 3.808893 6.070220 4.200047 1.340778 22 C 1.710429 6.002462 10.143828 5.124285 5.859816 23 C 7.489978 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636036 11.128792 5.189846 6.622867 25 C 7.053733 5.364570 6.576724 4.013807 2.088021 26 C 4.698072 8.708957 12.423362 6.535654 7.699246 27 C 4.973001 8.083964 11.083452 4.944686 6.771753 28 C 6.072588 9.988704 13.530160 7.465374 8.733296 29 C 6.289888 9.446835 12.305411 6.114101 7.924254 30 C 6.761257 10.325257 13.481416 7.288087 8.838244 31 C 8.185532 11.716886 14.742028 8.515683 10.081106 32 H 2.767225 2.329098 6.072288 3.303054 4.099014 33 H 3.256716 3.891590 7.434561 2.591227 2.072404 34 H 3.393050 2.308002 6.344584 3.353684 2.058709 35 H 4.383496 4.939817 6.928041 2.532643 5.191265 36 H 4.786746 3.886278 5.438055 3.107208 5.164712 37 H 3.830532 4.584624 7.059771 3.847753 5.932863 38 H 5.192024 4.597767 6.379202 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933702 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441590 42 H 5.843730 3.436305 6.098981 4.874893 2.130430 43 H 2.445228 6.812811 11.103300 6.168661 6.683612 44 H 7.988079 6.365393 7.067433 4.607546 3.129264 45 H 4.428417 8.666811 12.651812 7.013089 7.895262 46 H 4.905285 7.481532 10.171280 4.051887 6.172981 47 H 6.770906 10.836257 14.517124 8.492525 9.609407 48 H 7.114107 9.936726 12.434201 6.290309 8.272084 6 7 8 9 10 6 N 0.000000 7 N 5.095189 0.000000 8 N 6.966893 2.252643 0.000000 9 N 7.608830 10.738281 12.739406 0.000000 10 C 3.231794 2.969042 4.488286 10.393216 0.000000 11 C 2.494550 4.447272 5.930070 10.046714 1.559945 12 C 3.589138 2.425797 3.605261 10.456586 1.545803 13 C 4.669996 3.409159 4.386772 11.831888 1.533403 14 C 3.018416 5.376603 7.010242 10.085082 2.550135 15 C 1.298477 4.884390 6.488905 8.867918 2.553644 16 C 5.520076 4.296380 4.661405 12.930994 2.574527 17 C 5.495848 3.687970 4.700320 12.223302 2.546930 18 C 1.376571 5.989045 7.757363 6.861708 4.436283 19 C 6.849443 5.215237 5.204189 14.225837 3.864169 20 C 6.830499 4.712965 5.236652 13.574991 3.842030 21 C 6.061158 2.196960 1.323656 12.320741 3.595118 22 C 2.314019 6.459336 7.932039 7.769450 4.804764 23 C 7.391509 5.363715 5.451019 14.495577 4.329254 24 C 2.453372 6.717371 8.618580 5.392281 5.550724 25 C 6.404668 1.322755 1.352588 11.785529 4.116894 26 C 3.743709 7.842150 9.627366 4.830638 6.819136 27 C 2.828653 6.601338 8.684918 4.831126 5.640370 28 C 4.877711 8.717966 10.571829 3.509255 7.924690 29 C 4.213762 7.615831 9.717624 3.509376 6.931838 30 C 5.070244 8.620691 10.617569 2.590961 7.978371 31 C 6.464511 9.759802 11.764004 1.162684 9.297840 32 H 3.327743 4.958997 6.082808 10.933893 2.142228 33 H 2.975682 2.731234 4.161861 9.485912 2.159913 34 H 4.070060 3.300896 3.916529 11.136646 2.193617 35 H 2.788833 5.287868 7.162268 9.302660 2.829140 36 H 4.056950 5.499282 6.959491 11.051019 2.764579 37 H 3.249716 6.381142 7.969544 10.118011 3.498893 38 H 3.790138 1.920710 4.050611 9.743676 1.932024 39 H 5.269193 3.536694 4.938839 11.522491 2.709380 40 H 7.581393 6.052063 5.759778 15.064878 4.726809 41 H 7.572039 5.288367 5.822228 13.983800 4.712078 42 H 6.412313 3.226026 2.152757 12.924672 4.004449 43 H 3.358086 7.318110 8.674041 7.740844 5.823874 44 H 7.107209 2.102387 2.149581 11.951655 4.950636 45 H 4.108536 8.202106 9.821845 5.631443 7.093203 46 H 2.446978 5.922870 8.084725 5.650216 4.884209 47 H 5.844444 9.635619 11.407949 3.492276 8.893215 48 H 4.842404 7.804054 9.969308 3.492705 7.274572 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486719 17 C 3.570815 3.635096 1.396263 3.629049 4.916079 18 C 3.672444 4.451321 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744700 4.799856 2.441106 4.682154 6.169036 21 C 4.896379 2.530849 3.609927 6.111298 5.431821 22 C 3.910831 4.571918 6.187089 4.757221 2.436296 23 C 5.069691 5.082456 2.795945 5.174062 6.526271 24 C 4.938687 5.581599 7.045894 5.325876 3.582590 25 C 5.634120 3.475066 4.213672 6.560684 6.142983 26 C 6.169148 6.679889 8.326100 6.620453 4.728341 27 C 5.219294 5.885447 7.081112 5.345136 4.121073 28 C 7.360710 7.820502 9.434413 7.690327 5.975667 29 C 6.581720 7.151244 8.351114 6.619110 5.506199 30 C 7.542748 8.031666 9.450546 7.694309 6.305568 31 C 8.916923 9.357402 10.751282 8.998539 7.715710 32 H 1.094319 2.812018 2.633794 2.149465 2.107334 33 H 2.798775 1.093058 3.463481 4.149913 2.579700 34 H 2.762936 1.089940 2.829857 4.230700 3.125486 35 H 2.165422 4.185680 3.537448 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718733 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762737 3.868983 2.130447 3.647090 4.943980 40 H 5.144830 5.084999 3.426304 5.605986 6.464842 41 H 5.629555 5.707342 3.426366 5.391517 7.027251 42 H 5.086770 2.870215 3.920037 6.387463 5.616461 43 H 4.944738 5.449305 7.188721 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818421 8.580538 6.945446 4.859429 46 H 4.566111 5.328902 6.253247 4.559642 3.714013 47 H 8.300352 8.701567 10.409962 8.675416 6.872127 48 H 7.044675 7.611693 8.613034 6.933279 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814647 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149425 2.424725 0.000000 21 C 3.746554 4.286135 6.827751 4.503037 4.967803 22 C 6.654633 7.289122 1.372965 8.007835 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918055 7.797890 1.469647 9.267843 9.165721 25 C 4.878310 4.314082 7.253571 5.543562 5.039920 26 C 9.117105 9.143458 2.509658 10.483539 10.510193 27 C 8.136392 7.597767 2.481218 9.433174 8.964632 28 C 10.316849 10.141708 3.778426 11.674841 11.520459 29 C 9.457582 8.766766 3.760659 10.737412 10.123219 30 C 10.474937 9.978192 4.270776 11.795604 11.350202 31 C 11.821724 11.197354 5.699034 13.127675 12.559268 32 H 2.736695 3.857047 4.305487 3.967847 4.823857 33 H 4.135685 4.487297 3.630455 5.466153 5.742718 34 H 2.891524 4.123423 4.789269 4.167405 5.117064 35 H 4.547006 3.839362 4.089926 5.565102 4.988110 36 H 3.345348 3.003216 5.342257 4.126972 3.842811 37 H 4.526216 4.631122 4.294147 5.487939 5.574456 38 H 4.015139 2.892898 4.929589 5.068692 4.212576 39 H 3.352001 1.084161 6.606635 3.866839 2.148047 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842301 2.165449 8.917852 3.400511 1.084124 42 H 3.678390 4.781830 7.101121 4.363313 5.343283 43 H 7.573205 8.328465 2.219827 8.915732 9.582054 44 H 5.764070 4.861777 7.957790 6.324346 5.492402 45 H 9.227932 9.524081 2.744105 10.599328 10.867132 46 H 7.388423 6.654063 2.669062 8.637339 8.005625 47 H 11.240183 11.164344 4.653813 12.608166 12.542962 48 H 9.807926 8.861063 4.628224 11.031342 10.182027 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040135 8.845216 0.000000 24 C 7.831957 2.536958 9.801341 0.000000 25 C 2.089372 7.653760 5.590004 7.959521 0.000000 26 C 8.831396 3.022847 11.093200 1.402964 9.029206 27 C 8.055360 3.775693 9.774196 1.402382 7.837831 28 C 9.883844 4.406272 12.200370 2.424425 9.869649 29 C 9.194277 4.956927 11.009046 2.425332 8.787748 30 C 10.053215 5.215040 12.167412 2.801321 9.763631 31 C 11.285977 6.619655 13.438927 4.229598 10.848309 32 H 4.932051 4.210176 4.841778 5.685542 6.023789 33 H 3.200710 3.813818 6.125282 4.665761 3.870579 34 H 2.644134 4.597205 5.107106 6.059893 4.134403 35 H 6.395685 4.867235 5.722392 4.890385 6.516174 36 H 6.130329 5.780774 4.311368 6.390269 6.561046 37 H 6.992461 4.639002 5.928881 5.348564 7.579846 38 H 3.676105 5.656101 5.115236 5.628938 3.138567 39 H 4.673284 7.271876 3.372147 7.420727 4.257628 40 H 5.014875 8.509366 2.162193 9.983304 6.292919 41 H 5.752464 9.428398 2.144692 9.837582 5.504521 42 H 1.081204 6.933276 5.138536 8.219862 3.149161 43 H 7.602236 1.080621 9.816623 2.946992 8.460021 44 H 3.135160 8.472851 6.176517 8.523581 1.081474 45 H 8.938768 2.724627 11.328474 2.165072 9.361502 46 H 7.495447 4.041940 8.879624 2.146510 7.179438 47 H 10.709709 5.065162 13.184785 3.407462 10.753470 48 H 9.557863 5.899373 11.170653 3.408667 8.934222 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074162 7.516193 8.389080 33 H 5.701900 5.033310 6.817924 6.267568 7.067052 34 H 7.053726 6.561741 8.284157 7.868301 8.649485 35 H 6.246455 4.652235 7.182035 5.841665 7.013053 36 H 7.700582 6.336373 8.755496 7.577687 8.706250 37 H 6.539004 5.499012 7.627059 6.752644 7.724397 38 H 6.922314 5.333492 7.787600 6.409646 7.568126 39 H 8.795612 7.042524 9.686068 8.119175 9.389361 40 H 11.140727 10.255900 12.380704 11.587574 12.590584 41 H 11.208401 9.504653 12.145445 10.585469 11.866427 42 H 9.152815 8.599527 10.284886 9.794123 10.582123 43 H 2.913957 4.322643 4.250373 5.322036 5.296146 44 H 9.590811 8.255325 10.319929 9.086068 10.091691 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387745 3.255224 0.000000 34 H 10.014027 2.600321 1.779291 0.000000 35 H 8.253199 3.058780 4.263551 4.742529 0.000000 36 H 9.983774 2.497023 4.715379 4.521862 1.776177 37 H 9.030430 2.473890 4.856454 4.871169 1.774211 38 H 8.739420 4.031682 2.596254 3.461022 3.486425 39 H 10.539903 4.317402 4.524858 4.582935 3.537709 40 H 13.949307 4.492493 6.144177 4.647854 6.435114 41 H 13.012456 5.803939 6.595762 6.117199 5.550279 42 H 11.860678 4.892950 3.583638 2.543197 6.828777 43 H 6.630069 5.142331 4.653327 5.377859 5.923689 44 H 11.080729 6.955248 4.765035 5.186626 7.111199 45 H 4.579365 6.841122 5.852286 7.031753 6.730738 46 H 4.595074 5.568999 4.603962 6.095383 3.760380 47 H 2.674790 8.952423 7.677674 9.100746 8.212671 48 H 2.674674 8.044444 6.794641 8.420425 6.039891 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983578 4.817238 0.000000 39 H 3.164098 4.705041 2.406571 0.000000 40 H 4.929331 6.131869 6.047394 4.950192 0.000000 41 H 4.515275 6.282799 4.761515 2.498849 4.299288 42 H 6.394257 7.166107 4.506687 5.344252 4.655053 43 H 6.816023 5.599297 6.650637 8.332471 9.349283 44 H 7.244550 8.325996 3.662060 4.639132 7.108606 45 H 8.028951 6.785728 7.414482 9.288295 11.167965 46 H 5.482129 4.845339 4.478963 6.044089 9.511423 47 H 9.751558 8.559767 8.797389 10.735299 13.276259 48 H 7.808061 7.138992 6.533376 8.108670 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217684 0.000000 43 H 10.473609 7.597087 0.000000 44 H 5.766182 4.166474 9.281409 0.000000 45 H 11.638148 9.138519 2.245587 10.004390 0.000000 46 H 8.497654 8.098931 4.796304 7.573870 4.297090 47 H 13.190345 11.064196 4.696871 11.209116 2.451697 48 H 10.539235 10.243459 6.345035 9.119127 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640647172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2427 913. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000297 -0.000002863 -0.000001849 2 9 0.000000306 -0.000002217 -0.000000766 3 9 -0.000000015 0.000001199 -0.000000192 4 8 -0.000000154 0.000001280 0.000000543 5 7 -0.000000031 -0.000001202 0.000002917 6 7 0.000000173 -0.000000060 -0.000001136 7 7 -0.000000069 0.000000515 0.000003038 8 7 0.000000191 -0.000001423 0.000004850 9 7 -0.000000215 0.000002487 -0.000000016 10 6 0.000000087 -0.000000030 -0.000000022 11 6 0.000000117 -0.000000341 -0.000001617 12 6 0.000000159 -0.000001481 0.000001212 13 6 0.000000081 0.000000379 0.000000019 14 6 0.000000051 0.000000994 -0.000002671 15 6 0.000000322 -0.000001115 -0.000001549 16 6 0.000000000 -0.000000895 -0.000000131 17 6 -0.000000366 0.000001798 0.000000085 18 6 0.000000109 -0.000001048 -0.000001534 19 6 0.000000109 -0.000000532 -0.000000507 20 6 -0.000000288 0.000002076 0.000000291 21 6 -0.000000429 -0.000001347 0.000003583 22 6 0.000000449 -0.000002625 -0.000001747 23 6 -0.000000154 0.000000946 -0.000000276 24 6 0.000000139 -0.000000306 -0.000001034 25 6 -0.000000532 0.000000204 0.000004958 26 6 0.000000094 -0.000001157 -0.000001123 27 6 -0.000000018 0.000001246 -0.000000743 28 6 0.000000120 -0.000000404 -0.000000853 29 6 -0.000000255 0.000001894 -0.000000383 30 6 -0.000000054 0.000001161 -0.000000618 31 6 -0.000000369 0.000001792 -0.000000127 32 1 0.000000224 -0.000001264 -0.000001978 33 1 0.000000134 -0.000001367 0.000001347 34 1 0.000000176 -0.000002416 0.000000877 35 1 -0.000000098 0.000001945 -0.000002252 36 1 -0.000000037 0.000001449 -0.000002712 37 1 0.000000122 0.000000700 -0.000003809 38 1 -0.000000302 0.000001440 0.000001726 39 1 -0.000000305 0.000002695 0.000000604 40 1 0.000000213 -0.000001471 -0.000000794 41 1 -0.000000377 0.000003228 0.000000508 42 1 0.000000215 -0.000002940 0.000003111 43 1 0.000000511 -0.000003483 -0.000001814 44 1 -0.000000396 0.000000965 0.000005652 45 1 0.000000372 -0.000002326 -0.000001447 46 1 -0.000000147 0.000001845 -0.000000602 47 1 0.000000197 -0.000001062 -0.000000911 48 1 -0.000000357 0.000003139 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000071 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= 5.46D-12 DEPred=-1.23D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.48644952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22505 0.77495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 0.00000 1.84547 R7 2.55033 0.00000 -0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 -0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 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0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 -0.00000 0.00000 2.65012 R42 2.04369 -0.00000 -0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 -0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.583596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699189 2.560510 2 9 0 -3.564200 -1.141143 1.726115 3 9 0 -6.997825 -1.095858 -1.446828 4 8 0 -0.865136 0.299108 -1.248618 5 7 0 -2.138687 2.031012 0.744907 6 7 0 1.551832 -1.018684 0.226075 7 7 0 -1.836907 2.740398 -0.362820 8 7 0 -3.519361 3.728116 0.763308 9 7 0 8.662038 0.908768 -1.677664 10 6 0 -1.555351 -0.206454 -0.134779 11 6 0 -0.883254 -1.559372 0.254227 12 6 0 -1.436224 0.798077 1.034082 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800258 -2.502904 -0.946776 15 6 0 0.480489 -1.380395 0.864379 16 6 0 -3.962136 -0.902171 0.458138 17 6 0 -3.507677 -0.230940 -1.770222 18 6 0 2.651607 -0.963623 1.052156 19 6 0 -5.296486 -1.126419 0.164179 20 6 0 -4.838470 -0.441986 -2.116405 21 6 0 -3.143253 2.630360 1.400128 22 6 0 2.402605 -1.301809 2.359314 23 6 0 -5.711750 -0.886718 -1.136791 24 6 0 3.948693 -0.565169 0.487650 25 6 0 -2.694765 3.745800 -0.308710 26 6 0 5.110001 -0.509797 1.272890 27 6 0 4.036727 -0.229560 -0.871134 28 6 0 6.322519 -0.131780 0.722082 29 6 0 5.244371 0.149944 -1.433826 30 6 0 6.396699 0.200971 -0.638269 31 6 0 7.645470 0.591175 -1.211233 32 1 0 -1.524011 -2.012517 1.016869 33 1 0 -0.379409 1.029943 1.189497 34 1 0 -1.852706 0.390276 1.955066 35 1 0 -0.145844 -2.084450 -1.712895 36 1 0 -1.791227 -2.664023 -1.378806 37 1 0 -0.399241 -3.470722 -0.634996 38 1 0 -1.068410 1.252708 -1.303732 39 1 0 -2.801787 0.108829 -2.519676 40 1 0 -5.983362 -1.475477 0.925895 41 1 0 -5.196848 -0.267892 -3.124662 42 1 0 -3.555732 2.243183 2.321517 43 1 0 3.085089 -1.341501 3.196202 44 1 0 -2.716514 4.514516 -1.069098 45 1 0 5.073546 -0.764599 2.326798 46 1 0 3.139916 -0.270868 -1.478762 47 1 0 7.214242 -0.092767 1.338427 48 1 0 5.301346 0.407572 -2.486088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595123 4.267119 6.292463 0.000000 5 N 5.055906 3.613506 6.179987 2.931819 0.000000 6 N 2.560021 5.332813 8.712129 3.122984 4.815575 7 N 5.912193 4.734295 6.521273 2.772882 1.349577 8 N 7.136046 4.963738 6.344693 4.780256 2.187867 9 N 9.345860 12.855689 15.789335 9.556297 11.125823 10 C 3.848761 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363680 2.390151 3.835066 12 C 3.653915 2.961041 6.377563 2.405375 1.448173 13 C 5.008003 2.369501 4.135282 2.417632 2.906573 14 C 3.918418 4.078984 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015989 4.302563 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248915 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388113 5.657663 19 C 6.530301 2.332526 2.343253 4.864667 4.503144 20 C 7.395835 4.108229 2.353443 4.133964 4.646682 21 C 5.937857 3.808898 6.070222 4.200049 1.340778 22 C 1.710429 6.002459 10.143827 5.124279 5.859807 23 C 7.489974 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636039 11.128795 5.189850 6.622879 25 C 7.053717 5.364573 6.576723 4.013808 2.088021 26 C 4.698071 8.708948 12.423357 6.535641 7.699218 27 C 4.973003 8.083983 11.083467 4.944719 6.771817 28 C 6.072587 9.988699 13.530158 7.465367 8.733281 29 C 6.289889 9.446854 12.305428 6.114134 7.924319 30 C 6.761257 10.325264 13.481424 7.288100 8.838271 31 C 8.185532 11.716895 14.742038 8.515698 10.081137 32 H 2.767225 2.329096 6.072290 3.303053 4.099014 33 H 3.256699 3.891590 7.434560 2.591227 2.072404 34 H 3.393036 2.308002 6.344582 3.353684 2.058709 35 H 4.383502 4.939815 6.928041 2.532644 5.191266 36 H 4.786751 3.886274 5.438055 3.107208 5.164711 37 H 3.830545 4.584620 7.059771 3.847753 5.932864 38 H 5.192013 4.597767 6.379201 0.976581 2.438887 39 H 6.457620 4.491152 4.495443 2.324309 3.846036 40 H 6.933699 2.569917 2.608268 5.837285 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441587 42 H 5.843712 3.436312 6.098985 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168655 6.683602 44 H 7.988062 6.365396 7.067432 4.607547 3.129264 45 H 4.428415 8.666790 12.651798 7.013061 7.895196 46 H 4.905287 7.481563 10.171304 4.051948 6.173087 47 H 6.770904 10.836245 14.517117 8.492509 9.609369 48 H 7.114108 9.936754 12.434226 6.290358 8.272181 6 7 8 9 10 6 N 0.000000 7 N 5.095199 0.000000 8 N 6.966902 2.252643 0.000000 9 N 7.608832 10.738321 12.739449 0.000000 10 C 3.231798 2.969042 4.488288 10.393231 0.000000 11 C 2.494550 4.447272 5.930072 10.046716 1.559945 12 C 3.589147 2.425797 3.605261 10.456611 1.545803 13 C 4.669999 3.409158 4.386775 11.831902 1.533403 14 C 3.018413 5.376603 7.010243 10.085075 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520079 4.296380 4.661409 12.931006 2.574527 17 C 5.495851 3.687967 4.700322 12.223316 2.546930 18 C 1.376571 5.989048 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204193 14.225848 3.864169 20 C 6.830502 4.712962 5.236654 13.575005 3.842030 21 C 6.061167 2.196960 1.323656 12.320778 3.595119 22 C 2.314019 6.459328 7.932027 7.769449 4.804760 23 C 7.391512 5.363712 5.451022 14.495589 4.329254 24 C 2.453373 6.717383 8.618591 5.392281 5.550729 25 C 6.404677 1.322755 1.352588 11.785574 4.116895 26 C 3.743709 7.842121 9.627330 4.830638 6.819126 27 C 2.828655 6.601410 8.684991 4.831126 5.640398 28 C 4.877712 8.717950 10.571807 3.509255 7.924684 29 C 4.213764 7.615905 9.717701 3.509376 6.931866 30 C 5.070245 8.620721 10.617599 2.590961 7.978383 31 C 6.464513 9.759838 11.764041 1.162684 9.297853 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975693 2.731235 4.161860 9.485940 2.159913 34 H 4.070069 3.300896 3.916529 11.136669 2.193617 35 H 2.788829 5.287869 7.162271 9.302654 2.829140 36 H 4.056947 5.499280 6.959493 11.051013 2.764578 37 H 3.249710 6.381142 7.969546 10.117997 3.498893 38 H 3.790145 1.920709 4.050612 9.743702 1.932024 39 H 5.269197 3.536690 4.938839 11.522507 2.709380 40 H 7.581395 6.052063 5.759783 15.064888 4.726809 41 H 7.572041 5.288363 5.822229 13.983814 4.712078 42 H 6.412321 3.226026 2.152757 12.924705 4.004451 43 H 3.358086 7.318100 8.674028 7.740842 5.823869 44 H 7.107219 2.102387 2.149581 11.951704 4.950637 45 H 4.108536 8.202037 9.821764 5.631443 7.093177 46 H 2.446980 5.922991 8.084845 5.650215 4.884258 47 H 5.844445 9.635578 11.407898 3.492276 8.893201 48 H 4.842406 7.804166 9.969427 3.492706 7.274612 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066273 0.000000 15 C 1.504697 2.906601 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905975 4.275569 2.218719 19 C 4.435333 4.400231 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169037 21 C 4.896381 2.530849 3.609930 6.111300 5.431822 22 C 3.910831 4.571911 6.187086 4.757225 2.436296 23 C 5.069692 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581609 7.045898 5.325873 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679868 8.326091 6.620465 4.728341 27 C 5.219296 5.885498 7.081135 5.345114 4.121074 28 C 7.360711 7.820490 9.434409 7.690336 5.975667 29 C 6.581722 7.151294 8.351137 6.619091 5.506201 30 C 7.542749 8.031686 9.450556 7.694304 6.305570 31 C 8.916925 9.357426 10.751294 8.998532 7.715711 32 H 1.094319 2.812017 2.633795 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125488 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007919 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746067 39 H 3.762739 3.868982 2.130447 3.647092 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464843 41 H 5.629557 5.707340 3.426366 5.391519 7.027252 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449297 7.188718 5.797331 3.496120 44 H 6.481061 4.458074 5.010678 7.275382 6.979193 45 H 6.356939 6.818371 8.580517 6.945471 4.859429 46 H 4.566113 5.328986 6.253285 4.559602 3.714015 47 H 8.300353 8.701540 10.409951 8.675432 6.872127 48 H 7.044677 7.611764 8.613069 6.933248 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999200 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286136 6.827752 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918059 7.797894 1.469647 9.267846 9.165725 25 C 4.878312 4.314082 7.253573 5.543563 5.039919 26 C 9.117097 9.143450 2.509658 10.483532 10.510186 27 C 8.136411 7.597789 2.481219 9.433192 8.964651 28 C 10.316845 10.141704 3.778426 11.674838 11.520457 29 C 9.457603 8.766789 3.760659 10.737430 10.123240 30 C 10.474946 9.978203 4.270776 11.795612 11.350212 31 C 11.821734 11.197367 5.699034 13.127685 12.559280 32 H 2.736695 3.857049 4.305487 3.967848 4.823859 33 H 4.135685 4.487297 3.630458 5.466153 5.742717 34 H 2.891523 4.123422 4.789272 4.167404 5.117062 35 H 4.547005 3.839364 4.089926 5.565101 4.988111 36 H 3.345345 3.003216 5.342257 4.126970 3.842811 37 H 4.526214 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651048 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781832 7.101122 4.363318 5.343286 43 H 7.573202 8.328463 2.219827 8.915729 9.582052 44 H 5.764072 4.861776 7.957792 6.324348 5.492401 45 H 9.227912 9.524062 2.744105 10.599311 10.867116 46 H 7.388455 6.654099 2.669064 8.637367 8.005655 47 H 11.240172 11.164334 4.653813 12.608157 12.542954 48 H 9.807956 8.861098 4.628225 11.031369 10.182058 21 22 23 24 25 21 C 0.000000 22 C 6.865750 0.000000 23 C 5.040137 8.845214 0.000000 24 C 7.831967 2.536957 9.801345 0.000000 25 C 2.089372 7.653750 5.590004 7.959533 0.000000 26 C 8.831363 3.022845 11.093194 1.402964 9.029172 27 C 8.055426 3.775693 9.774213 1.402382 7.837908 28 C 9.883825 4.406270 12.200368 2.424425 9.869628 29 C 9.194346 4.956927 11.009064 2.425332 8.787830 30 C 10.053242 5.215039 12.167421 2.801321 9.763664 31 C 11.286010 6.619654 13.438938 4.229598 10.848348 32 H 4.932052 4.210176 4.841780 5.685541 6.023789 33 H 3.200708 3.813809 6.125282 4.665772 3.870579 34 H 2.644134 4.597199 5.107104 6.059902 4.134403 35 H 6.395687 4.867238 5.722392 4.890383 6.516176 36 H 6.130330 5.780778 4.311368 6.390268 6.561046 37 H 6.992462 4.639010 5.928881 5.348561 7.579847 38 H 3.676106 5.656094 5.115235 5.628946 3.138568 39 H 4.673285 7.271873 3.372147 7.420731 4.257627 40 H 5.014879 8.509365 2.162193 9.983307 6.292921 41 H 5.752465 9.428397 2.144692 9.837585 5.504519 42 H 1.081204 6.933266 5.138540 8.219872 3.149161 43 H 7.602224 1.080621 9.816621 2.946992 8.460010 44 H 3.135160 8.472840 6.176516 8.523593 1.081474 45 H 8.938693 2.724624 11.328459 2.165072 9.361424 46 H 7.495555 4.041942 8.879652 2.146511 7.179564 47 H 10.709665 5.065159 13.184777 3.407462 10.753421 48 H 9.557966 5.899373 11.170680 3.408667 8.934346 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137207 8.074163 7.516192 8.389080 33 H 5.701875 5.033369 6.817911 6.267625 7.067076 34 H 7.053708 6.561785 8.284147 7.868345 8.649503 35 H 6.246468 4.652212 7.182044 5.841644 7.013047 36 H 7.700593 6.336354 8.755504 7.577669 8.706246 37 H 6.539026 5.498973 7.627074 6.752607 7.724386 38 H 6.922295 5.333543 7.787590 6.409697 7.568146 39 H 8.795604 7.042548 9.686064 8.119201 9.389373 40 H 11.140720 10.255915 12.380701 11.587591 12.590591 41 H 11.208396 9.504671 12.145443 10.585489 11.866437 42 H 9.152784 8.599588 10.284866 9.794185 10.582147 43 H 2.913954 4.322643 4.250370 5.322036 5.296145 44 H 9.590776 8.255405 10.319908 9.086155 10.091726 45 H 1.084885 3.404119 2.129673 3.873998 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387771 3.255224 0.000000 34 H 10.014048 2.600321 1.779291 0.000000 35 H 8.253193 3.058780 4.263553 4.742530 0.000000 36 H 9.983769 2.497023 4.715379 4.521861 1.776177 37 H 9.030417 2.473889 4.856455 4.871169 1.774211 38 H 8.739444 4.031682 2.596254 3.461022 3.486426 39 H 10.539917 4.317403 4.524858 4.582934 3.537711 40 H 13.949316 4.492493 6.144177 4.647853 6.435113 41 H 13.012469 5.803941 6.595762 6.117197 5.550281 42 H 11.860707 4.892952 3.583636 2.543196 6.828779 43 H 6.630067 5.142331 4.653317 5.377853 5.923693 44 H 11.080772 6.955248 4.765035 5.186626 7.111201 45 H 4.579365 6.841124 5.852226 7.031706 6.730762 46 H 4.595074 5.568998 4.604059 6.095454 3.760335 47 H 2.674790 8.952425 7.677642 9.100721 8.212687 48 H 2.674674 8.044442 6.794722 8.420488 6.039858 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164100 4.705042 2.406570 0.000000 40 H 4.929329 6.131866 6.047394 4.950192 0.000000 41 H 4.515276 6.282801 4.761514 2.498849 4.299288 42 H 6.394258 7.166108 4.506688 5.344254 4.655059 43 H 6.816026 5.599305 6.650630 8.332469 9.349281 44 H 7.244550 8.325996 3.662061 4.639130 7.108607 45 H 8.028974 6.785774 7.414438 9.288275 11.167949 46 H 5.482094 4.845270 4.479054 6.044130 9.511448 47 H 9.751573 8.559796 8.797364 10.735289 13.276250 48 H 7.808032 7.138936 6.533453 8.108708 11.938682 41 42 43 44 45 41 H 0.000000 42 H 6.217686 0.000000 43 H 10.473607 7.597075 0.000000 44 H 5.766180 4.166474 9.281397 0.000000 45 H 11.638133 9.138447 2.245582 10.004309 0.000000 46 H 8.497684 8.099029 4.796306 7.574002 4.297090 47 H 13.190337 11.064152 4.696868 11.209065 2.451696 48 H 10.539266 10.243552 6.345035 9.119262 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760691 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2635602102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3352 2939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3515 230. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000484 -0.000002900 -0.000001949 2 9 0.000000300 -0.000002233 -0.000000682 3 9 -0.000000119 0.000001186 -0.000000232 4 8 -0.000000245 0.000001362 0.000000572 5 7 0.000000044 -0.000001050 0.000002652 6 7 0.000000068 -0.000000150 -0.000001274 7 7 -0.000000268 0.000000194 0.000003629 8 7 -0.000000178 -0.000001024 0.000004766 9 7 -0.000000256 0.000002477 0.000000000 10 6 0.000000004 0.000000022 0.000000092 11 6 0.000000098 -0.000000357 -0.000001559 12 6 0.000000039 -0.000001218 0.000001229 13 6 -0.000000051 0.000000315 0.000000009 14 6 0.000000027 0.000000988 -0.000002635 15 6 0.000000175 -0.000001004 -0.000001543 16 6 0.000000102 -0.000000777 -0.000000539 17 6 -0.000000192 0.000001773 0.000000354 18 6 0.000000204 -0.000001097 -0.000001261 19 6 0.000000110 -0.000000544 -0.000000491 20 6 -0.000000251 0.000002093 0.000000233 21 6 0.000000113 -0.000001890 0.000003514 22 6 0.000000360 -0.000002584 -0.000001694 23 6 -0.000000096 0.000000909 -0.000000119 24 6 0.000000081 -0.000000338 -0.000001051 25 6 -0.000000318 0.000000198 0.000004760 26 6 0.000000298 -0.000001140 -0.000001152 27 6 -0.000000137 0.000001245 -0.000000730 28 6 0.000000119 -0.000000435 -0.000000968 29 6 -0.000000106 0.000001990 -0.000000393 30 6 -0.000000044 0.000001129 -0.000000449 31 6 -0.000000329 0.000001805 -0.000000167 32 1 0.000000271 -0.000001285 -0.000002010 33 1 0.000000059 -0.000001409 0.000001333 34 1 0.000000237 -0.000002376 0.000000799 35 1 -0.000000086 0.000001939 -0.000002271 36 1 -0.000000008 0.000001440 -0.000002710 37 1 0.000000142 0.000000676 -0.000003821 38 1 -0.000000242 0.000001403 0.000001652 39 1 -0.000000344 0.000002685 0.000000593 40 1 0.000000218 -0.000001463 -0.000000798 41 1 -0.000000397 0.000003227 0.000000475 42 1 0.000000140 -0.000002922 0.000003179 43 1 0.000000483 -0.000003476 -0.000001866 44 1 -0.000000437 0.000001027 0.000005638 45 1 0.000000345 -0.000002376 -0.000001426 46 1 -0.000000188 0.000001890 -0.000000606 47 1 0.000000143 -0.000001107 -0.000000961 48 1 -0.000000369 0.000003181 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001528 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 0.000000030 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 2.23D-11 DEPred=-4.58D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.54696926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68484 0.31516 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D103 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D105 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D106 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D107 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.14026 0.00000 -0.00000 0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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=-7.897855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699208 2.560508 2 9 0 -3.564198 -1.141130 1.726121 3 9 0 -6.997830 -1.095852 -1.446815 4 8 0 -0.865137 0.299096 -1.248627 5 7 0 -2.138676 2.031012 0.744895 6 7 0 1.551829 -1.018687 0.226077 7 7 0 -1.836899 2.740392 -0.362837 8 7 0 -3.519344 3.728122 0.763293 9 7 0 8.662027 0.908800 -1.677654 10 6 0 -1.555350 -0.206459 -0.134783 11 6 0 -0.883256 -1.559378 0.254228 12 6 0 -1.436216 0.798077 1.034073 13 6 0 -3.029949 -0.451157 -0.476842 14 6 0 -0.800263 -2.502914 -0.946772 15 6 0 0.480487 -1.380402 0.864379 16 6 0 -3.962136 -0.902165 0.458144 17 6 0 -3.507680 -0.230948 -1.770222 18 6 0 2.651605 -0.963631 1.052157 19 6 0 -5.296488 -1.126409 0.164189 20 6 0 -4.838474 -0.441992 -2.116401 21 6 0 -3.143236 2.630369 1.400118 22 6 0 2.402604 -1.301826 2.359313 23 6 0 -5.711754 -0.886715 -1.136781 24 6 0 3.948689 -0.565170 0.487652 25 6 0 -2.694752 3.745798 -0.308729 26 6 0 5.110003 -0.509820 1.272888 27 6 0 4.036718 -0.229531 -0.871124 28 6 0 6.322518 -0.131795 0.722081 29 6 0 5.244360 0.149981 -1.433814 30 6 0 6.396692 0.200987 -0.638263 31 6 0 7.645461 0.591200 -1.211224 32 1 0 -1.524015 -2.012518 1.016871 33 1 0 -0.379400 1.029940 1.189484 34 1 0 -1.852697 0.390281 1.955060 35 1 0 -0.145847 -2.084464 -1.712893 36 1 0 -1.791232 -2.664032 -1.378802 37 1 0 -0.399248 -3.470731 -0.634989 38 1 0 -1.068408 1.252696 -1.303744 39 1 0 -2.801790 0.108813 -2.519679 40 1 0 -5.983363 -1.475460 0.925908 41 1 0 -5.196854 -0.267903 -3.124657 42 1 0 -3.555712 2.243198 2.321510 43 1 0 3.085089 -1.341522 3.196200 44 1 0 -2.716502 4.514509 -1.069120 45 1 0 5.073552 -0.764647 2.326790 46 1 0 3.139903 -0.270822 -1.478748 47 1 0 7.214245 -0.092799 1.338422 48 1 0 5.301330 0.407633 -2.486071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430599 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595131 4.267119 6.292462 0.000000 5 N 5.055918 3.613504 6.179988 2.931819 0.000000 6 N 2.560021 5.332810 8.712129 3.122983 4.815565 7 N 5.912206 4.734292 6.521272 2.772881 1.349577 8 N 7.136058 4.963735 6.344696 4.780257 2.187867 9 N 9.345860 12.855679 15.789333 9.556289 11.125794 10 C 3.848767 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653925 2.961040 6.377563 2.405376 1.448173 13 C 5.008006 2.369501 4.135282 2.417631 2.906574 14 C 3.918413 4.078989 6.374928 2.818969 5.020914 15 C 1.746932 4.142382 7.832484 3.015992 4.302562 16 C 5.222129 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254754 9.968648 4.388116 5.657658 19 C 6.530300 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133963 4.646684 21 C 5.937868 3.808897 6.070226 4.200050 1.340778 22 C 1.710429 6.002457 10.143825 5.124286 5.859811 23 C 7.489974 3.587887 1.339347 4.990827 4.982040 24 C 3.975775 7.636034 11.128795 5.189850 6.622866 25 C 7.053730 5.364570 6.576723 4.013808 2.088021 26 C 4.698072 8.708946 12.423358 6.535647 7.699218 27 C 4.973002 8.083973 11.083464 4.944708 6.771784 28 C 6.072588 9.988694 13.530159 7.465370 8.733273 29 C 6.289889 9.446843 12.305425 6.114121 7.924283 30 C 6.761257 10.325256 13.481423 7.288095 8.838248 31 C 8.185532 11.716886 14.742036 8.515691 10.081111 32 H 2.767224 2.329098 6.072287 3.303053 4.099014 33 H 3.256713 3.891589 7.434560 2.591227 2.072404 34 H 3.393044 2.308001 6.344583 3.353684 2.058709 35 H 4.383497 4.939820 6.928046 2.532643 5.191265 36 H 4.786747 3.886282 5.438058 3.107205 5.164712 37 H 3.830536 4.584625 7.059773 3.847753 5.932864 38 H 5.192024 4.597766 6.379200 0.976581 2.438887 39 H 6.457623 4.491152 4.495443 2.324308 3.846038 40 H 6.933697 2.569917 2.608268 5.837284 5.206701 41 H 8.351583 5.192123 2.596954 4.754445 5.441590 42 H 5.843720 3.436312 6.098992 4.874896 2.130430 43 H 2.445228 6.812805 11.103297 6.168663 6.683607 44 H 7.988076 6.365393 7.067431 4.607547 3.129264 45 H 4.428415 8.666791 12.651801 7.013072 7.895210 46 H 4.905287 7.481550 10.171299 4.051926 6.173040 47 H 6.770905 10.836242 14.517119 8.492515 9.609369 48 H 7.114108 9.936741 12.434222 6.290339 8.272133 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966892 2.252643 0.000000 9 N 7.608831 10.738292 12.739411 0.000000 10 C 3.231794 2.969041 4.488289 10.393222 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589137 2.425797 3.605261 10.456589 1.545803 13 C 4.669997 3.409156 4.386777 11.831895 1.533403 14 C 3.018417 5.376602 7.010245 10.085084 2.550135 15 C 1.298477 4.884392 6.488905 8.867919 2.553644 16 C 5.520076 4.296378 4.661409 12.930999 2.574527 17 C 5.495850 3.687967 4.700326 12.223313 2.546930 18 C 1.376571 5.989045 7.757357 6.861708 4.436283 19 C 6.849443 5.215233 5.204194 14.225843 3.864169 20 C 6.830502 4.712962 5.236659 13.575002 3.842030 21 C 6.061156 2.196960 1.323656 12.320743 3.595120 22 C 2.314018 6.459335 7.932031 7.769449 4.804763 23 C 7.391511 5.363711 5.451025 14.495586 4.329254 24 C 2.453373 6.717373 8.618576 5.392281 5.550725 25 C 6.404669 1.322755 1.352588 11.785540 4.116895 26 C 3.743709 7.842125 9.627329 4.830638 6.819127 27 C 2.828655 6.601377 8.684953 4.831126 5.640386 28 C 4.877712 8.717947 10.571798 3.509255 7.924683 29 C 4.213764 7.615868 9.717658 3.509375 6.931853 30 C 5.070245 8.620699 10.617570 2.590961 7.978376 31 C 6.464512 9.759812 11.764007 1.162684 9.297844 32 H 3.327743 4.958996 6.082811 10.933894 2.142228 33 H 2.975679 2.731236 4.161859 9.485913 2.159913 34 H 4.070058 3.300896 3.916529 11.136647 2.193617 35 H 2.788833 5.287868 7.162272 9.302662 2.829140 36 H 4.056951 5.499279 6.959495 11.051021 2.764578 37 H 3.249717 6.381141 7.969547 10.118012 3.498893 38 H 3.790142 1.920709 4.050613 9.743688 1.932024 39 H 5.269196 3.536692 4.938845 11.522504 2.709380 40 H 7.581393 6.052060 5.759783 15.064882 4.726809 41 H 7.572042 5.288363 5.822235 13.983813 4.712078 42 H 6.412309 3.226026 2.152757 12.924670 4.004453 43 H 3.358086 7.318110 8.674034 7.740843 5.823873 44 H 7.107211 2.102387 2.149581 11.951669 4.950637 45 H 4.108536 8.202056 9.821780 5.631443 7.093184 46 H 2.446979 5.922941 8.084793 5.650215 4.884239 47 H 5.844445 9.635583 11.407898 3.492276 8.893202 48 H 4.842406 7.804114 9.969368 3.492705 7.274595 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526545 0.000000 14 C 1.529558 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812300 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916080 18 C 3.672445 4.451317 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831670 5.824793 20 C 4.744700 4.799856 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609932 6.111302 5.431820 22 C 3.910831 4.571914 6.187087 4.757223 2.436296 23 C 5.069691 5.082456 2.795945 5.174065 6.526271 24 C 4.938687 5.581597 7.045895 5.325878 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679866 8.326092 6.620465 4.728341 27 C 5.219296 5.885470 7.081127 5.345126 4.121074 28 C 7.360711 7.820484 9.434408 7.690338 5.975667 29 C 6.581722 7.151265 8.351128 6.619103 5.506201 30 C 7.542749 8.031667 9.450551 7.694311 6.305569 31 C 8.916925 9.357405 10.751288 8.998540 7.715711 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829857 4.230701 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782055 3.746070 39 H 3.762737 3.868983 2.130447 3.647090 4.943982 40 H 5.144831 5.084998 3.426304 5.605989 6.464841 41 H 5.629556 5.707342 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920045 6.387468 5.616459 43 H 4.944737 5.449301 7.188719 5.797328 3.496120 44 H 6.481061 4.458074 5.010677 7.275381 6.979194 45 H 6.356940 6.818380 8.580522 6.945465 4.859429 46 H 4.566113 5.328948 6.253272 4.559620 3.714015 47 H 8.300353 8.701538 10.409953 8.675431 6.872127 48 H 7.044677 7.611727 8.613056 6.933265 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814649 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286141 6.827744 4.503042 4.967810 22 C 6.654630 7.289122 1.372965 8.007831 8.555965 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797893 1.469648 9.267843 9.165725 25 C 4.878310 4.314084 7.253569 5.543562 5.039921 26 C 9.117096 9.143453 2.509658 10.483532 10.510189 27 C 8.136403 7.597784 2.481219 9.433185 8.964647 28 C 10.316843 10.141706 3.778426 11.674836 11.520458 29 C 9.457594 8.766783 3.760660 10.737423 10.123236 30 C 10.474940 9.978200 4.270776 11.795608 11.350210 31 C 11.821727 11.197364 5.699034 13.127680 12.559278 32 H 2.736694 3.857046 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630451 5.466153 5.742718 34 H 2.891524 4.123423 4.789264 4.167405 5.117063 35 H 4.547009 3.839366 4.089927 5.565106 4.988114 36 H 3.345351 3.003215 5.342258 4.126975 3.842812 37 H 4.526217 4.631123 4.294150 5.487940 5.574457 38 H 4.015138 2.892896 4.929592 5.068691 4.212573 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152400 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678399 4.781838 7.101112 4.363322 5.343293 43 H 7.573201 8.328465 2.219827 8.915727 9.582053 44 H 5.764070 4.861777 7.957790 6.324345 5.492401 45 H 9.227915 9.524069 2.744105 10.599313 10.867121 46 H 7.388444 6.654089 2.669063 8.637358 8.005648 47 H 11.240172 11.164337 4.653813 12.608156 12.542957 48 H 9.807945 8.861088 4.628225 11.031360 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865752 0.000000 23 C 5.040141 8.845213 0.000000 24 C 7.831951 2.536957 9.801344 0.000000 25 C 2.089372 7.653757 5.590004 7.959521 0.000000 26 C 8.831360 3.022846 11.093195 1.402964 9.029175 27 C 8.055390 3.775693 9.774209 1.402382 7.837871 28 C 9.883815 4.406271 12.200368 2.424425 9.869623 29 C 9.194306 4.956927 11.009060 2.425332 8.787788 30 C 10.053214 5.215040 12.167419 2.801321 9.763638 31 C 11.285978 6.619655 13.438935 4.229597 10.848318 32 H 4.932054 4.210175 4.841777 5.685542 6.023790 33 H 3.200708 3.813814 6.125282 4.665758 3.870579 34 H 2.644134 4.597199 5.107105 6.059889 4.134403 35 H 6.395688 4.867236 5.722397 4.890387 6.516176 36 H 6.130334 5.780776 4.311371 6.390271 6.561046 37 H 6.992464 4.639006 5.928882 5.348568 7.579847 38 H 3.676107 5.656103 5.115234 5.628944 3.138568 39 H 4.673290 7.271876 3.372147 7.420732 4.257630 40 H 5.014880 8.509362 2.162193 9.983304 6.292918 41 H 5.752470 9.428398 2.144692 9.837587 5.504522 42 H 1.081204 6.933265 5.138546 8.219854 3.149161 43 H 7.602227 1.080621 9.816620 2.946992 8.460019 44 H 3.135159 8.472848 6.176515 8.523583 1.081474 45 H 8.938706 2.724625 11.328462 2.165072 9.361444 46 H 7.495506 4.041941 8.879645 2.146510 7.179511 47 H 10.709662 5.065160 13.184778 3.407462 10.753425 48 H 9.557914 5.899373 11.170673 3.408667 8.934288 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137208 8.074163 7.516193 8.389081 33 H 5.701873 5.033335 6.817903 6.267591 7.067053 34 H 7.053703 6.561760 8.284138 7.868318 8.649484 35 H 6.246467 4.652225 7.182045 5.841657 7.013055 36 H 7.700592 6.336365 8.755506 7.577681 8.706252 37 H 6.539024 5.498994 7.627076 6.752629 7.724399 38 H 6.922302 5.333523 7.787592 6.409676 7.568136 39 H 8.795609 7.042542 9.686068 8.119195 9.389371 40 H 11.140719 10.255909 12.380698 11.587584 12.590586 41 H 11.208400 9.504669 12.145446 10.585486 11.866437 42 H 9.152778 8.599552 10.284853 9.794146 10.582119 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590781 8.255368 10.319905 9.086112 10.091701 45 H 1.084885 3.404119 2.129673 3.873998 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387746 3.255226 0.000000 34 H 10.014027 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263549 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521863 1.776177 37 H 9.030431 2.473889 4.856454 4.871169 1.774211 38 H 8.739431 4.031682 2.596255 3.461022 3.486425 39 H 10.539915 4.317400 4.524858 4.582935 3.537712 40 H 13.949310 4.492492 6.144177 4.647854 6.435118 41 H 13.012468 5.803937 6.595762 6.117199 5.550283 42 H 11.860674 4.892954 3.583635 2.543196 6.828781 43 H 6.630068 5.142330 4.653324 5.377853 5.923690 44 H 11.080742 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841123 5.852238 7.031712 6.730757 46 H 4.595074 5.568999 4.604013 6.095421 3.760356 47 H 2.674790 8.952425 7.677640 9.100717 8.212686 48 H 2.674674 8.044444 6.794679 8.420454 6.039876 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406569 0.000000 40 H 4.929336 6.131871 6.047393 4.950192 0.000000 41 H 4.515275 6.282800 4.761513 2.498849 4.299288 42 H 6.394264 7.166111 4.506689 5.344260 4.655063 43 H 6.816024 5.599299 6.650640 8.332472 9.349277 44 H 7.244549 8.325996 3.662061 4.639133 7.108604 45 H 8.028968 6.785763 7.414455 9.288284 11.167949 46 H 5.482110 4.845301 4.479020 6.044119 9.511440 47 H 9.751572 8.559793 8.797372 10.735295 13.276248 48 H 7.808048 7.138965 6.533422 8.108698 11.938674 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473609 7.597075 0.000000 44 H 5.766181 4.166474 9.281408 0.000000 45 H 11.638139 9.138455 2.245583 10.004332 0.000000 46 H 8.497678 8.098983 4.796305 7.573947 4.297090 47 H 13.190342 11.064146 4.696869 11.209072 2.451696 48 H 10.539261 10.243502 6.345035 9.119201 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2638234879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3432 3129. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000436 -0.000002904 -0.000001964 2 9 0.000000288 -0.000002223 -0.000000778 3 9 -0.000000161 0.000001182 -0.000000236 4 8 -0.000000158 0.000001364 0.000000581 5 7 -0.000000127 -0.000000892 0.000002705 6 7 0.000000075 -0.000000223 -0.000001285 7 7 -0.000000242 0.000000274 0.000003522 8 7 -0.000000229 -0.000001133 0.000004947 9 7 -0.000000305 0.000002442 0.000000020 10 6 -0.000000049 0.000000035 0.000000085 11 6 0.000000146 -0.000000365 -0.000001564 12 6 0.000000098 -0.000001304 0.000001215 13 6 -0.000000078 0.000000319 -0.000000043 14 6 0.000000032 0.000001025 -0.000002662 15 6 0.000000181 -0.000000954 -0.000001520 16 6 0.000000186 -0.000000791 -0.000000377 17 6 -0.000000188 0.000001783 0.000000352 18 6 0.000000216 -0.000001018 -0.000001370 19 6 0.000000085 -0.000000560 -0.000000460 20 6 -0.000000236 0.000002103 0.000000217 21 6 0.000000067 -0.000001940 0.000003566 22 6 0.000000391 -0.000002575 -0.000001669 23 6 -0.000000103 0.000000911 -0.000000169 24 6 0.000000114 -0.000000317 -0.000001072 25 6 -0.000000147 0.000000106 0.000004644 26 6 0.000000145 -0.000001162 -0.000001126 27 6 -0.000000087 0.000001230 -0.000000662 28 6 0.000000087 -0.000000451 -0.000000814 29 6 -0.000000268 0.000001943 -0.000000424 30 6 -0.000000134 0.000001117 -0.000000533 31 6 -0.000000096 0.000001898 -0.000000259 32 1 0.000000265 -0.000001283 -0.000001998 33 1 0.000000081 -0.000001414 0.000001344 34 1 0.000000237 -0.000002373 0.000000776 35 1 -0.000000101 0.000001924 -0.000002258 36 1 -0.000000006 0.000001445 -0.000002708 37 1 0.000000135 0.000000681 -0.000003818 38 1 -0.000000245 0.000001397 0.000001688 39 1 -0.000000359 0.000002681 0.000000610 40 1 0.000000204 -0.000001473 -0.000000793 41 1 -0.000000404 0.000003227 0.000000481 42 1 0.000000160 -0.000002890 0.000003118 43 1 0.000000523 -0.000003491 -0.000001815 44 1 -0.000000445 0.000001065 0.000005622 45 1 0.000000352 -0.000002357 -0.000001443 46 1 -0.000000184 0.000001871 -0.000000622 47 1 0.000000200 -0.000001088 -0.000000933 48 1 -0.000000352 0.000003163 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000021 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= -5.59D-11 DEPred=-7.90D-12 R= 7.08D+00 Trust test= 7.08D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.01068187D-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: 0.71522 0.28478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 -0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 -0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 -0.00000 -0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 -0.00000 0.00000 -0.00000 1.93061 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 0.00000 0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 -0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 -0.00000 0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 -0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 -0.00000 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D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.743252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699192 2.560512 2 9 0 -3.564200 -1.141138 1.726117 3 9 0 -6.997826 -1.095858 -1.446825 4 8 0 -0.865136 0.299104 -1.248620 5 7 0 -2.138684 2.031013 0.744902 6 7 0 1.551831 -1.018684 0.226077 7 7 0 -1.836905 2.740396 -0.362827 8 7 0 -3.519358 3.728118 0.763299 9 7 0 8.662033 0.908778 -1.677663 10 6 0 -1.555351 -0.206455 -0.134779 11 6 0 -0.883254 -1.559373 0.254229 12 6 0 -1.436222 0.798078 1.034079 13 6 0 -3.029948 -0.451155 -0.476843 14 6 0 -0.800259 -2.502908 -0.946772 15 6 0 0.480488 -1.380396 0.864381 16 6 0 -3.962136 -0.902169 0.458140 17 6 0 -3.507677 -0.230944 -1.770222 18 6 0 2.651607 -0.963625 1.052157 19 6 0 -5.296486 -1.126416 0.164182 20 6 0 -4.838470 -0.441990 -2.116405 21 6 0 -3.143249 2.630364 1.400122 22 6 0 2.402605 -1.301813 2.359315 23 6 0 -5.711751 -0.886719 -1.136789 24 6 0 3.948692 -0.565169 0.487651 25 6 0 -2.694761 3.745799 -0.308719 26 6 0 5.110005 -0.509815 1.272887 27 6 0 4.036722 -0.229541 -0.871128 28 6 0 6.322521 -0.131795 0.722078 29 6 0 5.244365 0.149965 -1.433820 30 6 0 6.396696 0.200976 -0.638268 31 6 0 7.645466 0.591183 -1.211232 32 1 0 -1.524013 -2.012516 1.016872 33 1 0 -0.379407 1.029944 1.189494 34 1 0 -1.852705 0.390280 1.955064 35 1 0 -0.145845 -2.084456 -1.712892 36 1 0 -1.791228 -2.664028 -1.378801 37 1 0 -0.399243 -3.470725 -0.634990 38 1 0 -1.068408 1.252704 -1.303736 39 1 0 -2.801787 0.108822 -2.519677 40 1 0 -5.983362 -1.475472 0.925898 41 1 0 -5.196848 -0.267898 -3.124662 42 1 0 -3.555728 2.243189 2.321512 43 1 0 3.085090 -1.341506 3.196203 44 1 0 -2.716510 4.514513 -1.069109 45 1 0 5.073553 -0.764633 2.326791 46 1 0 3.139907 -0.270836 -1.478753 47 1 0 7.214247 -0.092795 1.338420 48 1 0 5.301336 0.407609 -2.486079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595125 4.267119 6.292463 0.000000 5 N 5.055911 3.613505 6.179988 2.931819 0.000000 6 N 2.560021 5.332812 8.712129 3.122983 4.815572 7 N 5.912198 4.734295 6.521274 2.772882 1.349577 8 N 7.136051 4.963737 6.344693 4.780256 2.187867 9 N 9.345860 12.855686 15.789333 9.556293 11.125814 10 C 3.848764 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086882 6.363679 2.390151 3.835066 12 C 3.653919 2.961041 6.377563 2.405376 1.448173 13 C 5.008005 2.369501 4.135282 2.417632 2.906574 14 C 3.918416 4.078985 6.374925 2.818970 5.020914 15 C 1.746932 4.142383 7.832485 3.015990 4.302563 16 C 5.222130 1.350269 3.589125 3.734635 3.465655 17 C 6.248916 3.613314 3.610235 2.745186 3.649169 18 C 2.535307 6.254757 9.968648 4.388113 5.657663 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395836 4.108229 2.353443 4.133964 4.646683 21 C 5.937862 3.808897 6.070222 4.200049 1.340778 22 C 1.710429 6.002460 10.143827 5.124281 5.859809 23 C 7.489975 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636038 11.128795 5.189850 6.622876 25 C 7.053722 5.364573 6.576724 4.013808 2.088021 26 C 4.698071 8.708950 12.423358 6.535644 7.699225 27 C 4.973002 8.083978 11.083464 4.944711 6.771801 28 C 6.072588 9.988700 13.530159 7.465369 8.733284 29 C 6.289889 9.446849 12.305424 6.114126 7.924303 30 C 6.761257 10.325262 13.481423 7.288097 8.838264 31 C 8.185532 11.716893 14.742035 8.515695 10.081129 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256704 3.891590 7.434560 2.591227 2.072404 34 H 3.393040 2.308002 6.344583 3.353684 2.058709 35 H 4.383500 4.939816 6.928041 2.532644 5.191265 36 H 4.786750 3.886276 5.438055 3.107208 5.164711 37 H 3.830542 4.584621 7.059771 3.847753 5.932864 38 H 5.192016 4.597767 6.379201 0.976581 2.438887 39 H 6.457621 4.491152 4.495443 2.324309 3.846037 40 H 6.933699 2.569917 2.608268 5.837284 5.206702 41 H 8.351583 5.192123 2.596954 4.754446 5.441588 42 H 5.843717 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168657 6.683605 44 H 7.988067 6.365395 7.067432 4.607547 3.129264 45 H 4.428415 8.666795 12.651801 7.013068 7.895212 46 H 4.905287 7.481555 10.171298 4.051933 6.173060 47 H 6.770905 10.836247 14.517119 8.492514 9.609378 48 H 7.114108 9.936747 12.434221 6.290346 8.272157 6 7 8 9 10 6 N 0.000000 7 N 5.095196 0.000000 8 N 6.966900 2.252643 0.000000 9 N 7.608831 10.738311 12.739437 0.000000 10 C 3.231797 2.969042 4.488288 10.393227 0.000000 11 C 2.494550 4.447271 5.930072 10.046716 1.559945 12 C 3.589144 2.425797 3.605261 10.456604 1.545803 13 C 4.669998 3.409158 4.386775 11.831899 1.533403 14 C 3.018414 5.376603 7.010243 10.085077 2.550135 15 C 1.298477 4.884391 6.488905 8.867919 2.553644 16 C 5.520078 4.296380 4.661409 12.931003 2.574527 17 C 5.495850 3.687967 4.700322 12.223313 2.546930 18 C 1.376571 5.989047 7.757364 6.861708 4.436284 19 C 6.849445 5.215236 5.204193 14.225846 3.864169 20 C 6.830501 4.712962 5.236654 13.575002 3.842030 21 C 6.061164 2.196960 1.323656 12.320768 3.595119 22 C 2.314019 6.459331 7.932031 7.769449 4.804761 23 C 7.391511 5.363713 5.451022 14.495586 4.329254 24 C 2.453373 6.717380 8.618587 5.392281 5.550728 25 C 6.404675 1.322755 1.352588 11.785563 4.116895 26 C 3.743709 7.842128 9.627338 4.830638 6.819128 27 C 2.828655 6.601393 8.684973 4.831126 5.640392 28 C 4.877712 8.717954 10.571811 3.509255 7.924686 29 C 4.213764 7.615887 9.717681 3.509376 6.931859 30 C 5.070245 8.620714 10.617591 2.590961 7.978380 31 C 6.464512 9.759829 11.764031 1.162684 9.297850 32 H 3.327743 4.958996 6.082810 10.933893 2.142228 33 H 2.975689 2.731235 4.161860 9.485932 2.159913 34 H 4.070066 3.300896 3.916529 11.136663 2.193617 35 H 2.788830 5.287869 7.162270 9.302656 2.829140 36 H 4.056948 5.499280 6.959493 11.051015 2.764578 37 H 3.249712 6.381141 7.969546 10.118001 3.498893 38 H 3.790143 1.920709 4.050612 9.743696 1.932024 39 H 5.269196 3.536691 4.938840 11.522504 2.709380 40 H 7.581394 6.052063 5.759783 15.064886 4.726809 41 H 7.572041 5.288364 5.822229 13.983811 4.712078 42 H 6.412318 3.226026 2.152757 12.924696 4.004451 43 H 3.358086 7.318104 8.674032 7.740843 5.823871 44 H 7.107216 2.102387 2.149581 11.951691 4.950637 45 H 4.108536 8.202054 9.821783 5.631443 7.093184 46 H 2.446979 5.922961 8.084815 5.650215 4.884246 47 H 5.844445 9.635588 11.407910 3.492276 8.893204 48 H 4.842406 7.804139 9.969397 3.492706 7.274602 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901888 3.066273 0.000000 15 C 1.504697 2.906600 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812296 4.486719 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672445 4.451323 5.905974 4.275569 2.218719 19 C 4.435333 4.400232 2.450324 4.831667 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571913 6.187087 4.757224 2.436296 23 C 5.069691 5.082455 2.795945 5.174062 6.526272 24 C 4.938687 5.581606 7.045897 5.325874 3.582590 25 C 5.634121 3.475066 4.213673 6.560685 6.142984 26 C 6.169148 6.679873 8.326093 6.620463 4.728341 27 C 5.219296 5.885485 7.081130 5.345119 4.121074 28 C 7.360711 7.820493 9.434410 7.690334 5.975667 29 C 6.581722 7.151281 8.351132 6.619096 5.506201 30 C 7.542749 8.031680 9.450553 7.694305 6.305569 31 C 8.916925 9.357419 10.751292 8.998534 7.715711 32 H 1.094319 2.812017 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149914 2.579700 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537448 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782056 3.746068 39 H 3.762738 3.868982 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605985 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920041 6.387465 5.616462 43 H 4.944738 5.449299 7.188719 5.797330 3.496120 44 H 6.481061 4.458074 5.010677 7.275382 6.979193 45 H 6.356939 6.818383 8.580522 6.945465 4.859429 46 H 4.566113 5.328965 6.253276 4.559612 3.714015 47 H 8.300353 8.701546 10.409954 8.675428 6.872127 48 H 7.044677 7.611746 8.613060 6.933256 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640650 6.814648 0.000000 19 C 1.384626 2.782738 7.999199 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746558 4.286137 6.827752 4.503040 4.967805 22 C 6.654631 7.289120 1.372965 8.007833 8.555965 23 C 2.367528 2.385208 8.645412 1.386515 1.385659 24 C 7.918058 7.797893 1.469647 9.267845 9.165724 25 C 4.878311 4.314082 7.253572 5.543563 5.039920 26 C 9.117099 9.143452 2.509658 10.483534 10.510188 27 C 8.136406 7.597784 2.481219 9.433187 8.964646 28 C 10.316846 10.141706 3.778426 11.674839 11.520457 29 C 9.457598 8.766783 3.760659 10.737425 10.123235 30 C 10.474944 9.978201 4.270776 11.795610 11.350210 31 C 11.821732 11.197364 5.699034 13.127683 12.559278 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630457 5.466153 5.742717 34 H 2.891523 4.123422 4.789271 4.167404 5.117063 35 H 4.547005 3.839363 4.089926 5.565102 4.988111 36 H 3.345346 3.003216 5.342257 4.126970 3.842811 37 H 4.526215 4.631123 4.294147 5.487937 5.574457 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148046 40 H 2.152401 3.866126 8.651047 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101121 4.363318 5.343287 43 H 7.573203 8.328463 2.219827 8.915730 9.582053 44 H 5.764071 4.861776 7.957792 6.324347 5.492401 45 H 9.227917 9.524067 2.744105 10.599315 10.867120 46 H 7.388447 6.654091 2.669063 8.637360 8.005648 47 H 11.240175 11.164336 4.653813 12.608159 12.542956 48 H 9.807949 8.861090 4.628225 11.031363 10.182051 21 22 23 24 25 21 C 0.000000 22 C 6.865753 0.000000 23 C 5.040138 8.845214 0.000000 24 C 7.831964 2.536957 9.801344 0.000000 25 C 2.089372 7.653753 5.590004 7.959530 0.000000 26 C 8.831371 3.022846 11.093195 1.402964 9.029180 27 C 8.055409 3.775693 9.774210 1.402382 7.837889 28 C 9.883829 4.406271 12.200369 2.424425 9.869633 29 C 9.194328 4.956927 11.009060 2.425332 8.787809 30 C 10.053234 5.215040 12.167419 2.801321 9.763656 31 C 11.286001 6.619655 13.438935 4.229598 10.848338 32 H 4.932052 4.210176 4.841779 5.685541 6.023789 33 H 3.200708 3.813812 6.125282 4.665769 3.870579 34 H 2.644134 4.597201 5.107105 6.059899 4.134403 35 H 6.395687 4.867237 5.722392 4.890384 6.516176 36 H 6.130331 5.780776 4.311368 6.390268 6.561046 37 H 6.992462 4.639008 5.928881 5.348562 7.579846 38 H 3.676106 5.656097 5.115235 5.628945 3.138567 39 H 4.673285 7.271874 3.372147 7.420731 4.257627 40 H 5.014879 8.509365 2.162193 9.983306 6.292920 41 H 5.752465 9.428397 2.144692 9.837585 5.504520 42 H 1.081204 6.933268 5.138540 8.219869 3.149161 43 H 7.602227 1.080621 9.816621 2.946992 8.460013 44 H 3.135160 8.472844 6.176517 8.523590 1.081474 45 H 8.938711 2.724625 11.328463 2.165072 9.361443 46 H 7.495528 4.041941 8.879645 2.146511 7.179533 47 H 10.709675 5.065160 13.184779 3.407462 10.753433 48 H 9.557940 5.899373 11.170674 3.408667 8.934315 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516192 8.389080 33 H 5.701881 5.033354 6.817914 6.267610 7.067069 34 H 7.053712 6.561774 8.284149 7.868334 8.649498 35 H 6.246465 4.652219 7.182042 5.841650 7.013049 36 H 7.700590 6.336360 8.755502 7.577674 8.706247 37 H 6.539021 5.498983 7.627070 6.752616 7.724389 38 H 6.922300 5.333531 7.787592 6.409685 7.568141 39 H 8.795607 7.042542 9.686066 8.119195 9.389371 40 H 11.140722 10.255912 12.380702 11.587587 12.590589 41 H 11.208398 9.504667 12.145444 10.585484 11.866435 42 H 9.152790 8.599572 10.284870 9.794169 10.582140 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590785 8.255386 10.319914 9.086134 10.091717 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387764 3.255224 0.000000 34 H 10.014042 2.600321 1.779291 0.000000 35 H 8.253195 3.058780 4.263552 4.742530 0.000000 36 H 9.983770 2.497023 4.715379 4.521861 1.776177 37 H 9.030420 2.473889 4.856454 4.871169 1.774211 38 H 8.739438 4.031682 2.596254 3.461022 3.486426 39 H 10.539914 4.317403 4.524858 4.582934 3.537711 40 H 13.949314 4.492493 6.144177 4.647854 6.435113 41 H 13.012466 5.803940 6.595762 6.117198 5.550280 42 H 11.860698 4.892952 3.583636 2.543196 6.828779 43 H 6.630068 5.142330 4.653320 5.377855 5.923692 44 H 11.080762 6.955248 4.765035 5.186626 7.111200 45 H 4.579365 6.841124 5.852240 7.031717 6.730757 46 H 4.595074 5.568998 4.604035 6.095437 3.760346 47 H 2.674790 8.952425 7.677649 9.100727 8.212684 48 H 2.674674 8.044443 6.794702 8.420472 6.039866 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983577 4.817238 0.000000 39 H 3.164099 4.705042 2.406570 0.000000 40 H 4.929330 6.131867 6.047394 4.950192 0.000000 41 H 4.515276 6.282800 4.761514 2.498849 4.299288 42 H 6.394259 7.166108 4.506688 5.344255 4.655059 43 H 6.816025 5.599302 6.650633 8.332470 9.349281 44 H 7.244550 8.325996 3.662061 4.639131 7.108607 45 H 8.028968 6.785763 7.414449 9.288280 11.167952 46 H 5.482103 4.845287 4.479032 6.044120 9.511442 47 H 9.751570 8.559789 8.797371 10.735292 13.276252 48 H 7.808039 7.138950 6.533435 8.108699 11.938676 41 42 43 44 45 41 H 0.000000 42 H 6.217687 0.000000 43 H 10.473608 7.597078 0.000000 44 H 5.766180 4.166474 9.281401 0.000000 45 H 11.638137 9.138463 2.245583 10.004329 0.000000 46 H 8.497677 8.099004 4.796306 7.573969 4.297090 47 H 13.190339 11.064161 4.696869 11.209078 2.451696 48 H 10.539259 10.243528 6.345035 9.119229 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760690 0.0622958 0.0596273 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2636558054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3407 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3065 371. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000387 -0.000002927 -0.000001964 2 9 0.000000286 -0.000002218 -0.000000748 3 9 -0.000000130 0.000001190 -0.000000224 4 8 -0.000000214 0.000001349 0.000000563 5 7 -0.000000173 -0.000000907 0.000002777 6 7 0.000000024 -0.000000167 -0.000001202 7 7 -0.000000219 0.000000311 0.000003411 8 7 -0.000000213 -0.000001188 0.000005042 9 7 -0.000000239 0.000002482 -0.000000009 10 6 -0.000000000 0.000000002 0.000000094 11 6 0.000000140 -0.000000363 -0.000001536 12 6 0.000000110 -0.000001373 0.000001238 13 6 -0.000000059 0.000000346 -0.000000065 14 6 0.000000040 0.000001014 -0.000002658 15 6 0.000000234 -0.000000989 -0.000001557 16 6 0.000000191 -0.000000790 -0.000000375 17 6 -0.000000195 0.000001773 0.000000344 18 6 0.000000234 -0.000001041 -0.000001461 19 6 0.000000073 -0.000000556 -0.000000452 20 6 -0.000000205 0.000002106 0.000000216 21 6 0.000000024 -0.000001847 0.000003575 22 6 0.000000378 -0.000002591 -0.000001646 23 6 -0.000000142 0.000000914 -0.000000186 24 6 0.000000121 -0.000000312 -0.000001121 25 6 -0.000000141 0.000000103 0.000004604 26 6 0.000000150 -0.000001172 -0.000001131 27 6 -0.000000053 0.000001247 -0.000000686 28 6 0.000000123 -0.000000443 -0.000000873 29 6 -0.000000214 0.000001953 -0.000000360 30 6 -0.000000085 0.000001163 -0.000000619 31 6 -0.000000325 0.000001805 -0.000000143 32 1 0.000000267 -0.000001277 -0.000002009 33 1 0.000000075 -0.000001400 0.000001334 34 1 0.000000235 -0.000002368 0.000000780 35 1 -0.000000104 0.000001923 -0.000002251 36 1 -0.000000004 0.000001442 -0.000002707 37 1 0.000000134 0.000000683 -0.000003820 38 1 -0.000000257 0.000001406 0.000001683 39 1 -0.000000350 0.000002677 0.000000600 40 1 0.000000204 -0.000001464 -0.000000789 41 1 -0.000000405 0.000003221 0.000000479 42 1 0.000000188 -0.000002872 0.000003085 43 1 0.000000529 -0.000003487 -0.000001808 44 1 -0.000000451 0.000001051 0.000005628 45 1 0.000000363 -0.000002371 -0.000001432 46 1 -0.000000165 0.000001882 -0.000000593 47 1 0.000000193 -0.000001097 -0.000000934 48 1 -0.000000357 0.000003176 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000030 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 2.68D-11 DEPred=-1.74D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.54800588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91406005D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 -0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 -0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 -0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 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0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08571 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 -0.00000 0.00000 -0.00000 -0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 0.00000 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-0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.821205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699260 2.560507 2 9 0 -3.564193 -1.141085 1.726142 3 9 0 -6.997842 -1.095840 -1.446776 4 8 0 -0.865136 0.299056 -1.248651 5 7 0 -2.138644 2.031017 0.744853 6 7 0 1.551821 -1.018693 0.226087 7 7 0 -1.836872 2.740374 -0.362894 8 7 0 -3.519296 3.728139 0.763238 9 7 0 8.661993 0.908900 -1.677626 10 6 0 -1.555345 -0.206474 -0.134793 11 6 0 -0.883263 -1.559393 0.254235 12 6 0 -1.436193 0.798079 1.034045 13 6 0 -3.029949 -0.451163 -0.476839 14 6 0 -0.800276 -2.502946 -0.946752 15 6 0 0.480481 -1.380422 0.864385 16 6 0 -3.962135 -0.902142 0.458162 17 6 0 -3.507685 -0.230978 -1.770220 18 6 0 2.651600 -0.963653 1.052164 19 6 0 -5.296491 -1.126379 0.164220 20 6 0 -4.838483 -0.442016 -2.116387 21 6 0 -3.143191 2.630393 1.400077 22 6 0 2.402604 -1.301873 2.359314 23 6 0 -5.711762 -0.886709 -1.136754 24 6 0 3.948680 -0.565173 0.487663 25 6 0 -2.694716 3.745788 -0.308794 26 6 0 5.110014 -0.509920 1.272875 27 6 0 4.036682 -0.229416 -0.871085 28 6 0 6.322523 -0.131869 0.722072 29 6 0 5.244317 0.150124 -1.433771 30 6 0 6.396670 0.201036 -0.638243 31 6 0 7.645432 0.591276 -1.211201 32 1 0 -1.524026 -2.012518 1.016884 33 1 0 -0.379372 1.029935 1.189443 34 1 0 -1.852669 0.390302 1.955042 35 1 0 -0.145856 -2.084512 -1.712878 36 1 0 -1.791246 -2.664063 -1.378781 37 1 0 -0.399270 -3.470763 -0.634956 38 1 0 -1.068401 1.252656 -1.303784 39 1 0 -2.801796 0.108760 -2.519689 40 1 0 -5.983365 -1.475407 0.925950 41 1 0 -5.196866 -0.267945 -3.124646 42 1 0 -3.555660 2.243243 2.321481 43 1 0 3.085090 -1.341577 3.196200 44 1 0 -2.716468 4.514487 -1.069199 45 1 0 5.073586 -0.764848 2.326753 46 1 0 3.139850 -0.270634 -1.478691 47 1 0 7.214267 -0.092949 1.338394 48 1 0 5.301267 0.407870 -2.486006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744707 4.675404 0.000000 4 O 4.595156 4.267119 6.292461 0.000000 5 N 5.055956 3.613495 6.179990 2.931820 0.000000 6 N 2.560020 5.332799 8.712127 3.122979 4.815535 7 N 5.912248 4.734283 6.521268 2.772881 1.349577 8 N 7.136096 4.963722 6.344700 4.780258 2.187867 9 N 9.345861 12.855649 15.789323 9.556261 11.125705 10 C 3.848786 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086888 6.363678 2.390152 3.835066 12 C 3.653960 2.961037 6.377566 2.405376 1.448173 13 C 5.008015 2.369501 4.135282 2.417631 2.906574 14 C 3.918395 4.079003 6.374935 2.818965 5.020914 15 C 1.746931 4.142378 7.832482 3.016000 4.302559 16 C 5.222133 1.350269 3.589125 3.734634 3.465651 17 C 6.248924 3.613314 3.610235 2.745184 3.649176 18 C 2.535307 6.254743 9.968646 4.388122 5.657642 19 C 6.530299 2.332525 2.343253 4.864666 4.503142 20 C 7.395839 4.108229 2.353443 4.133962 4.646690 21 C 5.937902 3.808886 6.070232 4.200051 1.340778 22 C 1.710429 6.002451 10.143823 5.124306 5.859826 23 C 7.489973 3.587887 1.339347 4.990826 4.982042 24 C 3.975776 7.636017 11.128791 5.189846 6.622828 25 C 7.053772 5.364558 6.576721 4.013809 2.088021 26 C 4.698073 8.708943 12.423364 6.535668 7.699234 27 C 4.973001 8.083936 11.083448 4.944659 6.771665 28 C 6.072589 9.988685 13.530162 7.465380 8.733266 29 C 6.289888 9.446805 12.305408 6.114072 7.924157 30 C 6.761257 10.325231 13.481415 7.288075 8.838176 31 C 8.185533 11.716858 14.742026 8.515666 10.081029 32 H 2.767220 2.329103 6.072279 3.303053 4.099016 33 H 3.256761 3.891588 7.434562 2.591226 2.072404 34 H 3.393071 2.307999 6.344588 3.353684 2.058709 35 H 4.383483 4.939832 6.928058 2.532640 5.191263 36 H 4.786732 3.886303 5.438069 3.107199 5.164714 37 H 3.830504 4.584640 7.059778 3.847751 5.932864 38 H 5.192058 4.597763 6.379197 0.976581 2.438889 39 H 6.457633 4.491152 4.495443 2.324306 3.846047 40 H 6.933693 2.569917 2.608268 5.837283 5.206696 41 H 8.351586 5.192123 2.596954 4.754444 5.441597 42 H 5.843749 3.436302 6.099004 4.874898 2.130430 43 H 2.445228 6.812799 11.103294 6.168684 6.683628 44 H 7.988120 6.365380 7.067425 4.607547 3.129264 45 H 4.428419 8.666805 12.651816 7.013118 7.895285 46 H 4.905283 7.481500 10.171273 4.051837 6.172864 47 H 6.770907 10.836241 14.517128 8.492539 9.609394 48 H 7.114107 9.936691 12.434196 6.290264 8.271960 6 7 8 9 10 6 N 0.000000 7 N 5.095167 0.000000 8 N 6.966862 2.252643 0.000000 9 N 7.608830 10.738202 12.739298 0.000000 10 C 3.231782 2.969040 4.488289 10.393190 0.000000 11 C 2.494550 4.447270 5.930071 10.046714 1.559945 12 C 3.589106 2.425797 3.605261 10.456519 1.545803 13 C 4.669990 3.409153 4.386778 11.831871 1.533403 14 C 3.018430 5.376600 7.010247 10.085108 2.550136 15 C 1.298477 4.884394 6.488902 8.867917 2.553645 16 C 5.520069 4.296370 4.661403 12.930974 2.574527 17 C 5.495847 3.687969 4.700335 12.223296 2.546930 18 C 1.376571 5.989039 7.757341 6.861708 4.436279 19 C 6.849438 5.215227 5.204190 14.225823 3.864169 20 C 6.830500 4.712962 5.236668 13.574990 3.842029 21 C 6.061124 2.196960 1.323656 12.320640 3.595121 22 C 2.314018 6.459360 7.932047 7.769450 4.804772 23 C 7.391508 5.363708 5.451028 14.495572 4.329254 24 C 2.453372 6.717343 8.618534 5.392281 5.550712 25 C 6.404643 1.322755 1.352588 11.785435 4.116894 26 C 3.743709 7.842154 9.627349 4.830638 6.819137 27 C 2.828653 6.601253 8.684817 4.831126 5.640338 28 C 4.877711 8.717951 10.571791 3.509255 7.924683 29 C 4.213762 7.615735 9.717507 3.509375 6.931805 30 C 5.070243 8.620630 10.617484 2.590961 7.978350 31 C 6.464511 9.759731 11.763905 1.162684 9.297815 32 H 3.327745 4.958996 6.082810 10.933895 2.142227 33 H 2.975641 2.731237 4.161860 9.485833 2.159912 34 H 4.070025 3.300896 3.916529 11.136577 2.193617 35 H 2.788846 5.287865 7.162273 9.302686 2.829140 36 H 4.056961 5.499276 6.959500 11.051044 2.764579 37 H 3.249737 6.381139 7.969548 10.118058 3.498893 38 H 3.790131 1.920709 4.050615 9.743639 1.932024 39 H 5.269195 3.536698 4.938858 11.522489 2.709380 40 H 7.581387 6.052052 5.759774 15.064861 4.726809 41 H 7.572042 5.288366 5.822248 13.983806 4.712078 42 H 6.412275 3.226026 2.152757 12.924565 4.004454 43 H 3.358086 7.318141 8.674055 7.740845 5.823883 44 H 7.107189 2.102387 2.149581 11.951561 4.950636 45 H 4.108536 8.202147 9.821870 5.631443 7.093217 46 H 2.446977 5.922748 8.084594 5.650216 4.884162 47 H 5.844444 9.635622 11.407930 3.492276 8.893214 48 H 4.842404 7.803923 9.969157 3.492705 7.274528 11 12 13 14 15 11 C 0.000000 12 C 2.543916 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901886 3.066280 0.000000 15 C 1.504697 2.906594 3.871114 2.486085 0.000000 16 C 3.154841 3.098835 1.395199 3.812311 4.486715 17 C 3.570812 3.635099 1.396263 3.629050 4.916079 18 C 3.672445 4.451300 5.905971 4.275575 2.218719 19 C 4.435334 4.400232 2.450324 4.831681 5.824790 20 C 4.744697 4.799859 2.441106 4.682157 6.169035 21 C 4.896380 2.530849 3.609935 6.111304 5.431814 22 C 3.910830 4.571924 6.187091 4.757215 2.436296 23 C 5.069690 5.082458 2.795945 5.174072 6.526269 24 C 4.938687 5.581562 7.045887 5.325889 3.582590 25 C 5.634120 3.475066 4.213671 6.560684 6.142985 26 C 6.169148 6.679874 8.326100 6.620455 4.728341 27 C 5.219295 5.885373 7.081092 5.345169 4.121072 28 C 7.360710 7.820473 9.434409 7.690335 5.975667 29 C 6.581721 7.151166 8.351092 6.619145 5.506199 30 C 7.542748 8.031609 9.450532 7.694331 6.305568 31 C 8.916923 9.357340 10.751267 8.998563 7.715710 32 H 1.094319 2.812022 2.633788 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149908 2.579696 34 H 2.762934 1.089940 2.829858 4.230701 3.125474 35 H 2.165421 4.185676 3.537458 1.091009 2.744144 36 H 2.170591 4.234881 2.691618 1.092990 3.440969 37 H 2.162925 4.699339 4.007924 1.093020 2.718733 38 H 3.220143 2.409846 2.726630 3.782052 3.746078 39 H 3.762733 3.868987 2.130447 3.647084 4.943983 40 H 5.144832 5.084998 3.426304 5.606003 6.464837 41 H 5.629552 5.707345 3.426366 5.391517 7.027251 42 H 5.086772 2.870214 3.920050 6.387472 5.616450 43 H 4.944737 5.449315 7.188724 5.797319 3.496120 44 H 6.481060 4.458074 5.010673 7.275380 6.979197 45 H 6.356940 6.818435 8.580548 6.945436 4.859430 46 H 4.566111 5.328805 6.253217 4.559690 3.714011 47 H 8.300352 8.701552 10.409963 8.675418 6.872128 48 H 7.044676 7.611595 8.613005 6.933324 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640641 6.814650 0.000000 19 C 1.384626 2.782738 7.999192 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746556 4.286151 6.827724 4.503042 4.967821 22 C 6.654628 7.289127 1.372965 8.007827 8.555969 23 C 2.367528 2.385209 8.645409 1.386515 1.385659 24 C 7.918044 7.797890 1.469647 9.267834 9.165723 25 C 4.878302 4.314088 7.253560 5.543554 5.039925 26 C 9.117099 9.143466 2.509659 10.483534 10.510200 27 C 8.136371 7.597757 2.481218 9.433160 8.964626 28 C 10.316840 10.141713 3.778426 11.674834 11.520465 29 C 9.457560 8.766754 3.760659 10.737396 10.123214 30 C 10.474920 9.978189 4.270776 11.795592 11.350202 31 C 11.821705 11.197349 5.699034 13.127662 12.559268 32 H 2.736692 3.857037 4.305487 3.967842 4.823846 33 H 4.135684 4.487298 3.630431 5.466153 5.742719 34 H 2.891524 4.123427 4.789240 4.167407 5.117068 35 H 4.547021 3.839371 4.089932 5.565119 4.988122 36 H 3.345368 3.003213 5.342262 4.126992 3.842813 37 H 4.526227 4.631120 4.294156 5.487950 5.574456 38 H 4.015135 2.892895 4.929596 5.068687 4.212572 39 H 3.352001 1.084161 6.606642 3.866839 2.148046 40 H 2.152400 3.866126 8.651037 1.083443 3.410934 41 H 3.842301 2.165449 8.917857 3.400511 1.084124 42 H 3.678400 4.781850 7.101086 4.363327 5.343307 43 H 7.573199 8.328472 2.219827 8.915723 9.582057 44 H 5.764060 4.861779 7.957785 6.324335 5.492402 45 H 9.227933 9.524096 2.744106 10.599328 10.867145 46 H 7.388397 6.654043 2.669062 8.637321 8.005613 47 H 11.240176 11.164353 4.653814 12.608161 12.542972 48 H 9.807899 8.861044 4.628224 11.031323 10.182016 21 22 23 24 25 21 C 0.000000 22 C 6.865762 0.000000 23 C 5.040147 8.845212 0.000000 24 C 7.831907 2.536958 9.801339 0.000000 25 C 2.089372 7.653780 5.590002 7.959487 0.000000 26 C 8.831372 3.022848 11.093201 1.402964 9.029205 27 C 8.055262 3.775693 9.774189 1.402382 7.837737 28 C 9.883801 4.406273 12.200371 2.424425 9.869626 29 C 9.194168 4.956927 11.009038 2.425332 8.787640 30 C 10.053132 5.215041 12.167408 2.801321 9.763560 31 C 11.285883 6.619656 13.438922 4.229597 10.848223 32 H 4.932054 4.210173 4.841769 5.685543 6.023789 33 H 3.200707 3.813832 6.125283 4.665715 3.870580 34 H 2.644133 4.597199 5.107109 6.059850 4.134402 35 H 6.395689 4.867229 5.722408 4.890398 6.516175 36 H 6.130340 5.780768 4.311381 6.390281 6.561046 37 H 6.992465 4.638990 5.928888 5.348588 7.579846 38 H 3.676109 5.656128 5.115231 5.628933 3.138569 39 H 4.673302 7.271886 3.372147 7.420732 4.257640 40 H 5.014876 8.509355 2.162194 9.983293 6.292907 41 H 5.752484 9.428402 2.144692 9.837588 5.504529 42 H 1.081204 6.933266 5.138557 8.219805 3.149161 43 H 7.602242 1.080621 9.816619 2.946992 8.460049 44 H 3.135160 8.472876 6.176510 8.523553 1.081474 45 H 8.938781 2.724629 11.328480 2.165072 9.361541 46 H 7.495324 4.041939 8.879612 2.146510 7.179309 47 H 10.709683 5.065163 13.184788 3.407462 10.753468 48 H 9.557726 5.899373 11.170641 3.408667 8.934075 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806895 6.137211 8.074163 7.516196 8.389082 33 H 5.701883 5.033217 6.817890 6.267472 7.066983 34 H 7.053701 6.561669 8.284120 7.868224 8.649424 35 H 6.246457 4.652270 7.182043 5.841701 7.013075 36 H 7.700584 6.336402 8.755503 7.577718 8.706270 37 H 6.539007 5.499068 7.627073 6.752703 7.724436 38 H 6.922330 5.333445 7.787603 6.409593 7.568099 39 H 8.795626 7.042516 9.686078 8.119166 9.389362 40 H 11.140717 10.255885 12.380693 11.587557 12.590569 41 H 11.208413 9.504653 12.145456 10.585469 11.866433 42 H 9.152780 8.599429 10.284832 9.794012 10.582034 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590818 8.255234 10.319914 9.085960 10.091623 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392626 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387669 3.255232 0.000000 34 H 10.013961 2.600326 1.779291 0.000000 35 H 8.253224 3.058780 4.263540 4.742526 0.000000 36 H 9.983797 2.497023 4.715376 4.521868 1.776177 37 H 9.030473 2.473889 4.856450 4.871169 1.774211 38 H 8.739387 4.031682 2.596256 3.461023 3.486422 39 H 10.539902 4.317391 4.524860 4.582939 3.537711 40 H 13.949291 4.492489 6.144176 4.647855 6.435133 41 H 13.012462 5.803926 6.595764 6.117204 5.550289 42 H 11.860578 4.892955 3.583634 2.543196 6.828783 43 H 6.630070 5.142328 4.653348 5.377856 5.923682 44 H 11.080646 6.955247 4.765037 5.186625 7.111199 45 H 4.579365 6.841120 5.852305 7.031753 6.730729 46 H 4.595074 5.569004 4.603840 6.095294 3.760434 47 H 2.674790 8.952423 7.677656 9.100720 8.212673 48 H 2.674673 8.044448 6.794523 8.420333 6.039938 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817235 0.000000 39 H 3.164084 4.705033 2.406570 0.000000 40 H 4.929356 6.131884 6.047389 4.950192 0.000000 41 H 4.515272 6.282797 4.761512 2.498849 4.299288 42 H 6.394274 7.166113 4.506691 5.344273 4.655063 43 H 6.816015 5.599281 6.650668 8.332484 9.349269 44 H 7.244546 8.325995 3.662061 4.639141 7.108591 45 H 8.028942 6.785709 7.414521 9.288317 11.167959 46 H 5.482170 4.845419 4.478882 6.044069 9.511406 47 H 9.751560 8.559771 8.797405 10.735315 13.276249 48 H 7.808102 7.139069 6.533298 8.108651 11.938639 41 42 43 44 45 41 H 0.000000 42 H 6.217711 0.000000 43 H 10.473614 7.597080 0.000000 44 H 5.766186 4.166474 9.281443 0.000000 45 H 11.638164 9.138519 2.245589 10.004439 0.000000 46 H 8.497648 8.098811 4.796303 7.573740 4.297090 47 H 13.190359 11.064157 4.696873 11.209124 2.451697 48 H 10.539231 10.243324 6.345035 9.118975 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479269 4.305394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760680 0.0622964 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2648767551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3361 2943. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 5 cycles NFock= 5 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 0.000000391 -0.000002804 -0.000001904 2 9 0.000000309 -0.000002231 -0.000000775 3 9 -0.000000104 0.000001187 -0.000000215 4 8 -0.000000016 0.000001397 0.000000524 5 7 0.000000136 -0.000001173 0.000002691 6 7 0.000000149 -0.000000138 -0.000001302 7 7 -0.000000354 0.000000317 0.000003616 8 7 -0.000000024 -0.000000988 0.000004666 9 7 -0.000000381 0.000002408 0.000000061 10 6 -0.000000137 0.000000056 0.000000152 11 6 0.000000184 -0.000000311 -0.000001613 12 6 0.000000093 -0.000001250 0.000001164 13 6 -0.000000037 0.000000300 -0.000000090 14 6 0.000000037 0.000001060 -0.000002679 15 6 0.000000210 -0.000001126 -0.000001501 16 6 0.000000031 -0.000000851 -0.000000295 17 6 -0.000000248 0.000001797 0.000000269 18 6 0.000000127 -0.000001045 -0.000001304 19 6 0.000000138 -0.000000538 -0.000000472 20 6 -0.000000315 0.000002075 0.000000272 21 6 0.000000012 -0.000001900 0.000003429 22 6 0.000000528 -0.000002575 -0.000001770 23 6 -0.000000080 0.000000931 -0.000000204 24 6 0.000000100 -0.000000311 -0.000000979 25 6 -0.000000395 0.000000206 0.000004807 26 6 0.000000144 -0.000001164 -0.000001127 27 6 -0.000000097 0.000001259 -0.000000705 28 6 0.000000088 -0.000000422 -0.000000840 29 6 -0.000000343 0.000001908 -0.000000443 30 6 -0.000000114 0.000001059 -0.000000381 31 6 0.000000042 0.000001971 -0.000000342 32 1 0.000000255 -0.000001273 -0.000001987 33 1 0.000000114 -0.000001427 0.000001369 34 1 0.000000225 -0.000002403 0.000000824 35 1 -0.000000095 0.000001931 -0.000002270 36 1 -0.000000045 0.000001453 -0.000002723 37 1 0.000000122 0.000000676 -0.000003808 38 1 -0.000000252 0.000001355 0.000001731 39 1 -0.000000346 0.000002688 0.000000622 40 1 0.000000197 -0.000001478 -0.000000809 41 1 -0.000000400 0.000003229 0.000000487 42 1 0.000000105 -0.000002940 0.000003230 43 1 0.000000508 -0.000003502 -0.000001819 44 1 -0.000000430 0.000001013 0.000005673 45 1 0.000000351 -0.000002363 -0.000001449 46 1 -0.000000209 0.000001854 -0.000000665 47 1 0.000000185 -0.000001092 -0.000000936 48 1 -0.000000361 0.000003172 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005673 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000044 Search for a local minimum. Step number 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= -3.18D-11 DEPred=-1.82D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.79043683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44319 0.55681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 -0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 -0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 -0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 0.00000 2.49964 R13 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0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 -0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 -0.00001 0.00000 -0.00001 0.00125 D103 -0.00006 0.00000 -0.00000 0.00000 -0.00000 -0.00006 D104 -3.14052 0.00000 -0.00001 0.00000 -0.00001 -3.14052 D105 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D106 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D107 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 -0.00000 0.00000 3.14025 D112 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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=-1.918318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699226 2.560509 2 9 0 -3.564196 -1.141114 1.726129 3 9 0 -6.997834 -1.095847 -1.446800 4 8 0 -0.865136 0.299080 -1.248635 5 7 0 -2.138663 2.031014 0.744879 6 7 0 1.551826 -1.018690 0.226081 7 7 0 -1.836888 2.740385 -0.362859 8 7 0 -3.519324 3.728129 0.763272 9 7 0 8.662013 0.908839 -1.677644 10 6 0 -1.555348 -0.206465 -0.134786 11 6 0 -0.883259 -1.559384 0.254231 12 6 0 -1.436208 0.798077 1.034063 13 6 0 -3.029949 -0.451160 -0.476841 14 6 0 -0.800268 -2.502927 -0.946764 15 6 0 0.480485 -1.380410 0.864382 16 6 0 -3.962136 -0.902157 0.458150 17 6 0 -3.507681 -0.230959 -1.770221 18 6 0 2.651603 -0.963639 1.052160 19 6 0 -5.296489 -1.126398 0.164201 20 6 0 -4.838477 -0.442001 -2.116396 21 6 0 -3.143219 2.630378 1.400102 22 6 0 2.402604 -1.301842 2.359314 23 6 0 -5.711757 -0.886713 -1.136771 24 6 0 3.948685 -0.565171 0.487657 25 6 0 -2.694737 3.745794 -0.308754 26 6 0 5.110007 -0.509860 1.272882 27 6 0 4.036703 -0.229486 -0.871109 28 6 0 6.322520 -0.131824 0.722077 29 6 0 5.244342 0.150037 -1.433798 30 6 0 6.396683 0.201006 -0.638256 31 6 0 7.645449 0.591230 -1.211216 32 1 0 -1.524020 -2.012519 1.016877 33 1 0 -0.379389 1.029937 1.189469 34 1 0 -1.852687 0.390289 1.955053 35 1 0 -0.145850 -2.084483 -1.712886 36 1 0 -1.791237 -2.664044 -1.378793 37 1 0 -0.399257 -3.470744 -0.634975 38 1 0 -1.068404 1.252680 -1.303759 39 1 0 -2.801792 0.108793 -2.519683 40 1 0 -5.983364 -1.475440 0.925924 41 1 0 -5.196858 -0.267919 -3.124654 42 1 0 -3.555693 2.243215 2.321499 43 1 0 3.085089 -1.341541 3.196201 44 1 0 -2.716487 4.514501 -1.069151 45 1 0 5.073566 -0.764727 2.326775 46 1 0 3.139881 -0.270748 -1.478725 47 1 0 7.214254 -0.092859 1.338410 48 1 0 5.301304 0.407727 -2.486046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744709 4.675404 0.000000 4 O 4.595139 4.267119 6.292463 0.000000 5 N 5.055931 3.613501 6.179989 2.931819 0.000000 6 N 2.560020 5.332805 8.712128 3.122980 4.815553 7 N 5.912221 4.734289 6.521271 2.772881 1.349577 8 N 7.136071 4.963732 6.344698 4.780258 2.187867 9 N 9.345860 12.855667 15.789328 9.556277 11.125759 10 C 3.848774 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653937 2.961039 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906574 14 C 3.918407 4.078993 6.374930 2.818967 5.020914 15 C 1.746932 4.142380 7.832483 3.015994 4.302561 16 C 5.222131 1.350269 3.589125 3.734635 3.465653 17 C 6.248920 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254749 9.968647 4.388117 5.657651 19 C 6.530300 2.332525 2.343253 4.864667 4.503143 20 C 7.395837 4.108229 2.353443 4.133964 4.646686 21 C 5.937880 3.808894 6.070228 4.200050 1.340778 22 C 1.710430 6.002454 10.143825 5.124292 5.859816 23 C 7.489974 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636027 11.128793 5.189847 6.622851 25 C 7.053744 5.364567 6.576723 4.013808 2.088021 26 C 4.698072 8.708945 12.423360 6.535653 7.699224 27 C 4.973002 8.083958 11.083457 4.944687 6.771737 28 C 6.072588 9.988691 13.530160 7.465372 8.733271 29 C 6.289889 9.446828 12.305417 6.114100 7.924233 30 C 6.761257 10.325246 13.481419 7.288085 8.838219 31 C 8.185532 11.716875 14.742031 8.515680 10.081078 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256729 3.891588 7.434561 2.591227 2.072404 34 H 3.393054 2.308000 6.344584 3.353684 2.058709 35 H 4.383492 4.939823 6.928051 2.532642 5.191265 36 H 4.786742 3.886288 5.438062 3.107202 5.164712 37 H 3.830525 4.584629 7.059774 3.847752 5.932864 38 H 5.192035 4.597765 6.379199 0.976581 2.438888 39 H 6.457627 4.491152 4.495443 2.324308 3.846041 40 H 6.933695 2.569917 2.608268 5.837284 5.206699 41 H 8.351584 5.192123 2.596954 4.754446 5.441592 42 H 5.843731 3.436310 6.098996 4.874897 2.130430 43 H 2.445228 6.812803 11.103296 6.168669 6.683614 44 H 7.988091 6.365389 7.067430 4.607547 3.129264 45 H 4.428417 8.666797 12.651807 7.013089 7.895240 46 H 4.905285 7.481529 10.171287 4.051889 6.172970 47 H 6.770906 10.836242 14.517122 8.492523 9.609379 48 H 7.114107 9.936720 12.434210 6.290308 8.272064 6 7 8 9 10 6 N 0.000000 7 N 5.095181 0.000000 8 N 6.966881 2.252643 0.000000 9 N 7.608831 10.738256 12.739366 0.000000 10 C 3.231790 2.969041 4.488289 10.393209 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589125 2.425797 3.605261 10.456562 1.545803 13 C 4.669994 3.409155 4.386778 11.831885 1.533403 14 C 3.018422 5.376601 7.010246 10.085093 2.550135 15 C 1.298477 4.884392 6.488903 8.867918 2.553645 16 C 5.520073 4.296375 4.661408 12.930988 2.574527 17 C 5.495849 3.687967 4.700330 12.223305 2.546930 18 C 1.376571 5.989042 7.757350 6.861708 4.436281 19 C 6.849441 5.215231 5.204194 14.225834 3.864169 20 C 6.830501 4.712962 5.236662 13.574996 3.842030 21 C 6.061144 2.196960 1.323656 12.320703 3.595121 22 C 2.314019 6.459343 7.932036 7.769450 4.804766 23 C 7.391510 5.363710 5.451027 14.495579 4.329254 24 C 2.453373 6.717360 8.618559 5.392281 5.550720 25 C 6.404659 1.322755 1.352588 11.785498 4.116895 26 C 3.743709 7.842136 9.627337 4.830638 6.819131 27 C 2.828654 6.601327 8.684898 4.831126 5.640367 28 C 4.877711 8.717948 10.571795 3.509255 7.924683 29 C 4.213763 7.615814 9.717598 3.509376 6.931833 30 C 5.070244 8.620671 10.617536 2.590961 7.978365 31 C 6.464512 9.759779 11.763966 1.162684 9.297832 32 H 3.327744 4.958996 6.082811 10.933894 2.142228 33 H 2.975665 2.731237 4.161859 9.485883 2.159913 34 H 4.070046 3.300896 3.916529 11.136620 2.193617 35 H 2.788837 5.287867 7.162272 9.302671 2.829141 36 H 4.056955 5.499277 6.959497 11.051029 2.764578 37 H 3.249725 6.381140 7.969547 10.118030 3.498893 38 H 3.790137 1.920709 4.050613 9.743667 1.932024 39 H 5.269196 3.536694 4.938849 11.522497 2.709380 40 H 7.581390 6.052058 5.759781 15.064874 4.726809 41 H 7.572042 5.288364 5.822240 13.983809 4.712078 42 H 6.412296 3.226026 2.152757 12.924629 4.004454 43 H 3.358086 7.318120 8.674040 7.740843 5.823876 44 H 7.107202 2.102387 2.149581 11.951625 4.950636 45 H 4.108536 8.202092 9.821816 5.631443 7.093197 46 H 2.446978 5.922863 8.084713 5.650215 4.884208 47 H 5.844444 9.635598 11.407911 3.492276 8.893207 48 H 4.842405 7.804038 9.969284 3.492706 7.274568 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451311 5.905972 4.275572 2.218719 19 C 4.435333 4.400231 2.450324 4.831674 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609934 6.111302 5.431818 22 C 3.910831 4.571917 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526271 24 C 4.938687 5.581584 7.045891 5.325882 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169148 6.679870 8.326095 6.620461 4.728341 27 C 5.219295 5.885432 7.081112 5.345142 4.121073 28 C 7.360710 7.820480 9.434408 7.690336 5.975667 29 C 6.581721 7.151226 8.351113 6.619119 5.506200 30 C 7.542748 8.031645 9.450543 7.694318 6.305569 31 C 8.916924 9.357380 10.751279 8.998549 7.715710 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125481 35 H 2.165422 4.185679 3.537454 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782053 3.746072 39 H 3.762736 3.868984 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605994 6.464840 41 H 5.629555 5.707343 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920047 6.387470 5.616456 43 H 4.944738 5.449306 7.188721 5.797325 3.496120 44 H 6.481060 4.458075 5.010676 7.275381 6.979195 45 H 6.356939 6.818403 8.580532 6.945453 4.859429 46 H 4.566112 5.328891 6.253249 4.559647 3.714013 47 H 8.300352 8.701545 10.409957 8.675425 6.872127 48 H 7.044676 7.611675 8.613035 6.933288 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814649 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746559 4.286145 6.827736 4.503043 4.967814 22 C 6.654629 7.289124 1.372965 8.007830 8.555967 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918050 7.797892 1.469647 9.267839 9.165724 25 C 4.878308 4.314086 7.253565 5.543560 5.039923 26 C 9.117097 9.143458 2.509658 10.483533 10.510193 27 C 8.136390 7.597772 2.481218 9.433175 8.964638 28 C 10.316842 10.141708 3.778426 11.674835 11.520460 29 C 9.457580 8.766770 3.760659 10.737411 10.123226 30 C 10.474932 9.978195 4.270776 11.795601 11.350206 31 C 11.821718 11.197357 5.699034 13.127672 12.559273 32 H 2.736693 3.857043 4.305487 3.967845 4.823853 33 H 4.135685 4.487298 3.630443 5.466153 5.742718 34 H 2.891523 4.123424 4.789255 4.167405 5.117065 35 H 4.547013 3.839368 4.089929 5.565111 4.988118 36 H 3.345356 3.003214 5.342259 4.126981 3.842812 37 H 4.526220 4.631122 4.294153 5.487943 5.574456 38 H 4.015137 2.892896 4.929592 5.068690 4.212574 39 H 3.352001 1.084161 6.606639 3.866839 2.148046 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678400 4.781842 7.101102 4.363325 5.343298 43 H 7.573200 8.328467 2.219827 8.915726 9.582055 44 H 5.764067 4.861778 7.957787 6.324343 5.492402 45 H 9.227922 9.524080 2.744105 10.599319 10.867130 46 H 7.388424 6.654070 2.669063 8.637343 8.005633 47 H 11.240174 11.164343 4.653813 12.608158 12.542963 48 H 9.807926 8.861069 4.628224 11.031345 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040144 8.845213 0.000000 24 C 7.831934 2.536958 9.801342 0.000000 25 C 2.089372 7.653764 5.590004 7.959507 0.000000 26 C 8.831366 3.022847 11.093197 1.402964 9.029186 27 C 8.055339 3.775693 9.774200 1.402382 7.837817 28 C 9.883810 4.406272 12.200369 2.424425 9.869624 29 C 9.194251 4.956927 11.009050 2.425332 8.787728 30 C 10.053182 5.215040 12.167414 2.801321 9.763606 31 C 11.285941 6.619655 13.438929 4.229597 10.848279 32 H 4.932054 4.210175 4.841775 5.685542 6.023790 33 H 3.200707 3.813820 6.125283 4.665741 3.870579 34 H 2.644134 4.597199 5.107106 6.059875 4.134403 35 H 6.395689 4.867233 5.722401 4.890391 6.516176 36 H 6.130336 5.780773 4.311375 6.390275 6.561045 37 H 6.992464 4.639001 5.928884 5.348576 7.579846 38 H 3.676108 5.656110 5.115233 5.628938 3.138568 39 H 4.673294 7.271880 3.372147 7.420732 4.257633 40 H 5.014880 8.509360 2.162193 9.983299 6.292915 41 H 5.752475 9.428400 2.144692 9.837587 5.504525 42 H 1.081204 6.933265 5.138550 8.219836 3.149161 43 H 7.602232 1.080621 9.816620 2.946992 8.460028 44 H 3.135160 8.472858 6.176514 8.523570 1.081474 45 H 8.938737 2.724626 11.328469 2.165072 9.361482 46 H 7.495434 4.041940 8.879631 2.146510 7.179430 47 H 10.709671 5.065161 13.184782 3.407462 10.753442 48 H 9.557839 5.899373 11.170659 3.408667 8.934202 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701878 5.033289 6.817899 6.267544 7.067026 34 H 7.053704 6.561725 8.284133 7.868282 8.649462 35 H 6.246462 4.652242 7.182043 5.841673 7.013061 36 H 7.700588 6.336379 8.755504 7.577694 8.706258 37 H 6.539018 5.499024 7.627075 6.752658 7.724413 38 H 6.922311 5.333490 7.787595 6.409641 7.568120 39 H 8.795615 7.042531 9.686071 8.119182 9.389366 40 H 11.140718 10.255899 12.380696 11.587573 12.590579 41 H 11.208405 9.504662 12.145449 10.585478 11.866434 42 H 9.152780 8.599504 10.284846 9.794093 10.582086 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590794 8.255314 10.319908 9.086051 10.091669 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387717 3.255227 0.000000 34 H 10.014002 2.600324 1.779291 0.000000 35 H 8.253209 3.058780 4.263546 4.742528 0.000000 36 H 9.983783 2.497023 4.715377 4.521864 1.776177 37 H 9.030448 2.473889 4.856452 4.871169 1.774211 38 H 8.739412 4.031682 2.596255 3.461022 3.486424 39 H 10.539908 4.317397 4.524859 4.582936 3.537712 40 H 13.949302 4.492491 6.144176 4.647854 6.435123 41 H 13.012465 5.803934 6.595763 6.117200 5.550286 42 H 11.860637 4.892955 3.583634 2.543196 6.828782 43 H 6.630069 5.142329 4.653332 5.377855 5.923687 44 H 11.080702 6.955248 4.765037 5.186626 7.111200 45 H 4.579365 6.841122 5.852265 7.031730 6.730745 46 H 4.595074 5.569001 4.603945 6.095371 3.760386 47 H 2.674790 8.952424 7.677648 9.100720 8.212680 48 H 2.674674 8.044445 6.794618 8.420407 6.039899 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164091 4.705038 2.406571 0.000000 40 H 4.929343 6.131874 6.047392 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394267 7.166112 4.506690 5.344265 4.655064 43 H 6.816021 5.599294 6.650649 8.332477 9.349274 44 H 7.244548 8.325996 3.662061 4.639136 7.108601 45 H 8.028957 6.785742 7.414479 9.288296 11.167954 46 H 5.482133 4.845348 4.478964 6.044098 9.511426 47 H 9.751567 8.559785 8.797383 10.735302 13.276249 48 H 7.808068 7.139006 6.533371 8.108678 11.938659 41 42 43 44 45 41 H 0.000000 42 H 6.217700 0.000000 43 H 10.473611 7.597076 0.000000 44 H 5.766183 4.166474 9.281419 0.000000 45 H 11.638149 9.138482 2.245586 10.004373 0.000000 46 H 8.497665 8.098915 4.796305 7.573864 4.297090 47 H 13.190348 11.064152 4.696870 11.209091 2.451697 48 H 10.539247 10.243432 6.345035 9.119110 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642933662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2592. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3063 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2592. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3303 548. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 3 cycles NFock= 3 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 0.000000638 -0.000002869 -0.000001905 2 9 0.000000309 -0.000002235 -0.000000709 3 9 -0.000000086 0.000001193 -0.000000226 4 8 -0.000000166 0.000001365 0.000000528 5 7 0.000000169 -0.000001185 0.000002632 6 7 0.000000277 -0.000000099 -0.000001502 7 7 -0.000000237 0.000000169 0.000003583 8 7 -0.000000042 -0.000001027 0.000004616 9 7 -0.000000279 0.000002468 0.000000014 10 6 -0.000000002 0.000000106 0.000000046 11 6 0.000000062 -0.000000388 -0.000001683 12 6 -0.000000008 -0.000001165 0.000001180 13 6 0.000000014 0.000000306 0.000000110 14 6 0.000000020 0.000000986 -0.000002660 15 6 0.000000060 -0.000001040 -0.000001368 16 6 -0.000000050 -0.000000834 -0.000000418 17 6 -0.000000276 0.000001786 0.000000207 18 6 0.000000125 -0.000001153 -0.000000920 19 6 0.000000135 -0.000000518 -0.000000561 20 6 -0.000000349 0.000002063 0.000000275 21 6 0.000000011 -0.000001736 0.000003431 22 6 0.000000346 -0.000002569 -0.000001814 23 6 -0.000000020 0.000000919 -0.000000091 24 6 0.000000072 -0.000000367 -0.000000919 25 6 -0.000000514 0.000000234 0.000004987 26 6 0.000000404 -0.000001119 -0.000001170 27 6 -0.000000159 0.000001274 -0.000000829 28 6 0.000000063 -0.000000422 -0.000001079 29 6 0.000000055 0.000002028 -0.000000382 30 6 -0.000000002 0.000001107 -0.000000360 31 6 -0.000000393 0.000001800 -0.000000159 32 1 0.000000239 -0.000001303 -0.000001963 33 1 0.000000131 -0.000001430 0.000001338 34 1 0.000000218 -0.000002412 0.000000838 35 1 -0.000000072 0.000001961 -0.000002275 36 1 -0.000000031 0.000001452 -0.000002706 37 1 0.000000142 0.000000674 -0.000003801 38 1 -0.000000263 0.000001396 0.000001695 39 1 -0.000000305 0.000002695 0.000000584 40 1 0.000000231 -0.000001455 -0.000000811 41 1 -0.000000379 0.000003226 0.000000490 42 1 0.000000122 -0.000002956 0.000003240 43 1 0.000000409 -0.000003487 -0.000001946 44 1 -0.000000417 0.000000993 0.000005655 45 1 0.000000331 -0.000002389 -0.000001446 46 1 -0.000000244 0.000001889 -0.000000635 47 1 0.000000108 -0.000001123 -0.000000982 48 1 -0.000000395 0.000003187 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000058 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= 3.00D-11 DEPred=-1.92D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.04904255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38185 0.61815 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 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 -0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 -0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 -0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 -0.00000 0.00000 0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 -0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 -0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69905 -0.00000 -0.00000 0.00000 -0.00000 2.69905 A1 1.56380 0.00000 -0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 -0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 -0.00000 0.00000 0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 -0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 0.00000 -0.00000 0.00000 1.90485 A11 1.93170 0.00000 -0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 0.00000 -0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 0.00000 -0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 0.00000 0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A29 2.02990 -0.00000 -0.00000 0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 0.00000 -0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 0.00000 0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98261 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10882 0.00000 -0.00000 0.00000 0.00000 2.10882 A38 2.19147 0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 0.00000 -0.00000 0.00000 0.00000 2.04284 A41 2.15791 -0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 -0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 -0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 -0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 -0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 -0.00000 0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 -0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 -0.00000 0.00000 0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08570 -0.00000 -0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 -0.00000 0.00000 0.00000 2.07247 A66 2.00189 0.00000 0.00000 -0.00000 0.00000 2.00189 A67 2.12298 -0.00000 -0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 -0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 -0.00000 0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 -0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09580 -0.00000 -0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 -0.00000 -0.00000 0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D5 -2.81115 -0.00000 -0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 -0.00000 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-3.14156 D115 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.687650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699224 2.560516 2 9 0 -3.564198 -1.141108 1.726132 3 9 0 -6.997833 -1.095851 -1.446801 4 8 0 -0.865133 0.299073 -1.248635 5 7 0 -2.138661 2.031016 0.744871 6 7 0 1.551825 -1.018691 0.226087 7 7 0 -1.836881 2.740383 -0.362868 8 7 0 -3.519321 3.728131 0.763253 9 7 0 8.662005 0.908852 -1.677648 10 6 0 -1.555347 -0.206467 -0.134785 11 6 0 -0.883259 -1.559385 0.254238 12 6 0 -1.436207 0.798079 1.034061 13 6 0 -3.029948 -0.451162 -0.476840 14 6 0 -0.800269 -2.502933 -0.946753 15 6 0 0.480484 -1.380410 0.864389 16 6 0 -3.962136 -0.902155 0.458152 17 6 0 -3.507679 -0.230966 -1.770221 18 6 0 2.651603 -0.963640 1.052165 19 6 0 -5.296489 -1.126397 0.164202 20 6 0 -4.838475 -0.442008 -2.116397 21 6 0 -3.143218 2.630383 1.400088 22 6 0 2.402605 -1.301842 2.359319 23 6 0 -5.711755 -0.886716 -1.136771 24 6 0 3.948684 -0.565171 0.487659 25 6 0 -2.694730 3.745793 -0.308770 26 6 0 5.110015 -0.509898 1.272874 27 6 0 4.036691 -0.229447 -0.871097 28 6 0 6.322527 -0.131859 0.722067 29 6 0 5.244328 0.150080 -1.433788 30 6 0 6.396678 0.201012 -0.638256 31 6 0 7.645442 0.591240 -1.211218 32 1 0 -1.524021 -2.012516 1.016885 33 1 0 -0.379389 1.029939 1.189468 34 1 0 -1.852689 0.390295 1.955052 35 1 0 -0.145851 -2.084493 -1.712877 36 1 0 -1.791238 -2.664050 -1.378782 37 1 0 -0.399259 -3.470749 -0.634961 38 1 0 -1.068400 1.252674 -1.303761 39 1 0 -2.801788 0.108784 -2.519683 40 1 0 -5.983365 -1.475436 0.925925 41 1 0 -5.196855 -0.267929 -3.124655 42 1 0 -3.555697 2.243223 2.321484 43 1 0 3.085090 -1.341537 3.196206 44 1 0 -2.716476 4.514497 -1.069169 45 1 0 5.073583 -0.764800 2.326758 46 1 0 3.139862 -0.270681 -1.478705 47 1 0 7.214267 -0.092923 1.338391 48 1 0 5.301282 0.407801 -2.486028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430604 0.000000 3 F 8.744711 4.675404 0.000000 4 O 4.595140 4.267119 6.292463 0.000000 5 N 5.055936 3.613502 6.179990 2.931819 0.000000 6 N 2.560020 5.332805 8.712127 3.122978 4.815551 7 N 5.912223 4.734292 6.521275 2.772881 1.349577 8 N 7.136077 4.963733 6.344697 4.780256 2.187867 9 N 9.345860 12.855663 15.789320 9.556267 11.125746 10 C 3.848776 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653942 2.961039 6.377564 2.405376 1.448173 13 C 5.008012 2.369501 4.135282 2.417632 2.906574 14 C 3.918406 4.078992 6.374929 2.818967 5.020913 15 C 1.746932 4.142381 7.832483 3.015994 4.302561 16 C 5.222134 1.350269 3.589125 3.734635 3.465654 17 C 6.248922 3.613314 3.610235 2.745185 3.649172 18 C 2.535307 6.254750 9.968647 4.388115 5.657651 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133964 4.646686 21 C 5.937886 3.808894 6.070226 4.200049 1.340778 22 C 1.710430 6.002457 10.143826 5.124292 5.859819 23 C 7.489976 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636027 11.128791 5.189843 6.622848 25 C 7.053748 5.364569 6.576726 4.013807 2.088021 26 C 4.698073 8.708952 12.423363 6.535659 7.699242 27 C 4.973001 8.083949 11.083447 4.944668 6.771707 28 C 6.072589 9.988696 13.530160 7.465375 8.733283 29 C 6.289888 9.446819 12.305406 6.114082 7.924203 30 C 6.761257 10.325244 13.481414 7.288078 8.838210 31 C 8.185532 11.716872 14.742024 8.515671 10.081067 32 H 2.767223 2.329099 6.072285 3.303053 4.099015 33 H 3.256733 3.891588 7.434561 2.591227 2.072404 34 H 3.393060 2.308000 6.344584 3.353684 2.058709 35 H 4.383491 4.939823 6.928049 2.532642 5.191264 36 H 4.786741 3.886287 5.438061 3.107203 5.164712 37 H 3.830522 4.584628 7.059773 3.847752 5.932863 38 H 5.192036 4.597766 6.379201 0.976581 2.438886 39 H 6.457628 4.491152 4.495443 2.324308 3.846040 40 H 6.933698 2.569917 2.608268 5.837284 5.206701 41 H 8.351586 5.192123 2.596954 4.754446 5.441592 42 H 5.843739 3.436308 6.098991 4.874895 2.130430 43 H 2.445228 6.812806 11.103298 6.168669 6.683617 44 H 7.988094 6.365392 7.067434 4.607546 3.129264 45 H 4.428418 8.666811 12.651815 7.013103 7.895278 46 H 4.905283 7.481513 10.171272 4.051856 6.172917 47 H 6.770907 10.836251 14.517126 8.492531 9.609404 48 H 7.114106 9.936707 12.434194 6.290281 8.272018 6 7 8 9 10 6 N 0.000000 7 N 5.095177 0.000000 8 N 6.966878 2.252643 0.000000 9 N 7.608829 10.738238 12.739350 0.000000 10 C 3.231788 2.969041 4.488288 10.393202 0.000000 11 C 2.494550 4.447271 5.930072 10.046713 1.559945 12 C 3.589124 2.425797 3.605261 10.456554 1.545803 13 C 4.669993 3.409158 4.386777 11.831878 1.533403 14 C 3.018422 5.376601 7.010244 10.085094 2.550135 15 C 1.298477 4.884391 6.488904 8.867917 2.553645 16 C 5.520073 4.296378 4.661408 12.930983 2.574527 17 C 5.495847 3.687970 4.700327 12.223296 2.546930 18 C 1.376571 5.989039 7.757351 6.861708 4.436281 19 C 6.849440 5.215235 5.204194 14.225829 3.864169 20 C 6.830500 4.712965 5.236660 13.574987 3.842030 21 C 6.061143 2.196960 1.323656 12.320691 3.595120 22 C 2.314019 6.459344 7.932041 7.769450 4.804767 23 C 7.391509 5.363714 5.451025 14.495572 4.329254 24 C 2.453372 6.717354 8.618556 5.392281 5.550718 25 C 6.404655 1.322755 1.352588 11.785478 4.116895 26 C 3.743708 7.842152 9.627360 4.830638 6.819137 27 C 2.828653 6.601290 8.684863 4.831126 5.640352 28 C 4.877711 8.717958 10.571811 3.509255 7.924687 29 C 4.213762 7.615777 9.717561 3.509376 6.931820 30 C 5.070243 8.620657 10.617525 2.590961 7.978360 31 C 6.464510 9.759763 11.763952 1.162684 9.297826 32 H 3.327744 4.958997 6.082811 10.933893 2.142228 33 H 2.975664 2.731236 4.161860 9.485875 2.159913 34 H 4.070046 3.300896 3.916529 11.136615 2.193617 35 H 2.788838 5.287866 7.162270 9.302670 2.829140 36 H 4.056955 5.499278 6.959495 11.051029 2.764578 37 H 3.249727 6.381140 7.969546 10.118034 3.498893 38 H 3.790133 1.920709 4.050611 9.743653 1.932024 39 H 5.269194 3.536695 4.938846 11.522486 2.709380 40 H 7.581390 6.052061 5.759782 15.064869 4.726809 41 H 7.572040 5.288367 5.822237 13.983799 4.712078 42 H 6.412297 3.226026 2.152757 12.924621 4.004452 43 H 3.358086 7.318120 8.674045 7.740845 5.823877 44 H 7.107197 2.102387 2.149581 11.951601 4.950636 45 H 4.108535 8.202128 9.821863 5.631443 7.093211 46 H 2.446977 5.922801 8.084652 5.650216 4.884182 47 H 5.844443 9.635621 11.407943 3.492276 8.893215 48 H 4.842403 7.803981 9.969226 3.492706 7.274547 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812302 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451311 5.905972 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831673 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896380 2.530849 3.609931 6.111301 5.431819 22 C 3.910831 4.571920 6.187090 4.757219 2.436296 23 C 5.069691 5.082456 2.795945 5.174066 6.526271 24 C 4.938686 5.581582 7.045890 5.325882 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142983 26 C 6.169148 6.679885 8.326100 6.620453 4.728341 27 C 5.219293 5.885410 7.081100 5.345151 4.121072 28 C 7.360710 7.820491 9.434411 7.690330 5.975667 29 C 6.581719 7.151205 8.351101 6.619127 5.506199 30 C 7.542747 8.031639 9.450537 7.694318 6.305568 31 C 8.916922 9.357372 10.751273 8.998549 7.715709 32 H 1.094319 2.812019 2.633792 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125482 35 H 2.165422 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691612 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782054 3.746071 39 H 3.762736 3.868984 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605992 6.464840 41 H 5.629555 5.707343 3.426366 5.391518 7.027252 42 H 5.086773 2.870215 3.920043 6.387468 5.616458 43 H 4.944738 5.449308 7.188722 5.797324 3.496120 44 H 6.481060 4.458074 5.010678 7.275380 6.979193 45 H 6.356939 6.818433 8.580545 6.945439 4.859430 46 H 4.566110 5.328851 6.253228 4.559666 3.714011 47 H 8.300351 8.701564 10.409963 8.675415 6.872127 48 H 7.044674 7.611643 8.613016 6.933301 6.137025 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640646 6.814648 0.000000 19 C 1.384626 2.782738 7.999196 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286141 6.827738 4.503041 4.967811 22 C 6.654631 7.289125 1.372965 8.007832 8.555968 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918049 7.797889 1.469647 9.267838 9.165721 25 C 4.878310 4.314086 7.253563 5.543563 5.039924 26 C 9.117103 9.143462 2.509659 10.483537 10.510196 27 C 8.136379 7.597759 2.481218 9.433165 8.964626 28 C 10.316845 10.141709 3.778426 11.674838 11.520461 29 C 9.457569 8.766756 3.760659 10.737401 10.123213 30 C 10.474928 9.978188 4.270776 11.795597 11.350200 31 C 11.821713 11.197349 5.699034 13.127667 12.559265 32 H 2.736693 3.857044 4.305487 3.967845 4.823853 33 H 4.135685 4.487298 3.630443 5.466153 5.742719 34 H 2.891523 4.123424 4.789258 4.167405 5.117064 35 H 4.547012 3.839367 4.089928 5.565109 4.988116 36 H 3.345355 3.003214 5.342259 4.126979 3.842811 37 H 4.526219 4.631121 4.294153 5.487942 5.574456 38 H 4.015138 2.892898 4.929589 5.068691 4.212575 39 H 3.352001 1.084161 6.606638 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917854 3.400511 1.084124 42 H 3.678397 4.781838 7.101106 4.363320 5.343292 43 H 7.573203 8.328468 2.219827 8.915728 9.582056 44 H 5.764070 4.861779 7.957784 6.324346 5.492405 45 H 9.227935 9.524090 2.744106 10.599330 10.867139 46 H 7.388407 6.654049 2.669062 8.637327 8.005615 47 H 11.240181 11.164348 4.653814 12.608164 12.542967 48 H 9.807910 8.861049 4.628224 11.031329 10.182017 21 22 23 24 25 21 C 0.000000 22 C 6.865761 0.000000 23 C 5.040141 8.845215 0.000000 24 C 7.831933 2.536958 9.801340 0.000000 25 C 2.089372 7.653766 5.590006 7.959501 0.000000 26 C 8.831388 3.022848 11.093201 1.402964 9.029205 27 C 8.055309 3.775693 9.774190 1.402382 7.837778 28 C 9.883826 4.406273 12.200370 2.424425 9.869636 29 C 9.194221 4.956927 11.009039 2.425332 8.787688 30 C 10.053174 5.215041 12.167408 2.801321 9.763592 31 C 11.285931 6.619655 13.438922 4.229597 10.848262 32 H 4.932054 4.210175 4.841775 5.685542 6.023790 33 H 3.200709 3.813822 6.125283 4.665740 3.870579 34 H 2.644134 4.597204 5.107106 6.059875 4.134403 35 H 6.395687 4.867232 5.722400 4.890390 6.516175 36 H 6.130334 5.780773 4.311373 6.390274 6.561045 37 H 6.992463 4.638999 5.928883 5.348577 7.579846 38 H 3.676106 5.656110 5.115235 5.628932 3.138567 39 H 4.673290 7.271880 3.372147 7.420728 4.257632 40 H 5.014879 8.509362 2.162193 9.983299 6.292918 41 H 5.752472 9.428400 2.144692 9.837583 5.504525 42 H 1.081204 6.933273 5.138545 8.219837 3.149161 43 H 7.602238 1.080621 9.816621 2.946992 8.460030 44 H 3.135160 8.472858 6.176518 8.523562 1.081474 45 H 8.938781 2.724628 11.328479 2.165072 9.361525 46 H 7.495380 4.041939 8.879614 2.146510 7.179365 47 H 10.709702 5.065163 13.184787 3.407462 10.753469 48 H 9.557790 5.899373 11.170643 3.408667 8.934140 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806895 6.137208 8.074162 7.516194 8.389080 33 H 5.701895 5.033263 6.817911 6.267521 7.067020 34 H 7.053720 6.561706 8.284144 7.868265 8.649458 35 H 6.246454 4.652251 7.182036 5.841681 7.013061 36 H 7.700581 6.336387 8.755498 7.577701 8.706258 37 H 6.539005 5.499041 7.627065 6.752674 7.724416 38 H 6.922320 5.333463 7.787599 6.409614 7.568109 39 H 8.795618 7.042516 9.686071 8.119167 9.389359 40 H 11.140723 10.255891 12.380699 11.587564 12.590576 41 H 11.208407 9.504650 12.145449 10.585465 11.866427 42 H 9.152804 8.599478 10.284865 9.794067 10.582081 43 H 2.913958 4.322643 4.250374 5.322036 5.296147 44 H 9.590813 8.255271 10.319919 9.086006 10.091651 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387709 3.255226 0.000000 34 H 10.013997 2.600323 1.779291 0.000000 35 H 8.253209 3.058780 4.263546 4.742528 0.000000 36 H 9.983783 2.497023 4.715377 4.521864 1.776177 37 H 9.030451 2.473889 4.856452 4.871169 1.774211 38 H 8.739399 4.031682 2.596255 3.461022 3.486424 39 H 10.539899 4.317398 4.524859 4.582936 3.537712 40 H 13.949298 4.492491 6.144176 4.647853 6.435122 41 H 13.012456 5.803934 6.595764 6.117200 5.550285 42 H 11.860630 4.892954 3.583636 2.543197 6.828780 43 H 6.630070 5.142330 4.653333 5.377859 5.923686 44 H 11.080681 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841121 5.852300 7.031760 6.730730 46 H 4.595074 5.569001 4.603900 6.095338 3.760407 47 H 2.674790 8.952423 7.677670 9.100740 8.212669 48 H 2.674674 8.044445 6.794582 8.420380 6.039913 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983573 4.817236 0.000000 39 H 3.164092 4.705038 2.406572 0.000000 40 H 4.929341 6.131873 6.047393 4.950192 0.000000 41 H 4.515273 6.282798 4.761515 2.498849 4.299288 42 H 6.394264 7.166110 4.506688 5.344260 4.655060 43 H 6.816021 5.599293 6.650648 8.332477 9.349277 44 H 7.244548 8.325995 3.662060 4.639136 7.108605 45 H 8.028945 6.785717 7.414501 9.288306 11.167965 46 H 5.482149 4.845382 4.478915 6.044075 9.511412 47 H 9.751557 8.559767 8.797396 10.735306 13.276255 48 H 7.808079 7.139032 6.533331 8.108655 11.938645 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473611 7.597084 0.000000 44 H 5.766186 4.166474 9.281419 0.000000 45 H 11.638156 9.138528 2.245589 10.004416 0.000000 46 H 8.497647 8.098868 4.796304 7.573794 4.297090 47 H 13.190351 11.064184 4.696873 11.209119 2.451697 48 H 10.539228 10.243389 6.345035 9.119040 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760682 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2645292226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3515 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3472 3049. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000344 -0.000002924 -0.000001933 2 9 0.000000295 -0.000002235 -0.000000723 3 9 -0.000000140 0.000001180 -0.000000233 4 8 -0.000000244 0.000001351 0.000000581 5 7 -0.000000111 -0.000000914 0.000002722 6 7 -0.000000026 -0.000000236 -0.000001136 7 7 -0.000000171 0.000000278 0.000003423 8 7 -0.000000172 -0.000001183 0.000004921 9 7 -0.000000256 0.000002468 -0.000000004 10 6 0.000000009 -0.000000012 0.000000083 11 6 0.000000151 -0.000000376 -0.000001505 12 6 0.000000101 -0.000001335 0.000001227 13 6 -0.000000042 0.000000359 -0.000000045 14 6 0.000000041 0.000001013 -0.000002642 15 6 0.000000268 -0.000000954 -0.000001624 16 6 0.000000179 -0.000000776 -0.000000438 17 6 -0.000000184 0.000001772 0.000000359 18 6 0.000000244 -0.000000999 -0.000001523 19 6 0.000000084 -0.000000567 -0.000000453 20 6 -0.000000215 0.000002111 0.000000222 21 6 -0.000000020 -0.000001848 0.000003633 22 6 0.000000386 -0.000002594 -0.000001683 23 6 -0.000000128 0.000000922 -0.000000181 24 6 0.000000103 -0.000000311 -0.000001124 25 6 -0.000000226 0.000000127 0.000004728 26 6 0.000000118 -0.000001150 -0.000001160 27 6 -0.000000073 0.000001224 -0.000000671 28 6 0.000000131 -0.000000438 -0.000000841 29 6 -0.000000261 0.000001931 -0.000000398 30 6 -0.000000113 0.000001137 -0.000000563 31 6 -0.000000216 0.000001846 -0.000000201 32 1 0.000000268 -0.000001282 -0.000002020 33 1 0.000000051 -0.000001392 0.000001335 34 1 0.000000231 -0.000002364 0.000000789 35 1 -0.000000104 0.000001925 -0.000002256 36 1 -0.000000002 0.000001442 -0.000002708 37 1 0.000000133 0.000000688 -0.000003829 38 1 -0.000000250 0.000001420 0.000001661 39 1 -0.000000356 0.000002685 0.000000607 40 1 0.000000207 -0.000001472 -0.000000791 41 1 -0.000000403 0.000003230 0.000000482 42 1 0.000000178 -0.000002891 0.000003099 43 1 0.000000534 -0.000003490 -0.000001788 44 1 -0.000000432 0.000001037 0.000005632 45 1 0.000000365 -0.000002344 -0.000001410 46 1 -0.000000130 0.000001866 -0.000000579 47 1 0.000000198 -0.000001075 -0.000000931 48 1 -0.000000343 0.000003150 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001528 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 0.000000032 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= 0.00D+00 DEPred=-1.69D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.73652552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57040 0.42960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 0.00000 -0.00000 3.30122 R2 3.23224 0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 0.00000 2.55164 R4 2.53100 0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 -0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 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D115 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14127 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D123 3.14127 0.00000 -0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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=-5.458612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699227 2.560512 2 9 0 -3.564197 -1.141110 1.726131 3 9 0 -6.997834 -1.095849 -1.446799 4 8 0 -0.865135 0.299076 -1.248636 5 7 0 -2.138661 2.031015 0.744873 6 7 0 1.551825 -1.018690 0.226084 7 7 0 -1.836884 2.740383 -0.362865 8 7 0 -3.519321 3.728131 0.763260 9 7 0 8.662008 0.908848 -1.677645 10 6 0 -1.555348 -0.206466 -0.134786 11 6 0 -0.883259 -1.559385 0.254235 12 6 0 -1.436207 0.798079 1.034061 13 6 0 -3.029948 -0.451161 -0.476840 14 6 0 -0.800269 -2.502930 -0.946758 15 6 0 0.480484 -1.380410 0.864386 16 6 0 -3.962136 -0.902155 0.458152 17 6 0 -3.507681 -0.230964 -1.770221 18 6 0 2.651603 -0.963640 1.052162 19 6 0 -5.296489 -1.126397 0.164202 20 6 0 -4.838477 -0.442006 -2.116396 21 6 0 -3.143217 2.630382 1.400094 22 6 0 2.402605 -1.301844 2.359316 23 6 0 -5.711756 -0.886715 -1.136770 24 6 0 3.948685 -0.565171 0.487658 25 6 0 -2.694732 3.745793 -0.308764 26 6 0 5.110012 -0.509882 1.272878 27 6 0 4.036696 -0.229463 -0.871102 28 6 0 6.322524 -0.131844 0.722072 29 6 0 5.244334 0.150063 -1.433791 30 6 0 6.396680 0.201010 -0.638255 31 6 0 7.645445 0.591237 -1.211216 32 1 0 -1.524021 -2.012517 1.016881 33 1 0 -0.379388 1.029938 1.189468 34 1 0 -1.852687 0.390293 1.955052 35 1 0 -0.145851 -2.084489 -1.712881 36 1 0 -1.791238 -2.664047 -1.378787 37 1 0 -0.399259 -3.470747 -0.634967 38 1 0 -1.068402 1.252676 -1.303761 39 1 0 -2.801790 0.108787 -2.519683 40 1 0 -5.983364 -1.475437 0.925926 41 1 0 -5.196857 -0.267925 -3.124654 42 1 0 -3.555693 2.243221 2.321491 43 1 0 3.085090 -1.341541 3.196203 44 1 0 -2.716481 4.514499 -1.069162 45 1 0 5.073576 -0.764769 2.326766 46 1 0 3.139871 -0.270709 -1.478714 47 1 0 7.214261 -0.092896 1.338400 48 1 0 5.301292 0.407771 -2.486035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744710 4.675404 0.000000 4 O 4.595141 4.267119 6.292462 0.000000 5 N 5.055935 3.613502 6.179989 2.931819 0.000000 6 N 2.560020 5.332805 8.712127 3.122980 4.815551 7 N 5.912224 4.734290 6.521273 2.772881 1.349577 8 N 7.136076 4.963732 6.344699 4.780257 2.187867 9 N 9.345860 12.855664 15.789324 9.556272 11.125750 10 C 3.848776 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653941 2.961039 6.377564 2.405376 1.448173 13 C 5.008011 2.369501 4.135282 2.417631 2.906574 14 C 3.918406 4.078993 6.374930 2.818967 5.020913 15 C 1.746932 4.142380 7.832483 3.015995 4.302561 16 C 5.222132 1.350269 3.589125 3.734635 3.465654 17 C 6.248921 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254750 9.968647 4.388117 5.657651 19 C 6.530301 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133963 4.646687 21 C 5.937885 3.808894 6.070228 4.200049 1.340778 22 C 1.710430 6.002456 10.143825 5.124293 5.859818 23 C 7.489975 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636027 11.128792 5.189846 6.622848 25 C 7.053748 5.364568 6.576725 4.013807 2.088021 26 C 4.698073 8.708948 12.423362 6.535658 7.699234 27 C 4.973002 8.083953 11.083452 4.944677 6.771719 28 C 6.072589 9.988693 13.530160 7.465375 8.733277 29 C 6.289888 9.446823 12.305411 6.114090 7.924215 30 C 6.761257 10.325245 13.481416 7.288082 8.838213 31 C 8.185532 11.716873 14.742028 8.515676 10.081071 32 H 2.767223 2.329099 6.072284 3.303053 4.099015 33 H 3.256733 3.891588 7.434561 2.591227 2.072404 34 H 3.393058 2.308000 6.344584 3.353684 2.058709 35 H 4.383491 4.939824 6.928050 2.532642 5.191264 36 H 4.786741 3.886289 5.438061 3.107202 5.164712 37 H 3.830523 4.584629 7.059773 3.847752 5.932863 38 H 5.192037 4.597766 6.379200 0.976581 2.438887 39 H 6.457628 4.491152 4.495443 2.324308 3.846041 40 H 6.933697 2.569917 2.608268 5.837284 5.206700 41 H 8.351585 5.192123 2.596954 4.754445 5.441593 42 H 5.843736 3.436309 6.098994 4.874896 2.130430 43 H 2.445228 6.812804 11.103296 6.168670 6.683616 44 H 7.988094 6.365390 7.067432 4.607546 3.129264 45 H 4.428418 8.666805 12.651812 7.013098 7.895262 46 H 4.905284 7.481520 10.171280 4.051871 6.172939 47 H 6.770906 10.836247 14.517124 8.492528 9.609393 48 H 7.114107 9.936713 12.434202 6.290293 8.272037 6 7 8 9 10 6 N 0.000000 7 N 5.095178 0.000000 8 N 6.966879 2.252643 0.000000 9 N 7.608830 10.738245 12.739355 0.000000 10 C 3.231789 2.969041 4.488289 10.393205 0.000000 11 C 2.494550 4.447271 5.930072 10.046714 1.559945 12 C 3.589124 2.425797 3.605261 10.456556 1.545803 13 C 4.669994 3.409156 4.386777 11.831881 1.533403 14 C 3.018422 5.376601 7.010245 10.085094 2.550135 15 C 1.298477 4.884392 6.488903 8.867917 2.553645 16 C 5.520073 4.296377 4.661408 12.930985 2.574527 17 C 5.495848 3.687969 4.700329 12.223300 2.546930 18 C 1.376571 5.989040 7.757351 6.861708 4.436281 19 C 6.849441 5.215233 5.204194 14.225831 3.864169 20 C 6.830500 4.712964 5.236662 13.574992 3.842030 21 C 6.061142 2.196960 1.323656 12.320694 3.595120 22 C 2.314018 6.459345 7.932039 7.769450 4.804767 23 C 7.391509 5.363712 5.451027 14.495575 4.329254 24 C 2.453372 6.717357 8.618556 5.392281 5.550719 25 C 6.404656 1.322755 1.352588 11.785485 4.116895 26 C 3.743709 7.842145 9.627349 4.830637 6.819135 27 C 2.828653 6.601305 8.684877 4.831126 5.640359 28 C 4.877711 8.717953 10.571803 3.509254 7.924685 29 C 4.213762 7.615792 9.717575 3.509375 6.931826 30 C 5.070244 8.620663 10.617528 2.590961 7.978362 31 C 6.464511 9.759769 11.763957 1.162684 9.297829 32 H 3.327744 4.958996 6.082811 10.933894 2.142228 33 H 2.975663 2.731236 4.161860 9.485877 2.159913 34 H 4.070045 3.300896 3.916529 11.136616 2.193617 35 H 2.788838 5.287866 7.162271 9.302671 2.829140 36 H 4.056955 5.499277 6.959496 11.051030 2.764578 37 H 3.249727 6.381140 7.969547 10.118034 3.498893 38 H 3.790135 1.920709 4.050612 9.743659 1.932024 39 H 5.269195 3.536695 4.938848 11.522492 2.709380 40 H 7.581390 6.052059 5.759782 15.064871 4.726809 41 H 7.572041 5.288366 5.822239 13.983804 4.712078 42 H 6.412296 3.226026 2.152757 12.924622 4.004453 43 H 3.358086 7.318121 8.674044 7.740844 5.823877 44 H 7.107199 2.102387 2.149581 11.951610 4.950636 45 H 4.108536 8.202113 9.821842 5.631443 7.093206 46 H 2.446978 5.922827 8.084677 5.650215 4.884193 47 H 5.844444 9.635611 11.407928 3.492276 8.893212 48 H 4.842404 7.804004 9.969249 3.492705 7.274556 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066276 0.000000 15 C 1.504697 2.906598 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812303 4.486717 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451311 5.905972 4.275572 2.218719 19 C 4.435333 4.400232 2.450324 4.831674 5.824792 20 C 4.744699 4.799857 2.441106 4.682156 6.169036 21 C 4.896381 2.530849 3.609933 6.111302 5.431818 22 C 3.910831 4.571920 6.187089 4.757219 2.436296 23 C 5.069691 5.082456 2.795945 5.174067 6.526270 24 C 4.938687 5.581582 7.045891 5.325882 3.582590 25 C 5.634121 3.475066 4.213674 6.560684 6.142984 26 C 6.169148 6.679878 8.326098 6.620456 4.728341 27 C 5.219295 5.885419 7.081106 5.345148 4.121073 28 C 7.360710 7.820486 9.434410 7.690333 5.975667 29 C 6.581721 7.151213 8.351107 6.619124 5.506200 30 C 7.542748 8.031641 9.450540 7.694319 6.305568 31 C 8.916923 9.357375 10.751276 8.998550 7.715710 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149911 2.579698 34 H 2.762936 1.089940 2.829857 4.230701 3.125482 35 H 2.165421 4.185679 3.537453 1.091009 2.744144 36 H 2.170591 4.234879 2.691613 1.092990 3.440969 37 H 2.162925 4.699339 4.007921 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782053 3.746072 39 H 3.762736 3.868984 2.130447 3.647088 4.943982 40 H 5.144831 5.084998 3.426304 5.605993 6.464840 41 H 5.629554 5.707343 3.426366 5.391518 7.027251 42 H 5.086773 2.870215 3.920045 6.387469 5.616457 43 H 4.944738 5.449308 7.188722 5.797324 3.496120 44 H 6.481060 4.458074 5.010677 7.275380 6.979194 45 H 6.356940 6.818420 8.580540 6.945445 4.859430 46 H 4.566111 5.328868 6.253238 4.559659 3.714012 47 H 8.300352 8.701555 10.409961 8.675420 6.872127 48 H 7.044675 7.611656 8.613024 6.933296 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640645 6.814649 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746558 4.286143 6.827737 4.503043 4.967813 22 C 6.654630 7.289124 1.372965 8.007830 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918050 7.797890 1.469648 9.267839 9.165722 25 C 4.878309 4.314086 7.253564 5.543561 5.039924 26 C 9.117100 9.143460 2.509659 10.483535 10.510195 27 C 8.136384 7.597765 2.481219 9.433170 8.964632 28 C 10.316844 10.141709 3.778426 11.674837 11.520461 29 C 9.457574 8.766763 3.760659 10.737406 10.123219 30 C 10.474930 9.978192 4.270776 11.795599 11.350203 31 C 11.821715 11.197353 5.699034 13.127669 12.559269 32 H 2.736693 3.857043 4.305487 3.967844 4.823852 33 H 4.135685 4.487298 3.630443 5.466153 5.742719 34 H 2.891523 4.123424 4.789256 4.167405 5.117064 35 H 4.547013 3.839368 4.089928 5.565111 4.988117 36 H 3.345356 3.003214 5.342259 4.126981 3.842811 37 H 4.526220 4.631121 4.294153 5.487942 5.574456 38 H 4.015138 2.892897 4.929591 5.068691 4.212574 39 H 3.352001 1.084161 6.606639 3.866839 2.148047 40 H 2.152401 3.866126 8.651042 1.083443 3.410934 41 H 3.842302 2.165449 8.917855 3.400511 1.084124 42 H 3.678399 4.781841 7.101104 4.363323 5.343296 43 H 7.573201 8.328468 2.219827 8.915727 9.582055 44 H 5.764068 4.861779 7.957785 6.324344 5.492404 45 H 9.227929 9.524086 2.744106 10.599325 10.867136 46 H 7.388415 6.654058 2.669062 8.637334 8.005623 47 H 11.240178 11.164346 4.653813 12.608162 12.542965 48 H 9.807917 8.861059 4.628224 11.031336 10.182026 21 22 23 24 25 21 C 0.000000 22 C 6.865759 0.000000 23 C 5.040143 8.845214 0.000000 24 C 7.831933 2.536958 9.801341 0.000000 25 C 2.089372 7.653766 5.590006 7.959503 0.000000 26 C 8.831378 3.022847 11.093199 1.402964 9.029197 27 C 8.055321 3.775693 9.774195 1.402382 7.837794 28 C 9.883818 4.406273 12.200370 2.424425 9.869630 29 C 9.194232 4.956927 11.009044 2.425332 8.787704 30 C 10.053176 5.215040 12.167411 2.801321 9.763597 31 C 11.285933 6.619655 13.438925 4.229597 10.848268 32 H 4.932054 4.210175 4.841774 5.685542 6.023790 33 H 3.200708 3.813822 6.125283 4.665740 3.870579 34 H 2.644134 4.597202 5.107106 6.059874 4.134403 35 H 6.395688 4.867232 5.722401 4.890391 6.516175 36 H 6.130335 5.780773 4.311374 6.390275 6.561045 37 H 6.992464 4.638999 5.928883 5.348577 7.579846 38 H 3.676107 5.656111 5.115234 5.628935 3.138567 39 H 4.673293 7.271880 3.372147 7.420730 4.257633 40 H 5.014880 8.509360 2.162193 9.983299 6.292917 41 H 5.752474 9.428400 2.144692 9.837585 5.504526 42 H 1.081204 6.933269 5.138548 8.219835 3.149161 43 H 7.602236 1.080621 9.816620 2.946992 8.460030 44 H 3.135160 8.472859 6.176516 8.523565 1.081474 45 H 8.938762 2.724628 11.328475 2.165072 9.361507 46 H 7.495402 4.041940 8.879622 2.146510 7.179392 47 H 10.709688 5.065162 13.184785 3.407462 10.753457 48 H 9.557810 5.899373 11.170651 3.408667 8.934165 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701887 5.033273 6.817905 6.267530 7.067022 34 H 7.053712 6.561713 8.284138 7.868271 8.649459 35 H 6.246458 4.652248 7.182039 5.841679 7.013062 36 H 7.700585 6.336384 8.755501 7.577699 8.706259 37 H 6.539011 5.499035 7.627070 6.752669 7.724416 38 H 6.922317 5.333475 7.787598 6.409626 7.568114 39 H 8.795617 7.042523 9.686072 8.119174 9.389363 40 H 11.140721 10.255894 12.380698 11.587568 12.590577 41 H 11.208406 9.504656 12.145450 10.585472 11.866431 42 H 9.152792 8.599488 10.284855 9.794077 10.582082 43 H 2.913957 4.322643 4.250373 5.322036 5.296147 44 H 9.590805 8.255289 10.319914 9.086024 10.091658 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387711 3.255227 0.000000 34 H 10.013998 2.600324 1.779291 0.000000 35 H 8.253210 3.058780 4.263546 4.742528 0.000000 36 H 9.983784 2.497023 4.715377 4.521864 1.776177 37 H 9.030451 2.473889 4.856452 4.871169 1.774211 38 H 8.739405 4.031682 2.596255 3.461022 3.486424 39 H 10.539904 4.317397 4.524859 4.582936 3.537712 40 H 13.949300 4.492491 6.144176 4.647854 6.435123 41 H 13.012460 5.803933 6.595763 6.117200 5.550286 42 H 11.860631 4.892955 3.583635 2.543196 6.828781 43 H 6.630069 5.142330 4.653334 5.377857 5.923686 44 H 11.080689 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841122 5.852285 7.031746 6.730737 46 H 4.595074 5.569001 4.603918 6.095351 3.760399 47 H 2.674790 8.952424 7.677659 9.100730 8.212674 48 H 2.674673 8.044445 6.794596 8.420391 6.039908 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983572 4.817236 0.000000 39 H 3.164091 4.705037 2.406571 0.000000 40 H 4.929343 6.131874 6.047393 4.950192 0.000000 41 H 4.515273 6.282798 4.761514 2.498849 4.299288 42 H 6.394266 7.166111 4.506689 5.344263 4.655062 43 H 6.816021 5.599292 6.650650 8.332477 9.349275 44 H 7.244547 8.325995 3.662060 4.639136 7.108603 45 H 8.028951 6.785728 7.414493 9.288302 11.167960 46 H 5.482143 4.845368 4.478936 6.044086 9.511418 47 H 9.751561 8.559775 8.797391 10.735305 13.276252 48 H 7.808075 7.139022 6.533348 8.108666 11.938652 41 42 43 44 45 41 H 0.000000 42 H 6.217698 0.000000 43 H 10.473611 7.597081 0.000000 44 H 5.766185 4.166474 9.281420 0.000000 45 H 11.638153 9.138507 2.245588 10.004398 0.000000 46 H 8.497656 8.098887 4.796304 7.573823 4.297090 47 H 13.190350 11.064169 4.696872 11.209107 2.451696 48 H 10.539237 10.243406 6.345035 9.119069 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760683 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643996772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2297 1780. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 759. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000415 -0.000002912 -0.000001940 2 9 0.000000297 -0.000002230 -0.000000726 3 9 -0.000000135 0.000001187 -0.000000230 4 8 -0.000000177 0.000001344 0.000000579 5 7 -0.000000072 -0.000000987 0.000002736 6 7 0.000000092 -0.000000191 -0.000001244 7 7 -0.000000224 0.000000304 0.000003491 8 7 -0.000000147 -0.000001146 0.000004868 9 7 -0.000000330 0.000002440 0.000000032 10 6 -0.000000014 0.000000024 0.000000076 11 6 0.000000137 -0.000000362 -0.000001556 12 6 0.000000101 -0.000001316 0.000001211 13 6 -0.000000041 0.000000330 -0.000000031 14 6 0.000000035 0.000001020 -0.000002658 15 6 0.000000215 -0.000000971 -0.000001555 16 6 0.000000135 -0.000000796 -0.000000410 17 6 -0.000000215 0.000001786 0.000000316 18 6 0.000000211 -0.000001047 -0.000001413 19 6 0.000000078 -0.000000556 -0.000000477 20 6 -0.000000242 0.000002098 0.000000233 21 6 0.000000007 -0.000001861 0.000003565 22 6 0.000000400 -0.000002563 -0.000001688 23 6 -0.000000100 0.000000911 -0.000000166 24 6 0.000000102 -0.000000319 -0.000001081 25 6 -0.000000259 0.000000167 0.000004713 26 6 0.000000127 -0.000001173 -0.000001146 27 6 -0.000000120 0.000001223 -0.000000617 28 6 0.000000087 -0.000000477 -0.000000740 29 6 -0.000000349 0.000001945 -0.000000470 30 6 -0.000000180 0.000001100 -0.000000483 31 6 0.000000047 0.000001938 -0.000000332 32 1 0.000000262 -0.000001282 -0.000001999 33 1 0.000000083 -0.000001410 0.000001343 34 1 0.000000231 -0.000002381 0.000000794 35 1 -0.000000099 0.000001928 -0.000002260 36 1 -0.000000011 0.000001443 -0.000002712 37 1 0.000000135 0.000000683 -0.000003821 38 1 -0.000000256 0.000001408 0.000001690 39 1 -0.000000351 0.000002687 0.000000608 40 1 0.000000211 -0.000001471 -0.000000793 41 1 -0.000000399 0.000003229 0.000000484 42 1 0.000000163 -0.000002905 0.000003128 43 1 0.000000521 -0.000003486 -0.000001816 44 1 -0.000000435 0.000001039 0.000005637 45 1 0.000000357 -0.000002366 -0.000001449 46 1 -0.000000165 0.000001886 -0.000000617 47 1 0.000000216 -0.000001095 -0.000000939 48 1 -0.000000342 0.000003183 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001529 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 0.000000023 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -8.64D-12 DEPred=-5.46D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.32579703D-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: 0.77309 0.22691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 -0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 -0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 -0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 -0.00000 -0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 -0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 0.00000 -0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 0.00000 2.27369 A6 1.95554 0.00000 -0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 -0.00000 -0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 -0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 -0.00000 -0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 0.00000 -0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 -0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 -0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 -0.00000 0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 -0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 -0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 -0.00000 0.00000 0.00000 1.91999 A33 1.89949 -0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 -0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A36 1.98260 0.00000 -0.00000 0.00000 0.00000 1.98260 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19147 -0.00000 -0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 -0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 -0.00000 0.00000 -0.00000 2.13397 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 0.00000 0.00000 -0.00000 0.00000 2.00049 A46 2.07768 -0.00000 -0.00000 0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 -0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 -0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09876 A77 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A78 2.09010 -0.00000 -0.00000 -0.00000 -0.00000 2.09010 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A80 2.09310 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09579 0.00000 -0.00000 0.00000 0.00000 2.09580 A84 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 -0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 -0.00000 -0.00000 0.00000 0.00000 3.12444 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 -0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39008 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 -0.00000 -0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 -0.00000 -0.00000 -0.00000 -0.98433 D11 1.10212 -0.00000 -0.00000 -0.00000 -0.00000 1.10211 D12 -3.12184 -0.00000 -0.00000 -0.00000 -0.00000 -3.12184 D13 2.11272 -0.00000 -0.00000 -0.00000 -0.00000 2.11272 D14 -2.08401 -0.00000 -0.00000 -0.00000 -0.00000 -2.08402 D15 -0.02478 -0.00000 -0.00000 -0.00000 -0.00000 -0.02478 D16 -0.00519 0.00000 -0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 0.00000 0.00000 0.00000 0.04303 D20 -0.00817 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 0.00000 0.00000 -0.00000 0.00000 -3.12416 D22 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D23 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D24 0.00519 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 0.00000 -0.00000 0.00000 0.00000 -3.13978 D88 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D89 -3.12417 0.00000 0.00000 0.00000 0.00001 -3.12417 D90 0.01760 0.00000 0.00000 0.00000 0.00001 0.01761 D91 0.01581 0.00000 0.00000 0.00000 0.00001 0.01581 D92 -3.12560 0.00000 0.00000 0.00000 0.00001 -3.12560 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 -0.00000 -0.00000 -0.00000 -0.00000 -3.14005 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D103 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D104 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D106 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D107 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D109 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.14025 -0.00000 -0.00000 -0.00000 -0.00000 3.14025 D112 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00073 D113 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.655739D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699213 2.560517 2 9 0 -3.564199 -1.141115 1.726128 3 9 0 -6.997830 -1.095855 -1.446809 4 8 0 -0.865133 0.299081 -1.248630 5 7 0 -2.138668 2.031016 0.744878 6 7 0 1.551827 -1.018689 0.226085 7 7 0 -1.836887 2.740387 -0.362858 8 7 0 -3.519333 3.728127 0.763262 9 7 0 8.662012 0.908832 -1.677653 10 6 0 -1.555348 -0.206464 -0.134783 11 6 0 -0.883258 -1.559381 0.254238 12 6 0 -1.436212 0.798080 1.034066 13 6 0 -3.029947 -0.451160 -0.476840 14 6 0 -0.800266 -2.502926 -0.946755 15 6 0 0.480486 -1.380405 0.864388 16 6 0 -3.962136 -0.902159 0.458149 17 6 0 -3.507678 -0.230961 -1.770222 18 6 0 2.651604 -0.963635 1.052163 19 6 0 -5.296488 -1.126402 0.164196 20 6 0 -4.838473 -0.442005 -2.116399 21 6 0 -3.143228 2.630378 1.400095 22 6 0 2.402605 -1.301832 2.359319 23 6 0 -5.711753 -0.886718 -1.136777 24 6 0 3.948686 -0.565170 0.487657 25 6 0 -2.694739 3.745794 -0.308759 26 6 0 5.110015 -0.509885 1.272875 27 6 0 4.036697 -0.229463 -0.871103 28 6 0 6.322527 -0.131851 0.722067 29 6 0 5.244336 0.150058 -1.433794 30 6 0 6.396683 0.201003 -0.638260 31 6 0 7.645449 0.591224 -1.211223 32 1 0 -1.524018 -2.012515 1.016884 33 1 0 -0.379394 1.029942 1.189475 34 1 0 -1.852693 0.390293 1.955056 35 1 0 -0.145849 -2.084484 -1.712879 36 1 0 -1.791235 -2.664045 -1.378784 37 1 0 -0.399254 -3.470743 -0.634965 38 1 0 -1.068402 1.252681 -1.303755 39 1 0 -2.801787 0.108793 -2.519682 40 1 0 -5.983364 -1.475446 0.925918 41 1 0 -5.196851 -0.267923 -3.124658 42 1 0 -3.555707 2.243214 2.321489 43 1 0 3.085091 -1.341525 3.196207 44 1 0 -2.716486 4.514501 -1.069156 45 1 0 5.073579 -0.764772 2.326763 46 1 0 3.139871 -0.270707 -1.478714 47 1 0 7.214266 -0.092905 1.338395 48 1 0 5.301293 0.407765 -2.486038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430603 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595136 4.267119 6.292463 0.000000 5 N 5.055929 3.613503 6.179989 2.931819 0.000000 6 N 2.560020 5.332807 8.712127 3.122979 4.815557 7 N 5.912216 4.734292 6.521275 2.772881 1.349577 8 N 7.136070 4.963733 6.344695 4.780256 2.187867 9 N 9.345861 12.855670 15.789323 9.556274 11.125765 10 C 3.848773 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086884 6.363679 2.390151 3.835066 12 C 3.653936 2.961040 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918408 4.078990 6.374927 2.818968 5.020913 15 C 1.746932 4.142382 7.832484 3.015993 4.302562 16 C 5.222133 1.350269 3.589125 3.734635 3.465654 17 C 6.248920 3.613314 3.610235 2.745185 3.649171 18 C 2.535307 6.254753 9.968647 4.388114 5.657655 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395839 4.108229 2.353443 4.133964 4.646685 21 C 5.937880 3.808894 6.070224 4.200048 1.340778 22 C 1.710430 6.002459 10.143827 5.124289 5.859817 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636031 11.128792 5.189845 6.622856 25 C 7.053741 5.364570 6.576725 4.013807 2.088021 26 C 4.698073 8.708953 12.423363 6.535657 7.699244 27 C 4.973001 8.083955 11.083450 4.944677 6.771727 28 C 6.072589 9.988699 13.530161 7.465375 8.733289 29 C 6.289888 9.446826 12.305409 6.114091 7.924226 30 C 6.761257 10.325249 13.481415 7.288082 8.838225 31 C 8.185533 11.716878 14.742026 8.515677 10.081084 32 H 2.767224 2.329099 6.072286 3.303053 4.099014 33 H 3.256725 3.891589 7.434561 2.591227 2.072404 34 H 3.393054 2.308001 6.344584 3.353684 2.058709 35 H 4.383494 4.939820 6.928046 2.532642 5.191264 36 H 4.786743 3.886283 5.438058 3.107205 5.164712 37 H 3.830527 4.584626 7.059772 3.847752 5.932863 38 H 5.192030 4.597766 6.379201 0.976581 2.438887 39 H 6.457626 4.491152 4.495443 2.324308 3.846039 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351585 5.192123 2.596954 4.754446 5.441591 42 H 5.843733 3.436308 6.098988 4.874894 2.130430 43 H 2.445228 6.812807 11.103298 6.168665 6.683614 44 H 7.988087 6.365392 7.067434 4.607546 3.129264 45 H 4.428417 8.666810 12.651813 7.013097 7.895270 46 H 4.905284 7.481522 10.171276 4.051871 6.172945 47 H 6.770906 10.836253 14.517125 8.492529 9.609405 48 H 7.114107 9.936715 12.434198 6.290294 8.272047 6 7 8 9 10 6 N 0.000000 7 N 5.095183 0.000000 8 N 6.966885 2.252643 0.000000 9 N 7.608830 10.738258 12.739374 0.000000 10 C 3.231791 2.969042 4.488288 10.393209 0.000000 11 C 2.494550 4.447271 5.930071 10.046714 1.559945 12 C 3.589130 2.425797 3.605261 10.456568 1.545803 13 C 4.669994 3.409158 4.386775 11.831883 1.533403 14 C 3.018420 5.376602 7.010243 10.085089 2.550135 15 C 1.298477 4.884391 6.488904 8.867918 2.553644 16 C 5.520074 4.296379 4.661407 12.930988 2.574527 17 C 5.495848 3.687969 4.700325 12.223300 2.546930 18 C 1.376571 5.989042 7.757356 6.861708 4.436282 19 C 6.849441 5.215235 5.204193 14.225833 3.864169 20 C 6.830500 4.712965 5.236658 13.574990 3.842030 21 C 6.061149 2.196960 1.323656 12.320713 3.595119 22 C 2.314018 6.459340 7.932039 7.769450 4.804765 23 C 7.391509 5.363714 5.451023 14.495575 4.329254 24 C 2.453372 6.717362 8.618566 5.392281 5.550720 25 C 6.404661 1.322755 1.352588 11.785501 4.116895 26 C 3.743708 7.842151 9.627362 4.830638 6.819137 27 C 2.828653 6.601312 8.684887 4.831126 5.640360 28 C 4.877711 8.717962 10.571818 3.509255 7.924688 29 C 4.213762 7.615801 9.717588 3.509376 6.931828 30 C 5.070244 8.620673 10.617544 2.590961 7.978365 31 C 6.464511 9.759781 11.763974 1.162684 9.297833 32 H 3.327744 4.958997 6.082810 10.933893 2.142228 33 H 2.975671 2.731235 4.161860 9.485891 2.159913 34 H 4.070052 3.300896 3.916529 11.136629 2.193617 35 H 2.788835 5.287867 7.162270 9.302666 2.829140 36 H 4.056953 5.499279 6.959494 11.051025 2.764578 37 H 3.249722 6.381141 7.969546 10.118025 3.498893 38 H 3.790136 1.920709 4.050611 9.743664 1.932024 39 H 5.269194 3.536694 4.938844 11.522490 2.709380 40 H 7.581391 6.052062 5.759781 15.064873 4.726809 41 H 7.572040 5.288367 5.822234 13.983801 4.712078 42 H 6.412303 3.226026 2.152757 12.924643 4.004451 43 H 3.358086 7.318115 8.674042 7.740844 5.823875 44 H 7.107203 2.102387 2.149581 11.951625 4.950636 45 H 4.108535 8.202119 9.821854 5.631443 7.093208 46 H 2.446978 5.922832 8.084684 5.650216 4.884195 47 H 5.844444 9.635620 11.407945 3.492276 8.893215 48 H 4.842404 7.804014 9.969262 3.492706 7.274558 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066275 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812300 4.486718 17 C 3.570814 3.635096 1.396263 3.629049 4.916079 18 C 3.672444 4.451315 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831671 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431820 22 C 3.910831 4.571919 6.187089 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174064 6.526271 24 C 4.938687 5.581590 7.045891 5.325879 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169148 6.679886 8.326100 6.620453 4.728341 27 C 5.219294 5.885426 7.081106 5.345145 4.121072 28 C 7.360710 7.820495 9.434412 7.690329 5.975667 29 C 6.581720 7.151222 8.351107 6.619120 5.506199 30 C 7.542747 8.031651 9.450541 7.694315 6.305568 31 C 8.916923 9.357386 10.751277 8.998545 7.715710 32 H 1.094319 2.812019 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149912 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125484 35 H 2.165422 4.185680 3.537451 1.091009 2.744144 36 H 2.170591 4.234879 2.691611 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782054 3.746070 39 H 3.762737 3.868984 2.130447 3.647089 4.943981 40 H 5.144831 5.084998 3.426304 5.605990 6.464841 41 H 5.629555 5.707342 3.426366 5.391517 7.027251 42 H 5.086772 2.870215 3.920042 6.387467 5.616459 43 H 4.944738 5.449306 7.188721 5.797326 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818427 8.580542 6.945442 4.859430 46 H 4.566111 5.328874 6.253237 4.559656 3.714012 47 H 8.300352 8.701565 10.409963 8.675416 6.872127 48 H 7.044675 7.611665 8.613024 6.933292 6.137026 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640647 6.814648 0.000000 19 C 1.384626 2.782738 7.999197 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746557 4.286139 6.827743 4.503040 4.967808 22 C 6.654631 7.289123 1.372965 8.007832 8.555967 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918052 7.797889 1.469647 9.267840 9.165721 25 C 4.878310 4.314085 7.253566 5.543562 5.039923 26 C 9.117104 9.143460 2.509658 10.483538 10.510195 27 C 8.136385 7.597763 2.481218 9.433170 8.964629 28 C 10.316847 10.141709 3.778426 11.674839 11.520461 29 C 9.457575 8.766761 3.760659 10.737406 10.123217 30 C 10.474932 9.978191 4.270776 11.795600 11.350201 31 C 11.821718 11.197352 5.699034 13.127671 12.559267 32 H 2.736694 3.857045 4.305487 3.967846 4.823855 33 H 4.135685 4.487297 3.630448 5.466153 5.742718 34 H 2.891523 4.123423 4.789262 4.167405 5.117064 35 H 4.547010 3.839365 4.089927 5.565106 4.988114 36 H 3.345352 3.003214 5.342258 4.126976 3.842811 37 H 4.526218 4.631122 4.294150 5.487940 5.574456 38 H 4.015139 2.892897 4.929589 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651044 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678395 4.781835 7.101112 4.363319 5.343290 43 H 7.573203 8.328467 2.219827 8.915729 9.582055 44 H 5.764070 4.861778 7.957786 6.324346 5.492404 45 H 9.227933 9.524086 2.744105 10.599329 10.867136 46 H 7.388414 6.654056 2.669062 8.637333 8.005620 47 H 11.240182 11.164346 4.653814 12.608165 12.542965 48 H 9.807917 8.861056 4.628224 11.031336 10.182022 21 22 23 24 25 21 C 0.000000 22 C 6.865760 0.000000 23 C 5.040139 8.845215 0.000000 24 C 7.831943 2.536958 9.801340 0.000000 25 C 2.089372 7.653763 5.590006 7.959510 0.000000 26 C 8.831390 3.022847 11.093200 1.402964 9.029206 27 C 8.055331 3.775693 9.774193 1.402382 7.837802 28 C 9.883833 4.406272 12.200370 2.424425 9.869642 29 C 9.194245 4.956927 11.009042 2.425332 8.787715 30 C 10.053192 5.215040 12.167411 2.801321 9.763610 31 C 11.285951 6.619655 13.438925 4.229597 10.848283 32 H 4.932053 4.210175 4.841776 5.685542 6.023789 33 H 3.200709 3.813820 6.125283 4.665749 3.870579 34 H 2.644134 4.597204 5.107106 6.059882 4.134403 35 H 6.395686 4.867233 5.722397 4.890388 6.516175 36 H 6.130332 5.780773 4.311371 6.390272 6.561045 37 H 6.992463 4.639001 5.928882 5.348572 7.579846 38 H 3.676106 5.656106 5.115235 5.628935 3.138567 39 H 4.673288 7.271878 3.372147 7.420728 4.257631 40 H 5.014878 8.509363 2.162193 9.983301 6.292919 41 H 5.752469 9.428399 2.144692 9.837583 5.504524 42 H 1.081204 6.933273 5.138542 8.219847 3.149161 43 H 7.602235 1.080621 9.816621 2.946992 8.460025 44 H 3.135160 8.472855 6.176517 8.523570 1.081474 45 H 8.938774 2.724627 11.328477 2.165072 9.361514 46 H 7.495410 4.041939 8.879619 2.146510 7.179397 47 H 10.709704 5.065162 13.184786 3.407462 10.753470 48 H 9.557822 5.899373 11.170648 3.408667 8.934176 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806895 6.137208 8.074162 7.516194 8.389080 33 H 5.701897 5.033284 6.817916 6.267542 7.067034 34 H 7.053722 6.561722 8.284149 7.868281 8.649470 35 H 6.246454 4.652245 7.182035 5.841674 7.013058 36 H 7.700582 6.336381 8.755497 7.577695 8.706255 37 H 6.539005 5.499029 7.627063 6.752661 7.724408 38 H 6.922318 5.333477 7.787600 6.409629 7.568117 39 H 8.795616 7.042520 9.686070 8.119171 9.389361 40 H 11.140724 10.255895 12.380701 11.587569 12.590579 41 H 11.208405 9.504652 12.145448 10.585467 11.866427 42 H 9.152807 8.599499 10.284873 9.794091 10.582099 43 H 2.913957 4.322643 4.250373 5.322036 5.296147 44 H 9.590812 8.255296 10.319924 9.086034 10.091669 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387725 3.255226 0.000000 34 H 10.014010 2.600322 1.779291 0.000000 35 H 8.253205 3.058780 4.263548 4.742529 0.000000 36 H 9.983780 2.497023 4.715378 4.521863 1.776177 37 H 9.030443 2.473889 4.856453 4.871169 1.774211 38 H 8.739409 4.031682 2.596255 3.461022 3.486425 39 H 10.539902 4.317399 4.524859 4.582935 3.537711 40 H 13.949302 4.492492 6.144177 4.647854 6.435119 41 H 13.012457 5.803936 6.595763 6.117199 5.550283 42 H 11.860650 4.892953 3.583637 2.543196 6.828779 43 H 6.630070 5.142330 4.653330 5.377858 5.923688 44 H 11.080703 6.955248 4.765036 5.186626 7.111199 45 H 4.579365 6.841121 5.852294 7.031756 6.730734 46 H 4.595074 5.569000 4.603927 6.095358 3.760396 47 H 2.674790 8.952423 7.677671 9.100742 8.212670 48 H 2.674674 8.044445 6.794608 8.420400 6.039903 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983574 4.817237 0.000000 39 H 3.164094 4.705039 2.406571 0.000000 40 H 4.929337 6.131871 6.047394 4.950192 0.000000 41 H 4.515274 6.282799 4.761515 2.498849 4.299288 42 H 6.394262 7.166109 4.506688 5.344258 4.655059 43 H 6.816022 5.599295 6.650643 8.332474 9.349279 44 H 7.244549 8.325995 3.662060 4.639134 7.108605 45 H 8.028948 6.785722 7.414493 9.288301 11.167964 46 H 5.482140 4.845364 4.478937 6.044082 9.511417 47 H 9.751557 8.559768 8.797394 10.735304 13.276257 48 H 7.808071 7.139015 6.533351 8.108663 11.938651 41 42 43 44 45 41 H 0.000000 42 H 6.217691 0.000000 43 H 10.473610 7.597084 0.000000 44 H 5.766184 4.166474 9.281414 0.000000 45 H 11.638153 9.138523 2.245588 10.004404 0.000000 46 H 8.497651 8.098895 4.796304 7.573828 4.297090 47 H 13.190349 11.064188 4.696872 11.209118 2.451697 48 H 10.539232 10.243419 6.345035 9.119079 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643178596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2432 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2393 716. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 A.U. after 2 cycles NFock= 2 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 0.000000441 -0.000002930 -0.000001930 2 9 0.000000302 -0.000002228 -0.000000703 3 9 -0.000000118 0.000001193 -0.000000221 4 8 -0.000000208 0.000001349 0.000000558 5 7 -0.000000091 -0.000000995 0.000002761 6 7 0.000000122 -0.000000153 -0.000001219 7 7 -0.000000221 0.000000255 0.000003457 8 7 -0.000000158 -0.000001137 0.000004917 9 7 -0.000000359 0.000002447 0.000000048 10 6 -0.000000002 0.000000014 0.000000099 11 6 0.000000100 -0.000000359 -0.000001570 12 6 0.000000082 -0.000001321 0.000001226 13 6 -0.000000044 0.000000338 -0.000000031 14 6 0.000000031 0.000001001 -0.000002658 15 6 0.000000203 -0.000000983 -0.000001551 16 6 0.000000128 -0.000000788 -0.000000453 17 6 -0.000000211 0.000001773 0.000000332 18 6 0.000000220 -0.000001047 -0.000001379 19 6 0.000000081 -0.000000548 -0.000000475 20 6 -0.000000232 0.000002097 0.000000235 21 6 0.000000046 -0.000001817 0.000003532 22 6 0.000000399 -0.000002580 -0.000001715 23 6 -0.000000116 0.000000914 -0.000000162 24 6 0.000000119 -0.000000322 -0.000001083 25 6 -0.000000269 0.000000162 0.000004720 26 6 0.000000067 -0.000001169 -0.000001185 27 6 -0.000000129 0.000001196 -0.000000579 28 6 0.000000077 -0.000000508 -0.000000592 29 6 -0.000000452 0.000001937 -0.000000543 30 6 -0.000000257 0.000001088 -0.000000460 31 6 0.000000242 0.000001984 -0.000000417 32 1 0.000000264 -0.000001285 -0.000002002 33 1 0.000000082 -0.000001405 0.000001335 34 1 0.000000235 -0.000002373 0.000000788 35 1 -0.000000095 0.000001933 -0.000002260 36 1 -0.000000009 0.000001444 -0.000002709 37 1 0.000000137 0.000000679 -0.000003819 38 1 -0.000000255 0.000001414 0.000001677 39 1 -0.000000345 0.000002681 0.000000597 40 1 0.000000213 -0.000001463 -0.000000794 41 1 -0.000000401 0.000003226 0.000000480 42 1 0.000000173 -0.000002896 0.000003127 43 1 0.000000489 -0.000003492 -0.000001849 44 1 -0.000000440 0.000001033 0.000005636 45 1 0.000000378 -0.000002344 -0.000001452 46 1 -0.000000141 0.000001874 -0.000000610 47 1 0.000000230 -0.000001066 -0.000000955 48 1 -0.000000307 0.000003181 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000040 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 Trust test= 0.00D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.68351628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91405990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92115 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R45 2.61783 0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 -0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 -0.00000 0.00000 0.00000 0.00000 1.89637 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 -0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 -0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 -0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 -0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 0.00000 0.00000 2.09877 A77 2.09342 -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=-8.395410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751186 -1.699247 2.560498 2 9 0 -3.564191 -1.141112 1.726131 3 9 0 -6.997842 -1.095837 -1.446785 4 8 0 -0.865139 0.299076 -1.248644 5 7 0 -2.138655 2.031012 0.744877 6 7 0 1.551824 -1.018692 0.226075 7 7 0 -1.836886 2.740380 -0.362864 8 7 0 -3.519307 3.728134 0.763282 9 7 0 8.662013 0.908857 -1.677629 10 6 0 -1.555348 -0.206468 -0.134793 11 6 0 -0.883261 -1.559389 0.254221 12 6 0 -1.436201 0.798073 1.034057 13 6 0 -3.029951 -0.451160 -0.476841 14 6 0 -0.800271 -2.502929 -0.946776 15 6 0 0.480483 -1.380419 0.864373 16 6 0 -3.962135 -0.902154 0.458154 17 6 0 -3.507688 -0.230959 -1.770220 18 6 0 2.651600 -0.963646 1.052155 19 6 0 -5.296490 -1.126392 0.164209 20 6 0 -4.838486 -0.441997 -2.116389 21 6 0 -3.143201 2.630381 1.400109 22 6 0 2.402602 -1.301861 2.359306 23 6 0 -5.711763 -0.886706 -1.136761 24 6 0 3.948683 -0.565172 0.487656 25 6 0 -2.694729 3.745794 -0.308751 26 6 0 5.109996 -0.509830 1.272892 27 6 0 4.036709 -0.229512 -0.871115 28 6 0 6.322510 -0.131789 0.722091 29 6 0 5.244349 0.150015 -1.433800 30 6 0 6.396681 0.201014 -0.638248 31 6 0 7.645449 0.591243 -1.211204 32 1 0 -1.524022 -2.012525 1.016866 33 1 0 -0.379381 1.029930 1.189459 34 1 0 -1.852677 0.390285 1.955049 35 1 0 -0.145852 -2.084485 -1.712897 36 1 0 -1.791241 -2.664042 -1.378807 37 1 0 -0.399264 -3.470748 -0.634990 38 1 0 -1.068408 1.252676 -1.303767 39 1 0 -2.801800 0.108792 -2.519685 40 1 0 -5.983363 -1.475432 0.925935 41 1 0 -5.196870 -0.267914 -3.124646 42 1 0 -3.555668 2.243221 2.321510 43 1 0 3.085087 -1.341567 3.196193 44 1 0 -2.716482 4.514501 -1.069148 45 1 0 5.073548 -0.764673 2.326790 46 1 0 3.139894 -0.270798 -1.478739 47 1 0 7.214237 -0.092799 1.338432 48 1 0 5.301318 0.407684 -2.486053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430594 0.000000 3 F 8.744704 4.675404 0.000000 4 O 4.595146 4.267119 6.292462 0.000000 5 N 5.055936 3.613500 6.179989 2.931820 0.000000 6 N 2.560021 5.332801 8.712130 3.122983 4.815545 7 N 5.912229 4.734286 6.521267 2.772880 1.349577 8 N 7.136074 4.963733 6.344706 4.780260 2.187867 9 N 9.345861 12.855661 15.789337 9.556280 11.125744 10 C 3.848776 2.893448 5.668601 1.404503 2.473940 11 C 2.830174 3.086885 6.363679 2.390151 3.835066 12 C 3.653942 2.961038 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417631 2.906575 14 C 3.918404 4.078998 6.374935 2.818965 5.020914 15 C 1.746932 4.142377 7.832483 3.015998 4.302560 16 C 5.222126 1.350269 3.589125 3.734635 3.465653 17 C 6.248919 3.613314 3.610235 2.745185 3.649174 18 C 2.535307 6.254742 9.968647 4.388121 5.657644 19 C 6.530294 2.332525 2.343253 4.864667 4.503143 20 C 7.395835 4.108229 2.353443 4.133964 4.646688 21 C 5.937881 3.808896 6.070236 4.200053 1.340778 22 C 1.710429 6.002447 10.143822 5.124298 5.859814 23 C 7.489970 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636020 11.128795 5.189850 6.622840 25 C 7.053751 5.364565 6.576723 4.013809 2.088021 26 C 4.698071 8.708931 12.423357 6.535650 7.699196 27 C 4.973002 8.083958 11.083467 4.944699 6.771744 28 C 6.072588 9.988678 13.530159 7.465370 8.733243 29 C 6.289889 9.446827 12.305428 6.114111 7.924236 30 C 6.761257 10.325240 13.481425 7.288089 8.838206 31 C 8.185533 11.716869 14.742039 8.515684 10.081065 32 H 2.767221 2.329100 6.072281 3.303053 4.099016 33 H 3.256737 3.891588 7.434561 2.591227 2.072404 34 H 3.393054 2.307999 6.344584 3.353684 2.058709 35 H 4.383490 4.939828 6.928060 2.532641 5.191265 36 H 4.786740 3.886297 5.438068 3.107197 5.164713 37 H 3.830521 4.584633 7.059777 3.847751 5.932864 38 H 5.192043 4.597764 6.379198 0.976581 2.438888 39 H 6.457629 4.491152 4.495443 2.324308 3.846044 40 H 6.933688 2.569917 2.608268 5.837284 5.206699 41 H 8.351583 5.192123 2.596954 4.754446 5.441594 42 H 5.843728 3.436315 6.099009 4.874900 2.130430 43 H 2.445228 6.812794 11.103292 6.168677 6.683615 44 H 7.988099 6.365387 7.067428 4.607548 3.129264 45 H 4.428415 8.666777 12.651798 7.013080 7.895199 46 H 4.905286 7.481537 10.171303 4.051912 6.172995 47 H 6.770905 10.836226 14.517118 8.492517 9.609342 48 H 7.114108 9.936725 12.434226 6.290324 8.272079 6 7 8 9 10 6 N 0.000000 7 N 5.095177 0.000000 8 N 6.966872 2.252643 0.000000 9 N 7.608832 10.738248 12.739345 0.000000 10 C 3.231788 2.969040 4.488292 10.393208 0.000000 11 C 2.494550 4.447270 5.930074 10.046717 1.559945 12 C 3.589117 2.425798 3.605261 10.456550 1.545803 13 C 4.669994 3.409153 4.386783 11.831887 1.533403 14 C 3.018426 5.376599 7.010249 10.085101 2.550135 15 C 1.298477 4.884393 6.488902 8.867919 2.553645 16 C 5.520071 4.296372 4.661412 12.930988 2.574527 17 C 5.495851 3.687965 4.700338 12.223313 2.546930 18 C 1.376571 5.989040 7.757341 6.861709 4.436280 19 C 6.849440 5.215227 5.204199 14.225836 3.864169 20 C 6.830504 4.712959 5.236672 13.575006 3.842030 21 C 6.061134 2.196960 1.323656 12.320681 3.595124 22 C 2.314018 6.459348 7.932032 7.769450 4.804767 23 C 7.391511 5.363706 5.451034 14.495586 4.329254 24 C 2.453373 6.717355 8.618544 5.392282 5.550718 25 C 6.404653 1.322755 1.352588 11.785484 4.116896 26 C 3.743709 7.842113 9.627300 4.830638 6.819122 27 C 2.828654 6.601340 8.684906 4.831127 5.640373 28 C 4.877712 8.717926 10.571758 3.509255 7.924675 29 C 4.213763 7.615824 9.717601 3.509376 6.931838 30 C 5.070245 8.620664 10.617517 2.590961 7.978364 31 C 6.464513 9.759771 11.763947 1.162684 9.297832 32 H 3.327744 4.958996 6.082814 10.933896 2.142227 33 H 2.975654 2.731239 4.161858 9.485866 2.159913 34 H 4.070036 3.300896 3.916528 11.136605 2.193617 35 H 2.788841 5.287865 7.162276 9.302679 2.829141 36 H 4.056957 5.499273 6.959502 11.051037 2.764577 37 H 3.249732 6.381139 7.969550 10.118042 3.498893 38 H 3.790138 1.920708 4.050615 9.743668 1.932024 39 H 5.269199 3.536693 4.938858 11.522508 2.709380 40 H 7.581389 6.052053 5.759785 15.064874 4.726809 41 H 7.572045 5.288362 5.822250 13.983823 4.712078 42 H 6.412285 3.226026 2.152757 12.924603 4.004457 43 H 3.358086 7.318128 8.674038 7.740843 5.823878 44 H 7.107198 2.102387 2.149581 11.951614 4.950637 45 H 4.108536 8.202056 9.821762 5.631444 7.093183 46 H 2.446979 5.922897 8.084743 5.650216 4.884223 47 H 5.844445 9.635566 11.407860 3.492276 8.893196 48 H 4.842406 7.804060 9.969302 3.492706 7.274578 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066279 0.000000 15 C 1.504697 2.906595 3.871114 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812308 4.486715 17 C 3.570813 3.635098 1.396263 3.629051 4.916081 18 C 3.672445 4.451303 5.905971 4.275575 2.218719 19 C 4.435334 4.400231 2.450324 4.831679 5.824790 20 C 4.744699 4.799857 2.441106 4.682159 6.169037 21 C 4.896383 2.530849 3.609940 6.111306 5.431815 22 C 3.910830 4.571915 6.187088 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174072 6.526270 24 C 4.938688 5.581573 7.045891 5.325887 3.582590 25 C 5.634122 3.475067 4.213674 6.560685 6.142985 26 C 6.169149 6.679846 8.326089 6.620471 4.728341 27 C 5.219296 5.885435 7.081120 5.345141 4.121074 28 C 7.360712 7.820458 9.434403 7.690347 5.975667 29 C 6.581723 7.151226 8.351121 6.619119 5.506201 30 C 7.542750 8.031633 9.450544 7.694325 6.305569 31 C 8.916926 9.357368 10.751281 8.998556 7.715712 32 H 1.094319 2.812022 2.633789 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762935 1.089940 2.829857 4.230701 3.125477 35 H 2.165422 4.185677 3.537458 1.091009 2.744144 36 H 2.170591 4.234879 2.691615 1.092990 3.440970 37 H 2.162925 4.699339 4.007922 1.093020 2.718735 38 H 3.220142 2.409846 2.726631 3.782051 3.746076 39 H 3.762735 3.868986 2.130447 3.647087 4.943984 40 H 5.144832 5.084998 3.426304 5.606000 6.464838 41 H 5.629554 5.707344 3.426366 5.391520 7.027253 42 H 5.086776 2.870214 3.920056 6.387476 5.616452 43 H 4.944737 5.449306 7.188720 5.797324 3.496120 44 H 6.481061 4.458075 5.010676 7.275381 6.979196 45 H 6.356940 6.818369 8.580520 6.945468 4.859429 46 H 4.566114 5.328909 6.253264 4.559638 3.714014 47 H 8.300353 8.701515 10.409948 8.675439 6.872128 48 H 7.044678 7.611684 8.613047 6.933284 6.137028 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640642 6.814651 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758261 1.391184 8.149429 2.424726 0.000000 21 C 3.746564 4.286153 6.827725 4.503049 4.967823 22 C 6.654624 7.289125 1.372965 8.007825 8.555967 23 C 2.367528 2.385209 8.645410 1.386515 1.385659 24 C 7.918047 7.797895 1.469647 9.267838 9.165728 25 C 4.878307 4.314088 7.253560 5.543559 5.039925 26 C 9.117088 9.143456 2.509658 10.483525 10.510192 27 C 8.136394 7.597784 2.481219 9.433181 8.964650 28 C 10.316834 10.141708 3.778426 11.674829 11.520462 29 C 9.457584 8.766782 3.760659 10.737418 10.123239 30 C 10.474930 9.978201 4.270776 11.795601 11.350214 31 C 11.821717 11.197365 5.699035 13.127674 12.559282 32 H 2.736691 3.857040 4.305487 3.967842 4.823849 33 H 4.135684 4.487298 3.630434 5.466152 5.742719 34 H 2.891523 4.123425 4.789245 4.167405 5.117065 35 H 4.547019 3.839373 4.089931 5.565119 4.988125 36 H 3.345363 3.003213 5.342262 4.126989 3.842814 37 H 4.526223 4.631121 4.294158 5.487946 5.574457 38 H 4.015136 2.892895 4.929596 5.068688 4.212572 39 H 3.352001 1.084161 6.606644 3.866839 2.148046 40 H 2.152401 3.866126 8.651038 1.083443 3.410934 41 H 3.842302 2.165449 8.917859 3.400511 1.084124 42 H 3.678409 4.781853 7.101087 4.363336 5.343311 43 H 7.573195 8.328469 2.219827 8.915720 9.582054 44 H 5.764066 4.861779 7.957784 6.324340 5.492403 45 H 9.227907 9.524072 2.744105 10.599306 10.867124 46 H 7.388436 6.654089 2.669063 8.637355 8.005651 47 H 11.240162 11.164340 4.653814 12.608149 12.542961 48 H 9.807935 8.861087 4.628225 11.031356 10.182054 21 22 23 24 25 21 C 0.000000 22 C 6.865749 0.000000 23 C 5.040152 8.845210 0.000000 24 C 7.831918 2.536957 9.801343 0.000000 25 C 2.089372 7.653766 5.590005 7.959498 0.000000 26 C 8.831329 3.022846 11.093193 1.402964 9.029157 27 C 8.055343 3.775693 9.774210 1.402382 7.837830 28 C 9.883773 4.406271 12.200367 2.424425 9.869595 29 C 9.194251 4.956927 11.009060 2.425332 8.787737 30 C 10.053162 5.215040 12.167418 2.801321 9.763595 31 C 11.285920 6.619655 13.438935 4.229598 10.848267 32 H 4.932057 4.210174 4.841771 5.685542 6.023790 33 H 3.200705 3.813819 6.125283 4.665728 3.870580 34 H 2.644133 4.597193 5.107106 6.059861 4.134403 35 H 6.395692 4.867233 5.722409 4.890395 6.516177 36 H 6.130342 5.780773 4.311381 6.390279 6.561045 37 H 6.992467 4.639001 5.928886 5.348584 7.579847 38 H 3.676110 5.656118 5.115232 5.628940 3.138569 39 H 4.673302 7.271884 3.372147 7.420738 4.257638 40 H 5.014885 8.509353 2.162193 9.983296 6.292914 41 H 5.752485 9.428401 2.144692 9.837593 5.504528 42 H 1.081204 6.933254 5.138563 8.219816 3.149161 43 H 7.602227 1.080621 9.816616 2.946992 8.460033 44 H 3.135160 8.472861 6.176513 8.523564 1.081474 45 H 8.938685 2.724625 11.328460 2.165072 9.361438 46 H 7.495458 4.041941 8.879646 2.146510 7.179465 47 H 10.709623 5.065160 13.184777 3.407462 10.753400 48 H 9.557852 5.899373 11.170675 3.408667 8.934226 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411082 2.410197 1.402420 1.401205 0.000000 31 C 3.716398 3.716491 2.451647 2.451431 1.428278 32 H 6.806897 6.137209 8.074164 7.516195 8.389082 33 H 5.701849 5.033290 6.817872 6.267542 7.067011 34 H 7.053678 6.561724 8.284108 7.868279 8.649447 35 H 6.246472 4.652240 7.182054 5.841674 7.013068 36 H 7.700598 6.336378 8.755514 7.577695 8.706265 37 H 6.539037 5.499020 7.627094 6.752658 7.724424 38 H 6.922303 5.333506 7.787587 6.409654 7.568121 39 H 8.795616 7.042545 9.686074 8.119197 9.389376 40 H 11.140709 10.255903 12.380688 11.587577 12.590577 41 H 11.208406 9.504676 12.145453 10.585494 11.866445 42 H 9.152739 8.599503 10.284805 9.794088 10.582062 43 H 2.913955 4.322643 4.250371 5.322036 5.296145 44 H 9.590767 8.255330 10.319881 9.086063 10.091660 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084061 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409700 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788927 0.000000 33 H 8.387701 3.255230 0.000000 34 H 10.013987 2.600326 1.779291 0.000000 35 H 8.253217 3.058780 4.263542 4.742527 0.000000 36 H 9.983791 2.497024 4.715376 4.521867 1.776177 37 H 9.030460 2.473888 4.856451 4.871169 1.774211 38 H 8.739414 4.031682 2.596257 3.461023 3.486423 39 H 10.539919 4.317394 4.524860 4.582937 3.537716 40 H 13.949302 4.492489 6.144176 4.647853 6.435131 41 H 13.012477 5.803929 6.595764 6.117201 5.550293 42 H 11.860612 4.892959 3.583631 2.543195 6.828787 43 H 6.630068 5.142328 4.653334 5.377850 5.923686 44 H 11.080693 6.955248 4.765037 5.186625 7.111201 45 H 4.579366 6.841123 5.852227 7.031694 6.730758 46 H 4.595075 5.569001 4.603963 6.095384 3.760375 47 H 2.674790 8.952425 7.677614 9.100688 8.212693 48 H 2.674674 8.044446 6.794624 8.420412 6.039895 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983566 4.817235 0.000000 39 H 3.164086 4.705036 2.406570 0.000000 40 H 4.929353 6.131879 6.047391 4.950192 0.000000 41 H 4.515274 6.282799 4.761512 2.498849 4.299288 42 H 6.394277 7.166116 4.506692 5.344275 4.655074 43 H 6.816020 5.599292 6.650658 8.332481 9.349266 44 H 7.244546 8.325996 3.662062 4.639139 7.108598 45 H 8.028971 6.785768 7.414463 9.288292 11.167938 46 H 5.482125 4.845331 4.478994 6.044120 9.511436 47 H 9.751580 8.559809 8.797370 10.735302 13.276237 48 H 7.808065 7.138999 6.533392 8.108699 11.938669 41 42 43 44 45 41 H 0.000000 42 H 6.217713 0.000000 43 H 10.473612 7.597065 0.000000 44 H 5.766185 4.166474 9.281426 0.000000 45 H 11.638145 9.138425 2.245583 10.004331 0.000000 46 H 8.497685 8.098934 4.796305 7.573902 4.297090 47 H 13.190349 11.064099 4.696869 11.209052 2.451697 48 H 10.539269 10.243440 6.345035 9.119138 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642326958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000516 -0.000002931 -0.000001952 2 9 0.000000289 -0.000002235 -0.000000750 3 9 -0.000000144 0.000001185 -0.000000244 4 8 -0.000000164 0.000001380 0.000000555 5 7 0.000000094 -0.000001079 0.000002627 6 7 0.000000044 -0.000000280 -0.000001331 7 7 -0.000000266 0.000000248 0.000003608 8 7 -0.000000175 -0.000001001 0.000004672 9 7 -0.000000255 0.000002447 -0.000000002 10 6 -0.000000008 0.000000110 0.000000078 11 6 0.000000174 -0.000000427 -0.000001525 12 6 0.000000052 -0.000001241 0.000001183 13 6 -0.000000030 0.000000319 0.000000054 14 6 0.000000028 0.000001037 -0.000002651 15 6 0.000000175 -0.000000866 -0.000001566 16 6 0.000000071 -0.000000809 -0.000000397 17 6 -0.000000235 0.000001795 0.000000272 18 6 0.000000141 -0.000001089 -0.000001236 19 6 0.000000084 -0.000000549 -0.000000533 20 6 -0.000000301 0.000002084 0.000000242 21 6 0.000000050 -0.000001859 0.000003467 22 6 0.000000387 -0.000002506 -0.000001688 23 6 -0.000000025 0.000000906 -0.000000096 24 6 0.000000051 -0.000000358 -0.000000984 25 6 -0.000000321 0.000000144 0.000004874 26 6 0.000000398 -0.000001114 -0.000001166 27 6 -0.000000107 0.000001274 -0.000000765 28 6 0.000000112 -0.000000374 -0.000001232 29 6 0.000000185 0.000002027 -0.000000273 30 6 -0.000000001 0.000001117 -0.000000456 31 6 -0.000000621 0.000001752 -0.000000043 32 1 0.000000252 -0.000001303 -0.000001990 33 1 0.000000096 -0.000001431 0.000001332 34 1 0.000000227 -0.000002384 0.000000797 35 1 -0.000000091 0.000001932 -0.000002269 36 1 -0.000000021 0.000001444 -0.000002713 37 1 0.000000139 0.000000676 -0.000003816 38 1 -0.000000253 0.000001390 0.000001690 39 1 -0.000000326 0.000002701 0.000000596 40 1 0.000000226 -0.000001466 -0.000000804 41 1 -0.000000391 0.000003227 0.000000490 42 1 0.000000112 -0.000002946 0.000003223 43 1 0.000000498 -0.000003492 -0.000001830 44 1 -0.000000431 0.000001020 0.000005658 45 1 0.000000315 -0.000002386 -0.000001400 46 1 -0.000000253 0.000001876 -0.000000642 47 1 0.000000097 -0.000001118 -0.000000976 48 1 -0.000000395 0.000003155 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000054 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= 5.05D-11 DEPred=-8.40D-12 R=-6.01D+00 Trust test=-6.01D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.00690769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39816 0.60184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 0.00000 3.23224 R3 2.55164 -0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 -0.00000 0.00000 -0.00000 1.84547 R7 2.55033 -0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 -0.00000 2.60134 R12 2.49964 0.00000 -0.00000 0.00000 -0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 0.00000 -0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92115 R18 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 0.00000 2.61656 R30 2.62896 0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 -0.00000 -0.00037 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 0.000020 0.000004 NO Predicted change in Energy=-1.069944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751188 -1.699234 2.560508 2 9 0 -3.564195 -1.141111 1.726131 3 9 0 -6.997836 -1.095845 -1.446795 4 8 0 -0.865136 0.299076 -1.248638 5 7 0 -2.138659 2.031014 0.744875 6 7 0 1.551825 -1.018691 0.226081 7 7 0 -1.836884 2.740383 -0.362864 8 7 0 -3.519317 3.728131 0.763267 9 7 0 8.662010 0.908851 -1.677640 10 6 0 -1.555348 -0.206467 -0.134788 11 6 0 -0.883260 -1.559386 0.254231 12 6 0 -1.436205 0.798077 1.034060 13 6 0 -3.029949 -0.451160 -0.476841 14 6 0 -0.800270 -2.502930 -0.946763 15 6 0 0.480484 -1.380413 0.864382 16 6 0 -3.962136 -0.902155 0.458152 17 6 0 -3.507683 -0.230962 -1.770221 18 6 0 2.651602 -0.963642 1.052160 19 6 0 -5.296489 -1.126395 0.164204 20 6 0 -4.838479 -0.442003 -2.116394 21 6 0 -3.143212 2.630381 1.400098 22 6 0 2.402604 -1.301849 2.359313 23 6 0 -5.711758 -0.886712 -1.136768 24 6 0 3.948684 -0.565171 0.487658 25 6 0 -2.694731 3.745794 -0.308760 26 6 0 5.110007 -0.509865 1.272882 27 6 0 4.036700 -0.229478 -0.871106 28 6 0 6.322519 -0.131827 0.722078 29 6 0 5.244339 0.150048 -1.433794 30 6 0 6.396680 0.201012 -0.638253 31 6 0 7.645446 0.591239 -1.211213 32 1 0 -1.524021 -2.012520 1.016877 33 1 0 -0.379386 1.029936 1.189465 34 1 0 -1.852684 0.390291 1.955051 35 1 0 -0.145851 -2.084488 -1.712886 36 1 0 -1.791239 -2.664046 -1.378793 37 1 0 -0.399260 -3.470748 -0.634974 38 1 0 -1.068403 1.252676 -1.303763 39 1 0 -2.801793 0.108789 -2.519684 40 1 0 -5.983364 -1.475435 0.925929 41 1 0 -5.196861 -0.267921 -3.124651 42 1 0 -3.555686 2.243220 2.321496 43 1 0 3.085089 -1.341550 3.196200 44 1 0 -2.716481 4.514499 -1.069158 45 1 0 5.073567 -0.764739 2.326773 46 1 0 3.139878 -0.270737 -1.478722 47 1 0 7.214254 -0.092865 1.338410 48 1 0 5.301300 0.407743 -2.486041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430600 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595142 4.267119 6.292462 0.000000 5 N 5.055936 3.613501 6.179989 2.931819 0.000000 6 N 2.560020 5.332804 8.712128 3.122980 4.815549 7 N 5.912225 4.734289 6.521271 2.772881 1.349577 8 N 7.136076 4.963732 6.344700 4.780258 2.187867 9 N 9.345861 12.855664 15.789328 9.556274 11.125748 10 C 3.848776 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653941 2.961039 6.377564 2.405376 1.448173 13 C 5.008010 2.369501 4.135282 2.417631 2.906574 14 C 3.918405 4.078995 6.374932 2.818966 5.020914 15 C 1.746932 4.142379 7.832483 3.015996 4.302561 16 C 5.222131 1.350269 3.589125 3.734635 3.465654 17 C 6.248920 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254747 9.968647 4.388118 5.657649 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395838 4.108229 2.353443 4.133963 4.646687 21 C 5.937884 3.808894 6.070230 4.200050 1.340778 22 C 1.710430 6.002453 10.143824 5.124295 5.859817 23 C 7.489974 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636025 11.128793 5.189847 6.622846 25 C 7.053749 5.364567 6.576724 4.013808 2.088021 26 C 4.698072 8.708943 12.423360 6.535655 7.699222 27 C 4.973002 8.083954 11.083456 4.944684 6.771726 28 C 6.072588 9.988689 13.530160 7.465373 8.733266 29 C 6.289888 9.446824 12.305416 6.114096 7.924222 30 C 6.761257 10.325243 13.481419 7.288084 8.838211 31 C 8.185533 11.716872 14.742031 8.515678 10.081069 32 H 2.767222 2.329100 6.072283 3.303053 4.099015 33 H 3.256735 3.891588 7.434561 2.591227 2.072404 34 H 3.393057 2.308000 6.344584 3.353684 2.058709 35 H 4.383491 4.939825 6.928053 2.532641 5.191264 36 H 4.786740 3.886291 5.438064 3.107201 5.164712 37 H 3.830522 4.584630 7.059775 3.847751 5.932864 38 H 5.192039 4.597765 6.379199 0.976581 2.438887 39 H 6.457628 4.491152 4.495443 2.324308 3.846042 40 H 6.933694 2.569917 2.608268 5.837284 5.206700 41 H 8.351585 5.192123 2.596954 4.754445 5.441593 42 H 5.843734 3.436310 6.098998 4.874897 2.130430 43 H 2.445228 6.812801 11.103295 6.168672 6.683616 44 H 7.988096 6.365389 7.067431 4.607547 3.129264 45 H 4.428417 8.666796 12.651807 7.013092 7.895242 46 H 4.905285 7.481526 10.171287 4.051884 6.172956 47 H 6.770906 10.836240 14.517122 8.492524 9.609377 48 H 7.114107 9.936717 12.434209 6.290302 8.272050 6 7 8 9 10 6 N 0.000000 7 N 5.095178 0.000000 8 N 6.966877 2.252643 0.000000 9 N 7.608831 10.738245 12.739352 0.000000 10 C 3.231788 2.969041 4.488289 10.393206 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589122 2.425797 3.605261 10.456554 1.545803 13 C 4.669994 3.409155 4.386779 11.831883 1.533403 14 C 3.018423 5.376601 7.010246 10.085096 2.550135 15 C 1.298477 4.884392 6.488903 8.867918 2.553645 16 C 5.520072 4.296375 4.661409 12.930986 2.574527 17 C 5.495849 3.687968 4.700331 12.223304 2.546930 18 C 1.376571 5.989040 7.757348 6.861708 4.436281 19 C 6.849441 5.215232 5.204195 14.225833 3.864169 20 C 6.830501 4.712962 5.236664 13.574996 3.842030 21 C 6.061140 2.196960 1.323656 12.320690 3.595121 22 C 2.314018 6.459346 7.932037 7.769450 4.804767 23 C 7.391510 5.363711 5.451028 14.495579 4.329254 24 C 2.453372 6.717356 8.618553 5.392281 5.550718 25 C 6.404655 1.322755 1.352588 11.785485 4.116895 26 C 3.743709 7.842134 9.627334 4.830638 6.819130 27 C 2.828654 6.601316 8.684886 4.831127 5.640363 28 C 4.877711 8.717944 10.571789 3.509255 7.924682 29 C 4.213763 7.615802 9.717583 3.509376 6.931829 30 C 5.070244 8.620663 10.617525 2.590961 7.978362 31 C 6.464512 9.759770 11.763954 1.162684 9.297830 32 H 3.327744 4.958996 6.082812 10.933895 2.142228 33 H 2.975660 2.731237 4.161859 9.485873 2.159913 34 H 4.070043 3.300896 3.916529 11.136613 2.193617 35 H 2.788839 5.287866 7.162272 9.302674 2.829141 36 H 4.056956 5.499276 6.959498 11.051032 2.764577 37 H 3.249728 6.381140 7.969548 10.118036 3.498893 38 H 3.790135 1.920709 4.050613 9.743662 1.932024 39 H 5.269196 3.536694 4.938851 11.522496 2.709380 40 H 7.581390 6.052058 5.759782 15.064872 4.726809 41 H 7.572042 5.288365 5.822242 13.983810 4.712078 42 H 6.412292 3.226026 2.152757 12.924617 4.004454 43 H 3.358086 7.318123 8.674043 7.740844 5.823878 44 H 7.107199 2.102387 2.149581 11.951611 4.950636 45 H 4.108536 8.202095 9.821817 5.631443 7.093198 46 H 2.446978 5.922849 8.084698 5.650216 4.884202 47 H 5.844444 9.635596 11.407907 3.492276 8.893207 48 H 4.842405 7.804021 9.969266 3.492706 7.274562 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906597 3.871115 2.486085 0.000000 16 C 3.154840 3.098836 1.395199 3.812305 4.486716 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451308 5.905972 4.275573 2.218719 19 C 4.435333 4.400232 2.450324 4.831676 5.824791 20 C 4.744699 4.799857 2.441106 4.682157 6.169036 21 C 4.896381 2.530849 3.609934 6.111303 5.431817 22 C 3.910831 4.571918 6.187089 4.757219 2.436296 23 C 5.069691 5.082456 2.795945 5.174068 6.526270 24 C 4.938687 5.581579 7.045891 5.325883 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142984 26 C 6.169148 6.679868 8.326095 6.620461 4.728341 27 C 5.219295 5.885424 7.081110 5.345146 4.121073 28 C 7.360711 7.820477 9.434408 7.690337 5.975667 29 C 6.581721 7.151217 8.351111 6.619122 5.506200 30 C 7.542748 8.031638 9.450541 7.694321 6.305569 31 C 8.916924 9.357373 10.751277 8.998552 7.715711 32 H 1.094319 2.812020 2.633791 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149910 2.579697 34 H 2.762936 1.089940 2.829857 4.230701 3.125480 35 H 2.165422 4.185678 3.537455 1.091009 2.744144 36 H 2.170591 4.234879 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718734 38 H 3.220142 2.409845 2.726632 3.782053 3.746073 39 H 3.762736 3.868985 2.130447 3.647088 4.943983 40 H 5.144831 5.084998 3.426304 5.605995 6.464839 41 H 5.629554 5.707343 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920048 6.387471 5.616455 43 H 4.944738 5.449307 7.188721 5.797324 3.496120 44 H 6.481060 4.458074 5.010677 7.275380 6.979194 45 H 6.356939 6.818404 8.580533 6.945452 4.859429 46 H 4.566112 5.328880 6.253246 4.559652 3.714013 47 H 8.300352 8.701542 10.409957 8.675426 6.872128 48 H 7.044676 7.611664 8.613031 6.933292 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640644 6.814649 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424725 0.000000 21 C 3.746559 4.286146 6.827733 4.503044 4.967815 22 C 6.654628 7.289125 1.372965 8.007829 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918049 7.797892 1.469647 9.267838 9.165724 25 C 4.878308 4.314086 7.253562 5.543560 5.039924 26 C 9.117096 9.143459 2.509658 10.483532 10.510194 27 C 8.136387 7.597771 2.481218 9.433173 8.964637 28 C 10.316840 10.141709 3.778426 11.674834 11.520461 29 C 9.457577 8.766768 3.760659 10.737409 10.123225 30 C 10.474930 9.978194 4.270776 11.795599 11.350206 31 C 11.821716 11.197357 5.699034 13.127671 12.559273 32 H 2.736693 3.857042 4.305487 3.967844 4.823851 33 H 4.135685 4.487298 3.630440 5.466153 5.742719 34 H 2.891523 4.123424 4.789253 4.167405 5.117065 35 H 4.547015 3.839369 4.089929 5.565113 4.988119 36 H 3.345358 3.003214 5.342260 4.126983 3.842812 37 H 4.526221 4.631121 4.294154 5.487944 5.574457 38 H 4.015137 2.892896 4.929592 5.068690 4.212574 39 H 3.352001 1.084161 6.606640 3.866839 2.148047 40 H 2.152401 3.866126 8.651041 1.083443 3.410934 41 H 3.842302 2.165449 8.917856 3.400511 1.084124 42 H 3.678401 4.781844 7.101099 4.363326 5.343299 43 H 7.573200 8.328468 2.219827 8.915725 9.582055 44 H 5.764067 4.861779 7.957785 6.324343 5.492403 45 H 9.227922 9.524081 2.744105 10.599319 10.867132 46 H 7.388421 6.654068 2.669062 8.637340 8.005632 47 H 11.240173 11.164344 4.653814 12.608158 12.542964 48 H 9.807922 8.861067 4.628224 11.031342 10.182034 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040145 8.845213 0.000000 24 C 7.831928 2.536958 9.801341 0.000000 25 C 2.089372 7.653766 5.590005 7.959502 0.000000 26 C 8.831362 3.022847 11.093197 1.402964 9.029184 27 C 8.055328 3.775693 9.774199 1.402382 7.837805 28 C 9.883804 4.406272 12.200369 2.424425 9.869619 29 C 9.194238 4.956927 11.009049 2.425332 8.787714 30 C 10.053172 5.215040 12.167413 2.801321 9.763596 31 C 11.285930 6.619656 13.438928 4.229598 10.848268 32 H 4.932055 4.210175 4.841773 5.685542 6.023790 33 H 3.200707 3.813821 6.125283 4.665736 3.870579 34 H 2.644134 4.597199 5.107106 6.059870 4.134403 35 H 6.395689 4.867232 5.722403 4.890392 6.516175 36 H 6.130337 5.780773 4.311376 6.390276 6.561045 37 H 6.992465 4.639000 5.928884 5.348579 7.579846 38 H 3.676108 5.656113 5.115233 5.628936 3.138568 39 H 4.673295 7.271881 3.372147 7.420732 4.257634 40 H 5.014880 8.509358 2.162193 9.983298 6.292916 41 H 5.752477 9.428401 2.144692 9.837587 5.504526 42 H 1.081204 6.933265 5.138551 8.219830 3.149161 43 H 7.602234 1.080621 9.816619 2.946992 8.460031 44 H 3.135160 8.472860 6.176515 8.523564 1.081474 45 H 8.938738 2.724627 11.328470 2.165072 9.361485 46 H 7.495420 4.041940 8.879629 2.146510 7.179414 47 H 10.709668 5.065162 13.184782 3.407462 10.753439 48 H 9.557823 5.899373 11.170658 3.408667 8.934184 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787964 0.000000 29 C 2.789198 1.385298 2.426873 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428278 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701875 5.033279 6.817894 6.267533 7.067018 34 H 7.053701 6.561716 8.284128 7.868273 8.649455 35 H 6.246462 4.652246 7.182044 5.841677 7.013064 36 H 7.700589 6.336382 8.755505 7.577698 8.706261 37 H 6.539019 5.499030 7.627077 6.752665 7.724418 38 H 6.922312 5.333484 7.787594 6.409634 7.568116 39 H 8.795617 7.042530 9.686072 8.119181 9.389366 40 H 11.140717 10.255897 12.380695 11.587571 12.590577 41 H 11.208406 9.504662 12.145451 10.585478 11.866435 42 H 9.152776 8.599493 10.284840 9.794081 10.582076 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590793 8.255301 10.319903 9.086036 10.091658 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409500 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387708 3.255228 0.000000 34 H 10.013995 2.600324 1.779291 0.000000 35 H 8.253212 3.058780 4.263545 4.742528 0.000000 36 H 9.983786 2.497023 4.715377 4.521865 1.776177 37 H 9.030454 2.473889 4.856452 4.871169 1.774211 38 H 8.739407 4.031682 2.596255 3.461022 3.486424 39 H 10.539908 4.317396 4.524859 4.582936 3.537713 40 H 13.949301 4.492490 6.144176 4.647853 6.435125 41 H 13.012465 5.803932 6.595763 6.117200 5.550288 42 H 11.860626 4.892956 3.583634 2.543196 6.828782 43 H 6.630069 5.142329 4.653334 5.377855 5.923686 44 H 11.080690 6.955248 4.765037 5.186626 7.111199 45 H 4.579365 6.841122 5.852266 7.031730 6.730744 46 H 4.595075 5.569001 4.603932 6.095361 3.760391 47 H 2.674790 8.952424 7.677645 9.100717 8.212680 48 H 2.674674 8.044446 6.794605 8.420397 6.039904 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983571 4.817236 0.000000 39 H 3.164090 4.705037 2.406571 0.000000 40 H 4.929346 6.131876 6.047392 4.950192 0.000000 41 H 4.515274 6.282799 4.761514 2.498849 4.299288 42 H 6.394269 7.166112 4.506690 5.344266 4.655065 43 H 6.816020 5.599292 6.650652 8.332478 9.349273 44 H 7.244547 8.325995 3.662061 4.639137 7.108601 45 H 8.028957 6.785740 7.414483 9.288299 11.167953 46 H 5.482137 4.845356 4.478954 6.044096 9.511424 47 H 9.751567 8.559786 8.797384 10.735304 13.276248 48 H 7.808072 7.139014 6.533361 8.108676 11.938657 41 42 43 44 45 41 H 0.000000 42 H 6.217701 0.000000 43 H 10.473612 7.597077 0.000000 44 H 5.766185 4.166474 9.281423 0.000000 45 H 11.638150 9.138482 2.245586 10.004376 0.000000 46 H 8.497665 8.098902 4.796304 7.573848 4.297090 47 H 13.190350 11.064147 4.696871 11.209089 2.451697 48 H 10.539247 10.243417 6.345036 9.119090 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760684 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2643572492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000382 -0.000002918 -0.000001916 2 9 0.000000291 -0.000002230 -0.000000755 3 9 -0.000000126 0.000001185 -0.000000227 4 8 -0.000000169 0.000001345 0.000000565 5 7 -0.000000086 -0.000001034 0.000002815 6 7 0.000000096 -0.000000194 -0.000001200 7 7 -0.000000171 0.000000348 0.000003341 8 7 -0.000000054 -0.000001226 0.000004850 9 7 -0.000000180 0.000002485 -0.000000035 10 6 -0.000000007 0.000000016 0.000000046 11 6 0.000000150 -0.000000376 -0.000001540 12 6 0.000000114 -0.000001365 0.000001198 13 6 -0.000000027 0.000000350 -0.000000021 14 6 0.000000035 0.000001023 -0.000002654 15 6 0.000000226 -0.000000978 -0.000001572 16 6 0.000000136 -0.000000812 -0.000000330 17 6 -0.000000244 0.000001785 0.000000277 18 6 0.000000211 -0.000001030 -0.000001455 19 6 0.000000080 -0.000000557 -0.000000477 20 6 -0.000000240 0.000002099 0.000000243 21 6 -0.000000102 -0.000001727 0.000003554 22 6 0.000000412 -0.000002562 -0.000001711 23 6 -0.000000101 0.000000926 -0.000000196 24 6 0.000000096 -0.000000311 -0.000001103 25 6 -0.000000338 0.000000183 0.000004806 26 6 0.000000131 -0.000001154 -0.000001150 27 6 -0.000000042 0.000001236 -0.000000654 28 6 0.000000135 -0.000000401 -0.000000956 29 6 -0.000000155 0.000001935 -0.000000339 30 6 0.000000004 0.000001166 -0.000000625 31 6 -0.000000530 0.000001759 -0.000000060 32 1 0.000000255 -0.000001282 -0.000001999 33 1 0.000000103 -0.000001397 0.000001341 34 1 0.000000216 -0.000002385 0.000000812 35 1 -0.000000097 0.000001931 -0.000002261 36 1 -0.000000017 0.000001445 -0.000002711 37 1 0.000000133 0.000000686 -0.000003818 38 1 -0.000000267 0.000001414 0.000001696 39 1 -0.000000341 0.000002690 0.000000608 40 1 0.000000208 -0.000001472 -0.000000792 41 1 -0.000000396 0.000003227 0.000000493 42 1 0.000000179 -0.000002912 0.000003122 43 1 0.000000519 -0.000003490 -0.000001805 44 1 -0.000000422 0.000001011 0.000005648 45 1 0.000000353 -0.000002344 -0.000001418 46 1 -0.000000164 0.000001855 -0.000000612 47 1 0.000000171 -0.000001076 -0.000000928 48 1 -0.000000361 0.000003137 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000038 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.14D-11 DEPred=-1.07D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.59613541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32829 0.67171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 -0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 -0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 -0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 -0.00000 0.00000 0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 -0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 -0.00000 -0.00000 0.00000 0.00000 2.94787 R17 2.92115 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 -0.00000 -0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 -0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 0.00000 0.00000 -0.00000 -0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 -0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 -0.00000 0.00000 -0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 0.00000 0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 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0.00000 1.92677 A55 2.14387 -0.00000 -0.00000 0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 -0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 -0.00000 -0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06894 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 -0.00000 0.00000 -0.00000 -0.00000 2.08475 A62 2.12949 0.00000 -0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 -0.00000 0.00000 -0.00000 2.12501 A64 2.08570 0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 -0.00000 -0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 0.00000 0.00000 -0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 -0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 -0.00000 0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 -0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 -0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 -0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 -0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 -0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 -0.00000 -0.00000 2.09579 A84 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A85 3.14165 0.00000 -0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 -0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D5 -2.81115 0.00000 -0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 -0.00000 0.00000 0.00000 -0.73110 D7 1.39008 -0.00000 -0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00000 -0.98433 D11 1.10212 0.00000 0.00000 -0.00001 -0.00000 1.10211 D12 -3.12183 -0.00000 0.00000 -0.00001 -0.00000 -3.12184 D13 2.11273 -0.00000 0.00000 -0.00001 -0.00000 2.11272 D14 -2.08401 0.00000 0.00000 -0.00001 -0.00000 -2.08402 D15 -0.02478 -0.00000 0.00000 -0.00001 -0.00000 -0.02478 D16 -0.00519 -0.00000 0.00000 -0.00000 -0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13940 D18 -3.10595 -0.00000 -0.00000 0.00000 0.00000 -3.10595 D19 0.04302 -0.00000 -0.00000 0.00000 0.00000 0.04303 D20 -0.00817 -0.00000 0.00000 -0.00000 -0.00000 -0.00817 D21 -3.12416 -0.00000 -0.00000 -0.00000 -0.00000 -3.12416 D22 0.00516 -0.00000 0.00000 -0.00000 0.00000 0.00516 D23 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13787 D24 0.00519 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.14005 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 -0.00000 0.00000 0.00000 3.13803 D101 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D102 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D103 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D105 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D106 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 -0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 -0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 -0.00000 0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14128 0.00000 0.00000 -0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 -0.00000 0.00000 -0.00000 3.14127 D124 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.364860D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699200 2.560513 2 9 0 -3.564200 -1.141132 1.726121 3 9 0 -6.997827 -1.095855 -1.446820 4 8 0 -0.865134 0.299096 -1.248623 5 7 0 -2.138678 2.031013 0.744894 6 7 0 1.551829 -1.018687 0.226080 7 7 0 -1.836897 2.740393 -0.362837 8 7 0 -3.519347 3.728121 0.763287 9 7 0 8.662025 0.908798 -1.677660 10 6 0 -1.555350 -0.206458 -0.134780 11 6 0 -0.883256 -1.559377 0.254232 12 6 0 -1.436219 0.798078 1.034075 13 6 0 -3.029948 -0.451157 -0.476842 14 6 0 -0.800262 -2.502914 -0.946766 15 6 0 0.480487 -1.380400 0.864383 16 6 0 -3.962136 -0.902166 0.458143 17 6 0 -3.507677 -0.230949 -1.770222 18 6 0 2.651606 -0.963629 1.052159 19 6 0 -5.296487 -1.126411 0.164187 20 6 0 -4.838471 -0.441994 -2.116403 21 6 0 -3.143241 2.630368 1.400113 22 6 0 2.402605 -1.301819 2.359316 23 6 0 -5.711752 -0.886718 -1.136785 24 6 0 3.948690 -0.565169 0.487653 25 6 0 -2.694752 3.745798 -0.308732 26 6 0 5.110007 -0.509835 1.272883 27 6 0 4.036713 -0.229518 -0.871120 28 6 0 6.322522 -0.131810 0.722075 29 6 0 5.244355 0.149994 -1.433812 30 6 0 6.396691 0.200986 -0.638266 31 6 0 7.645459 0.591198 -1.211229 32 1 0 -1.524015 -2.012517 1.016876 33 1 0 -0.379402 1.029942 1.189488 34 1 0 -1.852701 0.390283 1.955061 35 1 0 -0.145846 -2.084466 -1.712887 36 1 0 -1.791231 -2.664033 -1.378796 37 1 0 -0.399248 -3.470732 -0.634982 38 1 0 -1.068405 1.252696 -1.303741 39 1 0 -2.801786 0.108813 -2.519679 40 1 0 -5.983363 -1.475463 0.925904 41 1 0 -5.196849 -0.267905 -3.124660 42 1 0 -3.555721 2.243197 2.321504 43 1 0 3.085090 -1.341513 3.196204 44 1 0 -2.716499 4.514509 -1.069124 45 1 0 5.073560 -0.764675 2.326783 46 1 0 3.139895 -0.270798 -1.478741 47 1 0 7.214252 -0.092826 1.338412 48 1 0 5.301322 0.407657 -2.486066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430601 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595128 4.267119 6.292463 0.000000 5 N 5.055916 3.613505 6.179988 2.931819 0.000000 6 N 2.560020 5.332811 8.712128 3.122981 4.815566 7 N 5.912203 4.734295 6.521274 2.772881 1.349577 8 N 7.136058 4.963737 6.344694 4.780256 2.187867 9 N 9.345860 12.855680 15.789329 9.556285 11.125795 10 C 3.848766 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653924 2.961041 6.377563 2.405376 1.448173 13 C 5.008007 2.369501 4.135282 2.417632 2.906574 14 C 3.918414 4.078986 6.374926 2.818969 5.020913 15 C 1.746932 4.142383 7.832485 3.015990 4.302562 16 C 5.222131 1.350269 3.589125 3.734635 3.465655 17 C 6.248917 3.613314 3.610235 2.745186 3.649170 18 C 2.535307 6.254756 9.968648 4.388113 5.657659 19 C 6.530303 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646683 21 C 5.937868 3.808897 6.070223 4.200048 1.340778 22 C 1.710430 6.002459 10.143827 5.124283 5.859811 23 C 7.489976 3.587887 1.339347 4.990828 4.982040 24 C 3.975775 7.636035 11.128793 5.189847 6.622868 25 C 7.053727 5.364573 6.576725 4.013807 2.088021 26 C 4.698072 8.708951 12.423359 6.535647 7.699228 27 C 4.973002 8.083970 11.083459 4.944699 6.771776 28 C 6.072588 9.988699 13.530159 7.465369 8.733283 29 C 6.289889 9.446841 12.305419 6.114113 7.924277 30 C 6.761257 10.325257 13.481420 7.288091 8.838249 31 C 8.185532 11.716887 14.742032 8.515687 10.081112 32 H 2.767225 2.329097 6.072289 3.303053 4.099014 33 H 3.256710 3.891589 7.434560 2.591227 2.072404 34 H 3.393045 2.308002 6.344582 3.353684 2.058709 35 H 4.383498 4.939817 6.928044 2.532643 5.191265 36 H 4.786748 3.886278 5.438056 3.107206 5.164711 37 H 3.830538 4.584622 7.059771 3.847753 5.932863 38 H 5.192020 4.597767 6.379202 0.976581 2.438886 39 H 6.457623 4.491152 4.495443 2.324309 3.846037 40 H 6.933700 2.569917 2.608268 5.837285 5.206702 41 H 8.351584 5.192123 2.596954 4.754446 5.441589 42 H 5.843723 3.436311 6.098986 4.874894 2.130430 43 H 2.445228 6.812808 11.103299 6.168659 6.683607 44 H 7.988073 6.365396 7.067434 4.607547 3.129264 45 H 4.428416 8.666800 12.651805 7.013076 7.895228 46 H 4.905286 7.481545 10.171291 4.051913 6.173024 47 H 6.770905 10.836248 14.517120 8.492517 9.609384 48 H 7.114108 9.936737 12.434213 6.290329 8.272121 6 7 8 9 10 6 N 0.000000 7 N 5.095191 0.000000 8 N 6.966894 2.252643 0.000000 9 N 7.608831 10.738290 12.739413 0.000000 10 C 3.231795 2.969042 4.488288 10.393220 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589139 2.425797 3.605261 10.456591 1.545803 13 C 4.669997 3.409158 4.386776 11.831893 1.533403 14 C 3.018416 5.376602 7.010243 10.085082 2.550135 15 C 1.298477 4.884390 6.488905 8.867918 2.553644 16 C 5.520077 4.296380 4.661409 12.930997 2.574527 17 C 5.495849 3.687968 4.700323 12.223308 2.546930 18 C 1.376571 5.989044 7.757360 6.861708 4.436283 19 C 6.849443 5.215236 5.204194 14.225841 3.864169 20 C 6.830501 4.712963 5.236655 13.574997 3.842030 21 C 6.061159 2.196960 1.323656 12.320747 3.595119 22 C 2.314019 6.459332 7.932032 7.769449 4.804762 23 C 7.391510 5.363714 5.451023 14.495582 4.329254 24 C 2.453373 6.717372 8.618578 5.392281 5.550725 25 C 6.404669 1.322755 1.352588 11.785538 4.116895 26 C 3.743709 7.842132 9.627342 4.830638 6.819130 27 C 2.828654 6.601365 8.684944 4.831126 5.640381 28 C 4.877712 8.717953 10.571810 3.509255 7.924685 29 C 4.213763 7.615857 9.717649 3.509376 6.931849 30 C 5.070244 8.620697 10.617573 2.590961 7.978374 31 C 6.464512 9.759810 11.764009 1.162684 9.297843 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975683 2.731235 4.161860 9.485917 2.159913 34 H 4.070062 3.300896 3.916529 11.136651 2.193617 35 H 2.788831 5.287868 7.162270 9.302659 2.829140 36 H 4.056950 5.499279 6.959493 11.051018 2.764577 37 H 3.249716 6.381141 7.969546 10.118010 3.498893 38 H 3.790140 1.920709 4.050611 9.743683 1.932024 39 H 5.269195 3.536692 4.938841 11.522498 2.709380 40 H 7.581393 6.052063 5.759783 15.064881 4.726809 41 H 7.572040 5.288365 5.822231 13.983807 4.712078 42 H 6.412313 3.226026 2.152757 12.924676 4.004451 43 H 3.358086 7.318106 8.674034 7.740843 5.823872 44 H 7.107210 2.102387 2.149581 11.951665 4.950637 45 H 4.108536 8.202071 9.821802 5.631443 7.093190 46 H 2.446979 5.922919 8.084773 5.650215 4.884229 47 H 5.844444 9.635594 11.407917 3.492276 8.893206 48 H 4.842405 7.804097 9.969352 3.492705 7.274588 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524066 2.526545 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906600 3.871115 2.486086 0.000000 16 C 3.154839 3.098836 1.395199 3.812298 4.486718 17 C 3.570816 3.635095 1.396263 3.629050 4.916080 18 C 3.672444 4.451320 5.905974 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831668 5.824794 20 C 4.744701 4.799855 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431821 22 C 3.910831 4.571915 6.187088 4.757223 2.436296 23 C 5.069691 5.082455 2.795945 5.174063 6.526272 24 C 4.938687 5.581600 7.045895 5.325876 3.582590 25 C 5.634121 3.475067 4.213674 6.560684 6.142983 26 C 6.169148 6.679876 8.326094 6.620460 4.728341 27 C 5.219295 5.885466 7.081121 5.345127 4.121073 28 C 7.360710 7.820492 9.434409 7.690333 5.975667 29 C 6.581721 7.151262 8.351123 6.619103 5.506200 30 C 7.542748 8.031670 9.450549 7.694308 6.305569 31 C 8.916924 9.357407 10.751286 8.998538 7.715711 32 H 1.094319 2.812018 2.633794 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762937 1.089940 2.829856 4.230700 3.125487 35 H 2.165422 4.185681 3.537449 1.091009 2.744144 36 H 2.170591 4.234878 2.691609 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718735 38 H 3.220142 2.409844 2.726633 3.782055 3.746068 39 H 3.762738 3.868983 2.130447 3.647091 4.943981 40 H 5.144830 5.084999 3.426304 5.605987 6.464842 41 H 5.629556 5.707341 3.426366 5.391518 7.027252 42 H 5.086772 2.870215 3.920041 6.387466 5.616461 43 H 4.944738 5.449301 7.188720 5.797329 3.496120 44 H 6.481060 4.458074 5.010678 7.275381 6.979192 45 H 6.356939 6.818395 8.580528 6.945458 4.859429 46 H 4.566112 5.328936 6.253263 4.559625 3.714014 47 H 8.300352 8.701550 10.409956 8.675425 6.872127 48 H 7.044676 7.611720 8.613048 6.933268 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640649 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424726 0.000000 21 C 3.746558 4.286137 6.827748 4.503041 4.967806 22 C 6.654631 7.289121 1.372965 8.007833 8.555966 23 C 2.367528 2.385208 8.645411 1.386515 1.385659 24 C 7.918055 7.797891 1.469647 9.267843 9.165723 25 C 4.878312 4.314083 7.253569 5.543564 5.039921 26 C 9.117100 9.143454 2.509658 10.483535 10.510189 27 C 8.136399 7.597777 2.481219 9.433181 8.964640 28 C 10.316846 10.141706 3.778426 11.674838 11.520458 29 C 9.457590 8.766776 3.760659 10.737419 10.123229 30 C 10.474939 9.978196 4.270776 11.795606 11.350206 31 C 11.821726 11.197359 5.699034 13.127678 12.559273 32 H 2.736695 3.857048 4.305487 3.967847 4.823858 33 H 4.135685 4.487297 3.630453 5.466153 5.742718 34 H 2.891523 4.123422 4.789268 4.167404 5.117063 35 H 4.547007 3.839365 4.089926 5.565104 4.988113 36 H 3.345348 3.003215 5.342257 4.126972 3.842811 37 H 4.526215 4.631122 4.294149 5.487938 5.574456 38 H 4.015139 2.892897 4.929588 5.068692 4.212575 39 H 3.352001 1.084161 6.606636 3.866839 2.148047 40 H 2.152401 3.866126 8.651046 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781833 7.101118 4.363318 5.343287 43 H 7.573203 8.328464 2.219827 8.915730 9.582053 44 H 5.764072 4.861777 7.957788 6.324348 5.492402 45 H 9.227921 9.524072 2.744105 10.599319 10.867124 46 H 7.388437 6.654079 2.669063 8.637351 8.005639 47 H 11.240176 11.164338 4.653813 12.608160 12.542958 48 H 9.807939 8.861079 4.628224 11.031354 10.182041 21 22 23 24 25 21 C 0.000000 22 C 6.865755 0.000000 23 C 5.040138 8.845215 0.000000 24 C 7.831956 2.536957 9.801343 0.000000 25 C 2.089372 7.653755 5.590005 7.959521 0.000000 26 C 8.831374 3.022846 11.093196 1.402964 9.029185 27 C 8.055383 3.775693 9.774204 1.402382 7.837859 28 C 9.883827 4.406271 12.200368 2.424425 9.869632 29 C 9.194300 4.956927 11.009054 2.425332 8.787777 30 C 10.053218 5.215040 12.167416 2.801321 9.763637 31 C 11.285982 6.619655 13.438931 4.229597 10.848316 32 H 4.932053 4.210176 4.841779 5.685542 6.023790 33 H 3.200709 3.813813 6.125282 4.665761 3.870579 34 H 2.644134 4.597202 5.107104 6.059894 4.134403 35 H 6.395687 4.867235 5.722394 4.890385 6.516175 36 H 6.130331 5.780776 4.311369 6.390270 6.561045 37 H 6.992462 4.639007 5.928881 5.348566 7.579846 38 H 3.676106 5.656098 5.115235 5.628940 3.138567 39 H 4.673285 7.271875 3.372147 7.420729 4.257628 40 H 5.014879 8.509365 2.162193 9.983304 6.292921 41 H 5.752466 9.428398 2.144692 9.837584 5.504521 42 H 1.081204 6.933270 5.138540 8.219861 3.149161 43 H 7.602230 1.080621 9.816621 2.946992 8.460016 44 H 3.135160 8.472846 6.176518 8.523581 1.081474 45 H 8.938728 2.724625 11.328466 2.165072 9.361462 46 H 7.495490 4.041941 8.879637 2.146511 7.179489 47 H 10.709681 5.065161 13.184780 3.407462 10.753440 48 H 9.557901 5.899373 11.170665 3.408667 8.934269 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137207 8.074163 7.516193 8.389080 33 H 5.701884 5.033331 6.817913 6.267588 7.067057 34 H 7.053714 6.561757 8.284148 7.868317 8.649488 35 H 6.246461 4.652226 7.182040 5.841657 7.013052 36 H 7.700588 6.336366 8.755501 7.577680 8.706250 37 H 6.539017 5.498998 7.627070 6.752632 7.724397 38 H 6.922303 5.333512 7.787592 6.409665 7.568131 39 H 8.795608 7.042534 9.686066 8.119187 9.389366 40 H 11.140722 10.255906 12.380701 11.587580 12.590586 41 H 11.208399 9.504662 12.145444 10.585478 11.866431 42 H 9.152794 8.599548 10.284869 9.794143 10.582125 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590789 8.255354 10.319912 9.086098 10.091697 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146586 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788924 0.000000 33 H 8.387750 3.255224 0.000000 34 H 10.014031 2.600322 1.779291 0.000000 35 H 8.253198 3.058780 4.263551 4.742529 0.000000 36 H 9.983773 2.497023 4.715378 4.521861 1.776177 37 H 9.030429 2.473889 4.856454 4.871169 1.774211 38 H 8.739426 4.031682 2.596254 3.461022 3.486426 39 H 10.539909 4.317402 4.524858 4.582934 3.537711 40 H 13.949309 4.492493 6.144176 4.647853 6.435115 41 H 13.012462 5.803939 6.595762 6.117198 5.550282 42 H 11.860681 4.892953 3.583637 2.543196 6.828779 43 H 6.630068 5.142331 4.653322 5.377856 5.923690 44 H 11.080738 6.955249 4.765035 5.186626 7.111200 45 H 4.579365 6.841123 5.852255 7.031728 6.730749 46 H 4.595074 5.568999 4.604001 6.095412 3.760361 47 H 2.674790 8.952424 7.677654 9.100730 8.212679 48 H 2.674674 8.044443 6.794672 8.420449 6.039878 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983576 4.817237 0.000000 39 H 3.164097 4.705041 2.406571 0.000000 40 H 4.929332 6.131868 6.047394 4.950192 0.000000 41 H 4.515275 6.282800 4.761515 2.498849 4.299288 42 H 6.394260 7.166109 4.506688 5.344255 4.655059 43 H 6.816025 5.599301 6.650635 8.332471 9.349281 44 H 7.244549 8.325996 3.662061 4.639132 7.108608 45 H 8.028962 6.785752 7.414461 9.288286 11.167956 46 H 5.482114 4.845311 4.479001 6.044108 9.511434 47 H 9.751566 8.559784 8.797375 10.735294 13.276253 48 H 7.808049 7.138971 6.533407 8.108687 11.938668 41 42 43 44 45 41 H 0.000000 42 H 6.217688 0.000000 43 H 10.473609 7.597080 0.000000 44 H 5.766182 4.166474 9.281404 0.000000 45 H 11.638141 9.138480 2.245585 10.004349 0.000000 46 H 8.497669 8.098970 4.796305 7.573923 4.297090 47 H 13.190341 11.064167 4.696870 11.209085 2.451697 48 H 10.539250 10.243493 6.345035 9.119178 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760688 0.0622959 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2639385883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2453 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1626 990. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000523 -0.000002898 -0.000001985 2 9 0.000000291 -0.000002219 -0.000000727 3 9 -0.000000132 0.000001187 -0.000000233 4 8 -0.000000274 0.000001370 0.000000577 5 7 -0.000000032 -0.000000849 0.000002542 6 7 0.000000071 -0.000000111 -0.000001357 7 7 -0.000000308 0.000000177 0.000003659 8 7 -0.000000289 -0.000001017 0.000004930 9 7 -0.000000289 0.000002471 0.000000017 10 6 0.000000009 0.000000026 0.000000070 11 6 0.000000088 -0.000000347 -0.000001598 12 6 0.000000010 -0.000001216 0.000001265 13 6 -0.000000050 0.000000311 0.000000010 14 6 0.000000030 0.000000977 -0.000002649 15 6 0.000000137 -0.000001048 -0.000001450 16 6 0.000000154 -0.000000782 -0.000000466 17 6 -0.000000187 0.000001771 0.000000352 18 6 0.000000244 -0.000001111 -0.000001176 19 6 0.000000101 -0.000000547 -0.000000482 20 6 -0.000000235 0.000002101 0.000000216 21 6 0.000000149 -0.000002012 0.000003625 22 6 0.000000301 -0.000002616 -0.000001677 23 6 -0.000000107 0.000000913 -0.000000132 24 6 0.000000113 -0.000000331 -0.000001048 25 6 -0.000000108 0.000000069 0.000004610 26 6 0.000000307 -0.000001146 -0.000001111 27 6 -0.000000134 0.000001248 -0.000000782 28 6 0.000000079 -0.000000465 -0.000000854 29 6 -0.000000174 0.000001986 -0.000000445 30 6 -0.000000118 0.000001130 -0.000000466 31 6 -0.000000144 0.000001855 -0.000000253 32 1 0.000000266 -0.000001282 -0.000002004 33 1 0.000000059 -0.000001411 0.000001333 34 1 0.000000245 -0.000002382 0.000000791 35 1 -0.000000092 0.000001939 -0.000002261 36 1 -0.000000004 0.000001441 -0.000002705 37 1 0.000000144 0.000000676 -0.000003818 38 1 -0.000000238 0.000001396 0.000001653 39 1 -0.000000346 0.000002678 0.000000588 40 1 0.000000212 -0.000001460 -0.000000793 41 1 -0.000000396 0.000003225 0.000000476 42 1 0.000000152 -0.000002889 0.000003148 43 1 0.000000476 -0.000003472 -0.000001890 44 1 -0.000000458 0.000001069 0.000005616 45 1 0.000000344 -0.000002381 -0.000001455 46 1 -0.000000190 0.000001896 -0.000000597 47 1 0.000000171 -0.000001109 -0.000000951 48 1 -0.000000371 0.000003192 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000041 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= 6.55D-11 DEPred=-1.36D-11 R=-4.80D+00 Trust test=-4.80D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.44199159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49753 0.50247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 -0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 -0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 -0.00000 0.00000 2.55164 R4 2.53100 0.00000 -0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 -0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 -0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 -0.00000 -0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 -0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 -0.00000 -0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 -0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 -0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 0.00000 -0.00000 0.00000 -0.00000 2.50135 R14 2.55602 0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 -0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 -0.00000 -0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 -0.00000 -0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 0.00000 0.00000 2.61656 R30 2.62896 -0.00000 -0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 0.00000 0.00000 -0.00000 0.00000 2.04870 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 -0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 -0.00000 0.00000 0.00000 2.65012 R42 2.04369 0.00000 0.00000 0.00000 0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 0.00000 2.61608 R44 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R45 2.61783 0.00000 0.00000 -0.00000 0.00000 2.61783 R46 2.04858 -0.00000 -0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 -0.00000 0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 0.00000 0.00000 -0.00000 0.00000 2.69905 A1 1.56380 0.00000 -0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 -0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 -0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 0.00000 0.00000 1.95554 A7 1.79356 0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 -0.00000 -0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 -0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 -0.00000 -0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 -0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 -0.00000 -0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 0.00000 -0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 -0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 0.00000 -0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 -0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 -0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 -0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89949 0.00000 -0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89636 A35 1.89111 -0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 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0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14128 D120 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.225453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699233 2.560505 2 9 0 -3.564195 -1.141114 1.726129 3 9 0 -6.997837 -1.095844 -1.446796 4 8 0 -0.865137 0.299079 -1.248638 5 7 0 -2.138661 2.031013 0.744878 6 7 0 1.551825 -1.018690 0.226079 7 7 0 -1.836887 2.740383 -0.362860 8 7 0 -3.519318 3.728131 0.763275 9 7 0 8.662013 0.908845 -1.677639 10 6 0 -1.555348 -0.206466 -0.134788 11 6 0 -0.883259 -1.559385 0.254228 12 6 0 -1.436206 0.798076 1.034061 13 6 0 -3.029949 -0.451160 -0.476841 14 6 0 -0.800269 -2.502927 -0.946768 15 6 0 0.480484 -1.380413 0.864379 16 6 0 -3.962136 -0.902156 0.458151 17 6 0 -3.507683 -0.230959 -1.770221 18 6 0 2.651602 -0.963641 1.052159 19 6 0 -5.296489 -1.126396 0.164203 20 6 0 -4.838480 -0.442000 -2.116394 21 6 0 -3.143213 2.630380 1.400105 22 6 0 2.402603 -1.301849 2.359311 23 6 0 -5.711758 -0.886711 -1.136768 24 6 0 3.948685 -0.565171 0.487657 25 6 0 -2.694734 3.745794 -0.308753 26 6 0 5.110004 -0.509850 1.272885 27 6 0 4.036705 -0.229494 -0.871111 28 6 0 6.322517 -0.131813 0.722081 29 6 0 5.244344 0.150030 -1.433799 30 6 0 6.396682 0.201009 -0.638253 31 6 0 7.645449 0.591234 -1.211212 32 1 0 -1.524020 -2.012520 1.016873 33 1 0 -0.379387 1.029935 1.189466 34 1 0 -1.852684 0.390288 1.955052 35 1 0 -0.145851 -2.084484 -1.712889 36 1 0 -1.791238 -2.664043 -1.378797 37 1 0 -0.399259 -3.470745 -0.634980 38 1 0 -1.068405 1.252679 -1.303761 39 1 0 -2.801794 0.108793 -2.519683 40 1 0 -5.983364 -1.475438 0.925927 41 1 0 -5.196862 -0.267917 -3.124651 42 1 0 -3.555685 2.243218 2.321503 43 1 0 3.085089 -1.341550 3.196198 44 1 0 -2.716485 4.514501 -1.069150 45 1 0 5.073560 -0.764709 2.326780 46 1 0 3.139886 -0.270765 -1.478730 47 1 0 7.214248 -0.092839 1.338417 48 1 0 5.301309 0.407712 -2.486048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744708 4.675404 0.000000 4 O 4.595142 4.267119 6.292462 0.000000 5 N 5.055933 3.613501 6.179989 2.931819 0.000000 6 N 2.560020 5.332804 8.712128 3.122981 4.815551 7 N 5.912224 4.734288 6.521270 2.772881 1.349577 8 N 7.136073 4.963733 6.344702 4.780258 2.187867 9 N 9.345861 12.855665 15.789331 9.556278 11.125754 10 C 3.848775 2.893449 5.668601 1.404503 2.473940 11 C 2.830175 3.086885 6.363679 2.390151 3.835066 12 C 3.653939 2.961039 6.377564 2.405376 1.448173 13 C 5.008009 2.369501 4.135282 2.417631 2.906575 14 C 3.918406 4.078995 6.374932 2.818966 5.020914 15 C 1.746932 4.142379 7.832483 3.015996 4.302561 16 C 5.222130 1.350269 3.589125 3.734635 3.465654 17 C 6.248920 3.613314 3.610235 2.745185 3.649173 18 C 2.535307 6.254747 9.968647 4.388118 5.657649 19 C 6.530299 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133963 4.646687 21 C 5.937881 3.808895 6.070232 4.200051 1.340778 22 C 1.710429 6.002452 10.143824 5.124294 5.859816 23 C 7.489973 3.587887 1.339347 4.990827 4.982042 24 C 3.975775 7.636025 11.128794 5.189848 6.622847 25 C 7.053747 5.364567 6.576724 4.013808 2.088021 26 C 4.698072 8.708940 12.423359 6.535652 7.699215 27 C 4.973002 8.083958 11.083460 4.944691 6.771739 28 C 6.072588 9.988687 13.530159 7.465372 8.733262 29 C 6.289889 9.446828 12.305420 6.114104 7.924235 30 C 6.761257 10.325244 13.481421 7.288087 8.838215 31 C 8.185532 11.716873 14.742033 8.515681 10.081074 32 H 2.767222 2.329100 6.072283 3.303053 4.099016 33 H 3.256733 3.891588 7.434561 2.591227 2.072404 34 H 3.393055 2.308000 6.344584 3.353684 2.058709 35 H 4.383491 4.939825 6.928053 2.532641 5.191265 36 H 4.786741 3.886291 5.438064 3.107201 5.164712 37 H 3.830523 4.584630 7.059775 3.847752 5.932864 38 H 5.192038 4.597765 6.379199 0.976581 2.438888 39 H 6.457627 4.491152 4.495443 2.324308 3.846042 40 H 6.933693 2.569917 2.608268 5.837284 5.206700 41 H 8.351584 5.192123 2.596954 4.754445 5.441593 42 H 5.843731 3.436312 6.099002 4.874898 2.130430 43 H 2.445228 6.812800 11.103295 6.168672 6.683615 44 H 7.988094 6.365389 7.067430 4.607547 3.129264 45 H 4.428416 8.666791 12.651804 7.013086 7.895226 46 H 4.905286 7.481532 10.171292 4.051897 6.172979 47 H 6.770905 10.836237 14.517120 8.492521 9.609367 48 H 7.114108 9.936722 12.434215 6.290313 8.272069 6 7 8 9 10 6 N 0.000000 7 N 5.095180 0.000000 8 N 6.966878 2.252643 0.000000 9 N 7.608831 10.738253 12.739359 0.000000 10 C 3.231789 2.969040 4.488290 10.393208 0.000000 11 C 2.494550 4.447270 5.930073 10.046716 1.559945 12 C 3.589123 2.425797 3.605261 10.456558 1.545803 13 C 4.669994 3.409154 4.386780 11.831886 1.533403 14 C 3.018423 5.376600 7.010247 10.085095 2.550135 15 C 1.298477 4.884392 6.488903 8.867918 2.553645 16 C 5.520073 4.296374 4.661410 12.930988 2.574527 17 C 5.495849 3.687967 4.700333 12.223307 2.546930 18 C 1.376571 5.989041 7.757347 6.861708 4.436281 19 C 6.849441 5.215230 5.204196 14.225835 3.864169 20 C 6.830502 4.712961 5.236666 13.574999 3.842030 21 C 6.061141 2.196960 1.323656 12.320696 3.595122 22 C 2.314018 6.459345 7.932035 7.769450 4.804766 23 C 7.391510 5.363709 5.451030 14.495581 4.329254 24 C 2.453373 6.717359 8.618554 5.392281 5.550719 25 C 6.404657 1.322755 1.352588 11.785493 4.116895 26 C 3.743709 7.842128 9.627325 4.830638 6.819128 27 C 2.828654 6.601331 8.684901 4.831126 5.640369 28 C 4.877712 8.717940 10.571782 3.509255 7.924680 29 C 4.213763 7.615818 9.717599 3.509376 6.931835 30 C 5.070244 8.620669 10.617530 2.590961 7.978365 31 C 6.464512 9.759777 11.763960 1.162684 9.297832 32 H 3.327744 4.958996 6.082812 10.933895 2.142228 33 H 2.975662 2.731237 4.161859 9.485878 2.159913 34 H 4.070043 3.300896 3.916529 11.136616 2.193617 35 H 2.788838 5.287866 7.162273 9.302673 2.829141 36 H 4.056955 5.499276 6.959499 11.051032 2.764577 37 H 3.249727 6.381139 7.969548 10.118034 3.498893 38 H 3.790137 1.920709 4.050614 9.743667 1.932024 39 H 5.269197 3.536693 4.938853 11.522500 2.709380 40 H 7.581390 6.052056 5.759783 15.064874 4.726809 41 H 7.572043 5.288364 5.822244 13.983813 4.712078 42 H 6.412293 3.226026 2.152757 12.924621 4.004455 43 H 3.358086 7.318123 8.674040 7.740843 5.823877 44 H 7.107201 2.102387 2.149581 11.951621 4.950636 45 H 4.108536 8.202080 9.821798 5.631443 7.093192 46 H 2.446979 5.922875 8.084723 5.650216 4.884213 47 H 5.844445 9.635587 11.407894 3.492276 8.893203 48 H 4.842405 7.804045 9.969290 3.492706 7.274571 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066277 0.000000 15 C 1.504697 2.906597 3.871115 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812305 4.486716 17 C 3.570814 3.635097 1.396263 3.629050 4.916080 18 C 3.672445 4.451309 5.905972 4.275573 2.218719 19 C 4.435333 4.400232 2.450324 4.831676 5.824791 20 C 4.744699 4.799857 2.441106 4.682157 6.169036 21 C 4.896382 2.530849 3.609936 6.111304 5.431817 22 C 3.910831 4.571917 6.187088 4.757220 2.436296 23 C 5.069691 5.082456 2.795945 5.174068 6.526270 24 C 4.938687 5.581581 7.045891 5.325883 3.582590 25 C 5.634121 3.475067 4.213674 6.560685 6.142984 26 C 6.169148 6.679863 8.326093 6.620464 4.728341 27 C 5.219296 5.885434 7.081115 5.345142 4.121073 28 C 7.360711 7.820473 9.434407 7.690340 5.975667 29 C 6.581722 7.151227 8.351116 6.619119 5.506200 30 C 7.542749 8.031641 9.450543 7.694320 6.305569 31 C 8.916925 9.357376 10.751280 8.998551 7.715711 32 H 1.094319 2.812020 2.633790 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149910 2.579697 34 H 2.762936 1.089940 2.829857 4.230701 3.125480 35 H 2.165422 4.185678 3.537455 1.091009 2.744144 36 H 2.170591 4.234879 2.691614 1.092990 3.440969 37 H 2.162925 4.699339 4.007922 1.093020 2.718734 38 H 3.220142 2.409845 2.726631 3.782053 3.746074 39 H 3.762736 3.868985 2.130447 3.647088 4.943983 40 H 5.144831 5.084998 3.426304 5.605996 6.464839 41 H 5.629554 5.707343 3.426366 5.391519 7.027252 42 H 5.086774 2.870215 3.920050 6.387472 5.616455 43 H 4.944737 5.449306 7.188721 5.797324 3.496120 44 H 6.481060 4.458074 5.010676 7.275381 6.979195 45 H 6.356940 6.818392 8.580529 6.945458 4.859429 46 H 4.566112 5.328898 6.253254 4.559644 3.714014 47 H 8.300353 8.701535 10.409954 8.675430 6.872128 48 H 7.044677 7.611679 8.613039 6.933286 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640644 6.814649 0.000000 19 C 1.384626 2.782738 7.999195 0.000000 20 C 2.758261 1.391184 8.149427 2.424726 0.000000 21 C 3.746561 4.286148 6.827733 4.503046 4.967817 22 C 6.654628 7.289124 1.372965 8.007828 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918049 7.797893 1.469647 9.267839 9.165725 25 C 4.878308 4.314087 7.253563 5.543560 5.039924 26 C 9.117094 9.143457 2.509658 10.483530 10.510193 27 C 8.136391 7.597776 2.481219 9.433177 8.964641 28 C 10.316839 10.141708 3.778426 11.674833 11.520461 29 C 9.457581 8.766774 3.760659 10.737414 10.123230 30 C 10.474931 9.978197 4.270776 11.795601 11.350208 31 C 11.821718 11.197359 5.699034 13.127673 12.559276 32 H 2.736693 3.857042 4.305487 3.967844 4.823851 33 H 4.135684 4.487298 3.630440 5.466153 5.742718 34 H 2.891524 4.123424 4.789252 4.167405 5.117065 35 H 4.547015 3.839369 4.089929 5.565113 4.988119 36 H 3.345358 3.003214 5.342260 4.126984 3.842812 37 H 4.526221 4.631121 4.294155 5.487944 5.574456 38 H 4.015137 2.892896 4.929593 5.068689 4.212573 39 H 3.352001 1.084161 6.606641 3.866839 2.148046 40 H 2.152401 3.866126 8.651041 1.083443 3.410934 41 H 3.842302 2.165449 8.917856 3.400511 1.084124 42 H 3.678404 4.781847 7.101098 4.363329 5.343303 43 H 7.573199 8.328468 2.219827 8.915724 9.582054 44 H 5.764067 4.861778 7.957786 6.324342 5.492403 45 H 9.227918 9.524077 2.744105 10.599315 10.867128 46 H 7.388428 6.654076 2.669063 8.637347 8.005639 47 H 11.240170 11.164342 4.653813 12.608155 12.542962 48 H 9.807929 8.861075 4.628224 11.031348 10.182042 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040147 8.845212 0.000000 24 C 7.831929 2.536957 9.801342 0.000000 25 C 2.089372 7.653765 5.590005 7.959504 0.000000 26 C 8.831354 3.022846 11.093196 1.402964 9.029176 27 C 8.055341 3.775693 9.774203 1.402382 7.837821 28 C 9.883798 4.406272 12.200368 2.424425 9.869614 29 C 9.194251 4.956927 11.009053 2.425332 8.787731 30 C 10.053176 5.215040 12.167415 2.801321 9.763602 31 C 11.285934 6.619655 13.438930 4.229598 10.848275 32 H 4.932056 4.210174 4.841773 5.685542 6.023790 33 H 3.200707 3.813820 6.125283 4.665737 3.870579 34 H 2.644133 4.597198 5.107106 6.059871 4.134403 35 H 6.395690 4.867233 5.722403 4.890392 6.516176 36 H 6.130338 5.780773 4.311376 6.390276 6.561045 37 H 6.992466 4.639001 5.928884 5.348578 7.579846 38 H 3.676108 5.656113 5.115233 5.628938 3.138568 39 H 4.673297 7.271881 3.372147 7.420733 4.257635 40 H 5.014882 8.509358 2.162193 9.983298 6.292915 41 H 5.752479 9.428400 2.144692 9.837588 5.504526 42 H 1.081204 6.933262 5.138555 8.219829 3.149161 43 H 7.602231 1.080621 9.816619 2.946992 8.460030 44 H 3.135160 8.472859 6.176514 8.523567 1.081474 45 H 8.938720 2.724626 11.328466 2.165072 9.361467 46 H 7.495442 4.041940 8.879636 2.146510 7.179442 47 H 10.709655 5.065161 13.184780 3.407462 10.753428 48 H 9.557844 5.899373 11.170664 3.408667 8.934210 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806896 6.137209 8.074163 7.516194 8.389081 33 H 5.701869 5.033290 6.817890 6.267544 7.067022 34 H 7.053696 6.561725 8.284125 7.868281 8.649457 35 H 6.246466 4.652241 7.182047 5.841673 7.013064 36 H 7.700592 6.336379 8.755507 7.577695 8.706260 37 H 6.539024 5.499022 7.627081 6.752658 7.724417 38 H 6.922309 5.333496 7.787592 6.409646 7.568120 39 H 8.795615 7.042535 9.686072 8.119187 9.389369 40 H 11.140715 10.255900 12.380694 11.587574 12.590579 41 H 11.208405 9.504666 12.145450 10.585483 11.866437 42 H 9.152767 8.599504 10.284833 9.794092 10.582078 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590785 8.255319 10.319898 9.086054 10.091665 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387712 3.255228 0.000000 34 H 10.013998 2.600325 1.779291 0.000000 35 H 8.253211 3.058780 4.263545 4.742528 0.000000 36 H 9.983786 2.497023 4.715377 4.521865 1.776177 37 H 9.030451 2.473889 4.856452 4.871169 1.774211 38 H 8.739413 4.031682 2.596256 3.461022 3.486424 39 H 10.539911 4.317396 4.524859 4.582936 3.537713 40 H 13.949302 4.492490 6.144176 4.647854 6.435126 41 H 13.012468 5.803932 6.595763 6.117201 5.550288 42 H 11.860629 4.892957 3.583633 2.543196 6.828784 43 H 6.630069 5.142329 4.653333 5.377854 5.923687 44 H 11.080699 6.955248 4.765037 5.186625 7.111200 45 H 4.579365 6.841123 5.852253 7.031718 6.730749 46 H 4.595074 5.569001 4.603952 6.095376 3.760382 47 H 2.674790 8.952425 7.677637 9.100710 8.212684 48 H 2.674674 8.044445 6.794621 8.420409 6.039898 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983570 4.817236 0.000000 39 H 3.164089 4.705037 2.406570 0.000000 40 H 4.929346 6.131876 6.047392 4.950192 0.000000 41 H 4.515273 6.282798 4.761513 2.498849 4.299288 42 H 6.394271 7.166114 4.506691 5.344268 4.655068 43 H 6.816021 5.599293 6.650652 8.332478 9.349272 44 H 7.244547 8.325995 3.662061 4.639137 7.108600 45 H 8.028962 6.785750 7.414474 9.288295 11.167949 46 H 5.482130 4.845342 4.478974 6.044105 9.511429 47 H 9.751571 8.559793 8.797379 10.735302 13.276245 48 H 7.808067 7.139003 6.533378 8.108684 11.938662 41 42 43 44 45 41 H 0.000000 42 H 6.217705 0.000000 43 H 10.473611 7.597073 0.000000 44 H 5.766184 4.166474 9.281422 0.000000 45 H 11.638147 9.138464 2.245585 10.004359 0.000000 46 H 8.497671 8.098922 4.796305 7.573876 4.297090 47 H 13.190348 11.064134 4.696870 11.209078 2.451697 48 H 10.539254 10.243435 6.345035 9.119119 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760685 0.0622961 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2642447753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1626 990. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2909 1147. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000413 -0.000002908 -0.000001927 2 9 0.000000299 -0.000002236 -0.000000721 3 9 -0.000000128 0.000001186 -0.000000230 4 8 -0.000000152 0.000001347 0.000000571 5 7 -0.000000040 -0.000001071 0.000002779 6 7 0.000000099 -0.000000224 -0.000001246 7 7 -0.000000199 0.000000308 0.000003485 8 7 -0.000000119 -0.000001150 0.000004811 9 7 -0.000000298 0.000002439 0.000000016 10 6 -0.000000025 0.000000041 0.000000085 11 6 0.000000149 -0.000000376 -0.000001550 12 6 0.000000111 -0.000001320 0.000001190 13 6 -0.000000043 0.000000331 -0.000000024 14 6 0.000000032 0.000001028 -0.000002659 15 6 0.000000221 -0.000000946 -0.000001564 16 6 0.000000102 -0.000000799 -0.000000420 17 6 -0.000000220 0.000001791 0.000000308 18 6 0.000000178 -0.000001036 -0.000001408 19 6 0.000000084 -0.000000555 -0.000000491 20 6 -0.000000260 0.000002093 0.000000242 21 6 -0.000000005 -0.000001801 0.000003492 22 6 0.000000417 -0.000002549 -0.000001692 23 6 -0.000000086 0.000000907 -0.000000147 24 6 0.000000080 -0.000000326 -0.000001066 25 6 -0.000000340 0.000000210 0.000004779 26 6 0.000000175 -0.000001154 -0.000001141 27 6 -0.000000120 0.000001226 -0.000000649 28 6 0.000000100 -0.000000443 -0.000000861 29 6 -0.000000232 0.000001946 -0.000000408 30 6 -0.000000093 0.000001112 -0.000000501 31 6 -0.000000150 0.000001887 -0.000000238 32 1 0.000000260 -0.000001285 -0.000001998 33 1 0.000000092 -0.000001411 0.000001343 34 1 0.000000227 -0.000002378 0.000000793 35 1 -0.000000098 0.000001928 -0.000002261 36 1 -0.000000014 0.000001444 -0.000002712 37 1 0.000000134 0.000000682 -0.000003819 38 1 -0.000000259 0.000001406 0.000001698 39 1 -0.000000346 0.000002693 0.000000609 40 1 0.000000215 -0.000001472 -0.000000800 41 1 -0.000000400 0.000003229 0.000000483 42 1 0.000000155 -0.000002917 0.000003140 43 1 0.000000520 -0.000003489 -0.000001811 44 1 -0.000000428 0.000001023 0.000005649 45 1 0.000000346 -0.000002359 -0.000001433 46 1 -0.000000181 0.000001873 -0.000000621 47 1 0.000000184 -0.000001091 -0.000000941 48 1 -0.000000356 0.000003165 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -8.59D-11 DEPred=-1.23D-11 R= 7.01D+00 Trust test= 7.01D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.35779362D-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: 0.75379 0.24621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 0.00000 -0.00000 0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 -0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 0.00000 -0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 0.00000 -0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 -0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 -0.00000 -0.00000 -0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 -0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 -0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 -0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 -0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 0.00000 0.00000 -0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61656 -0.00000 -0.00000 0.00000 0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 -0.00000 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0.00000 -0.00023 D114 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D120 -0.00027 0.00000 0.00000 -0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 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 0.000015 0.000004 NO Predicted change in Energy=-4.120271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751189 -1.699205 2.560514 2 9 0 -3.564199 -1.141126 1.726123 3 9 0 -6.997828 -1.095855 -1.446816 4 8 0 -0.865134 0.299091 -1.248626 5 7 0 -2.138674 2.031014 0.744889 6 7 0 1.551829 -1.018687 0.226081 7 7 0 -1.836895 2.740391 -0.362844 8 7 0 -3.519343 3.728123 0.763280 9 7 0 8.662022 0.908808 -1.677657 10 6 0 -1.555349 -0.206460 -0.134781 11 6 0 -0.883256 -1.559378 0.254233 12 6 0 -1.436216 0.798079 1.034072 13 6 0 -3.029948 -0.451158 -0.476841 14 6 0 -0.800263 -2.502918 -0.946764 15 6 0 0.480487 -1.380402 0.864384 16 6 0 -3.962136 -0.902163 0.458145 17 6 0 -3.507678 -0.230953 -1.770222 18 6 0 2.651605 -0.963631 1.052160 19 6 0 -5.296487 -1.126408 0.164190 20 6 0 -4.838472 -0.441998 -2.116402 21 6 0 -3.143237 2.630371 1.400108 22 6 0 2.402605 -1.301824 2.359317 23 6 0 -5.711752 -0.886718 -1.136782 24 6 0 3.948689 -0.565170 0.487654 25 6 0 -2.694748 3.745796 -0.308740 26 6 0 5.110009 -0.509850 1.272881 27 6 0 4.036709 -0.229501 -0.871115 28 6 0 6.322524 -0.131822 0.722073 29 6 0 5.244349 0.150013 -1.433807 30 6 0 6.396689 0.200991 -0.638263 31 6 0 7.645456 0.591206 -1.211227 32 1 0 -1.524016 -2.012516 1.016878 33 1 0 -0.379399 1.029942 1.189483 34 1 0 -1.852698 0.390286 1.955059 35 1 0 -0.145847 -2.084471 -1.712885 36 1 0 -1.791232 -2.664037 -1.378793 37 1 0 -0.399250 -3.470735 -0.634977 38 1 0 -1.068405 1.252691 -1.303746 39 1 0 -2.801787 0.108806 -2.519680 40 1 0 -5.983363 -1.475457 0.925909 41 1 0 -5.196850 -0.267911 -3.124659 42 1 0 -3.555716 2.243203 2.321500 43 1 0 3.085090 -1.341518 3.196204 44 1 0 -2.716496 4.514507 -1.069134 45 1 0 5.073566 -0.764703 2.326777 46 1 0 3.139888 -0.270771 -1.478733 47 1 0 7.214256 -0.092849 1.338408 48 1 0 5.301313 0.407689 -2.486058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430602 0.000000 3 F 8.744712 4.675404 0.000000 4 O 4.595131 4.267119 6.292463 0.000000 5 N 5.055921 3.613504 6.179988 2.931819 0.000000 6 N 2.560020 5.332809 8.712128 3.122981 4.815563 7 N 5.912208 4.734293 6.521274 2.772881 1.349577 8 N 7.136062 4.963735 6.344695 4.780256 2.187867 9 N 9.345860 12.855677 15.789328 9.556282 11.125786 10 C 3.848769 2.893448 5.668601 1.404503 2.473940 11 C 2.830175 3.086883 6.363679 2.390151 3.835066 12 C 3.653928 2.961040 6.377564 2.405376 1.448173 13 C 5.008008 2.369501 4.135282 2.417632 2.906574 14 C 3.918412 4.078988 6.374926 2.818969 5.020913 15 C 1.746932 4.142382 7.832484 3.015991 4.302562 16 C 5.222132 1.350269 3.589125 3.734635 3.465655 17 C 6.248918 3.613314 3.610235 2.745186 3.649171 18 C 2.535307 6.254755 9.968647 4.388114 5.657658 19 C 6.530302 2.332525 2.343253 4.864667 4.503144 20 C 7.395837 4.108229 2.353443 4.133964 4.646684 21 C 5.937872 3.808895 6.070224 4.200048 1.340778 22 C 1.710430 6.002459 10.143827 5.124286 5.859813 23 C 7.489976 3.587887 1.339347 4.990827 4.982041 24 C 3.975775 7.636034 11.128793 5.189847 6.622864 25 C 7.053733 5.364571 6.576724 4.013807 2.088021 26 C 4.698072 8.708951 12.423360 6.535650 7.699232 27 C 4.973002 8.083966 11.083456 4.944693 6.771762 28 C 6.072588 9.988698 13.530159 7.465371 8.733284 29 C 6.289889 9.446837 12.305416 6.114107 7.924261 30 C 6.761257 10.325255 13.481419 7.288089 8.838242 31 C 8.185532 11.716884 14.742031 8.515685 10.081104 32 H 2.767224 2.329098 6.072288 3.303053 4.099014 33 H 3.256716 3.891589 7.434560 2.591227 2.072404 34 H 3.393048 2.308001 6.344583 3.353684 2.058709 35 H 4.383496 4.939819 6.928044 2.532643 5.191265 36 H 4.786746 3.886280 5.438057 3.107206 5.164711 37 H 3.830534 4.584624 7.059771 3.847753 5.932863 38 H 5.192024 4.597767 6.379201 0.976581 2.438887 39 H 6.457624 4.491152 4.495443 2.324308 3.846038 40 H 6.933699 2.569917 2.608268 5.837284 5.206701 41 H 8.351584 5.192123 2.596954 4.754446 5.441590 42 H 5.843726 3.436310 6.098988 4.874895 2.130430 43 H 2.445228 6.812807 11.103298 6.168662 6.683610 44 H 7.988078 6.365394 7.067433 4.607547 3.129264 45 H 4.428416 8.666802 12.651807 7.013082 7.895240 46 H 4.905285 7.481538 10.171287 4.051901 6.173000 47 H 6.770905 10.836249 14.517122 8.492521 9.609389 48 H 7.114107 9.936730 12.434209 6.290319 8.272099 6 7 8 9 10 6 N 0.000000 7 N 5.095188 0.000000 8 N 6.966891 2.252643 0.000000 9 N 7.608831 10.738281 12.739402 0.000000 10 C 3.231793 2.969042 4.488288 10.393217 0.000000 11 C 2.494550 4.447271 5.930072 10.046715 1.559945 12 C 3.589136 2.425797 3.605261 10.456584 1.545803 13 C 4.669996 3.409158 4.386775 11.831890 1.533403 14 C 3.018417 5.376602 7.010243 10.085084 2.550135 15 C 1.298477 4.884391 6.488905 8.867918 2.553644 16 C 5.520076 4.296379 4.661408 12.930995 2.574527 17 C 5.495849 3.687968 4.700324 12.223306 2.546930 18 C 1.376571 5.989044 7.757359 6.861708 4.436283 19 C 6.849443 5.215235 5.204193 14.225839 3.864169 20 C 6.830500 4.712964 5.236657 13.574996 3.842030 21 C 6.061155 2.196960 1.323656 12.320736 3.595119 22 C 2.314019 6.459336 7.932035 7.769450 4.804764 23 C 7.391510 5.363713 5.451023 14.495580 4.329254 24 C 2.453372 6.717369 8.618575 5.392281 5.550724 25 C 6.404666 1.322755 1.352588 11.785528 4.116895 26 C 3.743709 7.842138 9.627348 4.830638 6.819132 27 C 2.828654 6.601350 8.684927 4.831126 5.640375 28 C 4.877711 8.717956 10.571812 3.509255 7.924686 29 C 4.213763 7.615841 9.717631 3.509376 6.931843 30 C 5.070244 8.620690 10.617564 2.590961 7.978372 31 C 6.464512 9.759802 11.763999 1.162684 9.297840 32 H 3.327743 4.958997 6.082810 10.933893 2.142228 33 H 2.975679 2.731235 4.161860 9.485909 2.159913 34 H 4.070058 3.300896 3.916529 11.136643 2.193617 35 H 2.788833 5.287868 7.162270 9.302662 2.829140 36 H 4.056951 5.499280 6.959494 11.051021 2.764578 37 H 3.249718 6.381141 7.969546 10.118015 3.498893 38 H 3.790139 1.920709 4.050612 9.743678 1.932024 39 H 5.269195 3.536693 4.938842 11.522496 2.709380 40 H 7.581393 6.052062 5.759782 15.064879 4.726809 41 H 7.572040 5.288365 5.822232 13.983806 4.712078 42 H 6.412310 3.226026 2.152757 12.924665 4.004451 43 H 3.358086 7.318110 8.674037 7.740844 5.823873 44 H 7.107208 2.102387 2.149581 11.951654 4.950636 45 H 4.108536 8.202086 9.821817 5.631443 7.093195 46 H 2.446978 5.922894 8.084747 5.650216 4.884219 47 H 5.844444 9.635602 11.407925 3.492276 8.893209 48 H 4.842405 7.804073 9.969325 3.492706 7.274579 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529558 3.901887 3.066274 0.000000 15 C 1.504697 2.906599 3.871115 2.486085 0.000000 16 C 3.154839 3.098836 1.395199 3.812299 4.486718 17 C 3.570815 3.635096 1.396263 3.629050 4.916079 18 C 3.672444 4.451318 5.905973 4.275570 2.218719 19 C 4.435333 4.400232 2.450324 4.831669 5.824793 20 C 4.744700 4.799856 2.441106 4.682155 6.169036 21 C 4.896380 2.530849 3.609930 6.111300 5.431820 22 C 3.910831 4.571916 6.187088 4.757222 2.436296 23 C 5.069691 5.082456 2.795945 5.174063 6.526271 24 C 4.938687 5.581596 7.045894 5.325877 3.582590 25 C 5.634121 3.475066 4.213673 6.560684 6.142983 26 C 6.169148 6.679878 8.326096 6.620458 4.728341 27 C 5.219295 5.885454 7.081117 5.345133 4.121073 28 C 7.360710 7.820492 9.434410 7.690332 5.975667 29 C 6.581721 7.151249 8.351119 6.619109 5.506200 30 C 7.542748 8.031663 9.450547 7.694311 6.305569 31 C 8.916924 9.357400 10.751284 8.998541 7.715711 32 H 1.094319 2.812018 2.633793 2.149465 2.107333 33 H 2.798775 1.093058 3.463481 4.149913 2.579699 34 H 2.762936 1.089940 2.829857 4.230700 3.125485 35 H 2.165422 4.185680 3.537450 1.091009 2.744144 36 H 2.170591 4.234879 2.691610 1.092990 3.440969 37 H 2.162925 4.699340 4.007920 1.093020 2.718734 38 H 3.220142 2.409844 2.726633 3.782055 3.746069 39 H 3.762737 3.868983 2.130447 3.647090 4.943981 40 H 5.144830 5.084999 3.426304 5.605988 6.464842 41 H 5.629556 5.707342 3.426366 5.391518 7.027251 42 H 5.086772 2.870215 3.920042 6.387466 5.616460 43 H 4.944738 5.449303 7.188720 5.797327 3.496120 44 H 6.481060 4.458074 5.010677 7.275381 6.979193 45 H 6.356939 6.818404 8.580532 6.945454 4.859429 46 H 4.566112 5.328917 6.253256 4.559635 3.714013 47 H 8.300352 8.701554 10.409958 8.675423 6.872127 48 H 7.044676 7.611703 8.613042 6.933275 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640648 6.814648 0.000000 19 C 1.384626 2.782738 7.999198 0.000000 20 C 2.758261 1.391184 8.149426 2.424725 0.000000 21 C 3.746557 4.286139 6.827746 4.503041 4.967807 22 C 6.654631 7.289122 1.372965 8.007833 8.555966 23 C 2.367528 2.385209 8.645411 1.386515 1.385659 24 C 7.918054 7.797891 1.469647 9.267842 9.165722 25 C 4.878311 4.314084 7.253569 5.543563 5.039921 26 C 9.117101 9.143456 2.509658 10.483535 10.510191 27 C 8.136395 7.597773 2.481219 9.433178 8.964637 28 C 10.316846 10.141707 3.778426 11.674838 11.520459 29 C 9.457586 8.766772 3.760659 10.737415 10.123226 30 C 10.474937 9.978195 4.270776 11.795605 11.350205 31 C 11.821724 11.197358 5.699034 13.127676 12.559272 32 H 2.736694 3.857047 4.305487 3.967846 4.823856 33 H 4.135685 4.487297 3.630452 5.466153 5.742718 34 H 2.891524 4.123423 4.789266 4.167405 5.117063 35 H 4.547008 3.839365 4.089927 5.565105 4.988113 36 H 3.345349 3.003215 5.342258 4.126974 3.842811 37 H 4.526216 4.631122 4.294149 5.487939 5.574456 38 H 4.015139 2.892897 4.929590 5.068692 4.212575 39 H 3.352001 1.084161 6.606637 3.866839 2.148047 40 H 2.152401 3.866126 8.651045 1.083443 3.410934 41 H 3.842302 2.165449 8.917853 3.400511 1.084124 42 H 3.678396 4.781835 7.101115 4.363319 5.343289 43 H 7.573203 8.328465 2.219827 8.915729 9.582054 44 H 5.764071 4.861777 7.957788 6.324347 5.492402 45 H 9.227924 9.524076 2.744105 10.599322 10.867128 46 H 7.388430 6.654073 2.669063 8.637346 8.005634 47 H 11.240177 11.164341 4.653813 12.608161 12.542960 48 H 9.807933 8.861073 4.628224 11.031349 10.182036 21 22 23 24 25 21 C 0.000000 22 C 6.865756 0.000000 23 C 5.040139 8.845215 0.000000 24 C 7.831951 2.536957 9.801342 0.000000 25 C 2.089372 7.653759 5.590005 7.959518 0.000000 26 C 8.831378 3.022846 11.093197 1.402964 9.029191 27 C 8.055367 3.775693 9.774201 1.402382 7.837842 28 C 9.883828 4.406272 12.200369 2.424425 9.869635 29 C 9.194283 4.956927 11.009051 2.425332 8.787759 30 C 10.053210 5.215040 12.167414 2.801321 9.763629 31 C 11.285972 6.619655 13.438930 4.229598 10.848307 32 H 4.932053 4.210176 4.841778 5.685542 6.023790 33 H 3.200708 3.813816 6.125282 4.665757 3.870579 34 H 2.644134 4.597202 5.107105 6.059889 4.134403 35 H 6.395687 4.867235 5.722395 4.890386 6.516175 36 H 6.130331 5.780775 4.311370 6.390271 6.561045 37 H 6.992463 4.639004 5.928881 5.348568 7.579846 38 H 3.676106 5.656102 5.115235 5.628939 3.138567 39 H 4.673287 7.271876 3.372147 7.420729 4.257629 40 H 5.014879 8.509364 2.162193 9.983303 6.292919 41 H 5.752468 9.428398 2.144692 9.837584 5.504522 42 H 1.081204 6.933270 5.138542 8.219856 3.149161 43 H 7.602232 1.080621 9.816621 2.946992 8.460020 44 H 3.135160 8.472850 6.176517 8.523579 1.081474 45 H 8.938741 2.724626 11.328469 2.165072 9.361478 46 H 7.495466 4.041940 8.879632 2.146510 7.179463 47 H 10.709687 5.065161 13.184782 3.407462 10.753449 48 H 9.557878 5.899373 11.170660 3.408667 8.934242 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716398 3.716490 2.451647 2.451430 1.428277 32 H 6.806896 6.137208 8.074163 7.516193 8.389080 33 H 5.701887 5.033316 6.817913 6.267573 7.067049 34 H 7.053716 6.561746 8.284147 7.868305 8.649482 35 H 6.246460 4.652232 7.182039 5.841663 7.013054 36 H 7.700586 6.336371 8.755500 7.577685 8.706252 37 H 6.539014 5.499007 7.627068 6.752641 7.724400 38 H 6.922309 5.333502 7.787595 6.409655 7.568128 39 H 8.795611 7.042531 9.686068 8.119183 9.389365 40 H 11.140723 10.255903 12.380701 11.587577 12.590584 41 H 11.208401 9.504659 12.145446 10.585476 11.866431 42 H 9.152797 8.599533 10.284868 9.794127 10.582116 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590797 8.255338 10.319916 9.086080 10.091690 45 H 1.084885 3.404119 2.129673 3.873999 3.387431 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159164 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788925 0.000000 33 H 8.387742 3.255225 0.000000 34 H 10.014024 2.600322 1.779291 0.000000 35 H 8.253201 3.058780 4.263550 4.742529 0.000000 36 H 9.983776 2.497023 4.715378 4.521862 1.776177 37 H 9.030433 2.473889 4.856454 4.871169 1.774211 38 H 8.739422 4.031682 2.596254 3.461022 3.486425 39 H 10.539908 4.317401 4.524858 4.582935 3.537711 40 H 13.949307 4.492492 6.144177 4.647854 6.435117 41 H 13.012461 5.803938 6.595763 6.117199 5.550282 42 H 11.860671 4.892952 3.583636 2.543196 6.828779 43 H 6.630069 5.142330 4.653326 5.377856 5.923689 44 H 11.080728 6.955248 4.765036 5.186626 7.111200 45 H 4.579365 6.841122 5.852266 7.031735 6.730745 46 H 4.595074 5.568999 4.603978 6.095395 3.760372 47 H 2.674790 8.952424 7.677658 9.100732 8.212677 48 H 2.674674 8.044444 6.794652 8.420434 6.039886 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983575 4.817237 0.000000 39 H 3.164096 4.705040 2.406571 0.000000 40 H 4.929334 6.131870 6.047394 4.950192 0.000000 41 H 4.515275 6.282799 4.761515 2.498849 4.299288 42 H 6.394261 7.166109 4.506688 5.344257 4.655059 43 H 6.816023 5.599298 6.650639 8.332472 9.349280 44 H 7.244549 8.325996 3.662061 4.639133 7.108606 45 H 8.028958 6.785743 7.414471 9.288291 11.167958 46 H 5.482122 4.845327 4.478983 6.044101 9.511430 47 H 9.751564 8.559780 8.797381 10.735298 13.276254 48 H 7.808056 7.138984 6.533391 8.108680 11.938663 41 42 43 44 45 41 H 0.000000 42 H 6.217690 0.000000 43 H 10.473609 7.597081 0.000000 44 H 5.766183 4.166474 9.281408 0.000000 45 H 11.638145 9.138491 2.245585 10.004366 0.000000 46 H 8.497664 8.098947 4.796305 7.573896 4.297090 47 H 13.190344 11.064172 4.696870 11.209096 2.451697 48 H 10.539245 10.243470 6.345035 9.119150 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760687 0.0622960 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2640227319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3574 834. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3133 583. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000453 -0.000002912 -0.000001944 2 9 0.000000304 -0.000002226 -0.000000715 3 9 -0.000000099 0.000001193 -0.000000220 4 8 -0.000000214 0.000001344 0.000000558 5 7 -0.000000024 -0.000001014 0.000002692 6 7 0.000000088 -0.000000139 -0.000001268 7 7 -0.000000222 0.000000273 0.000003449 8 7 -0.000000121 -0.000001130 0.000004856 9 7 -0.000000230 0.000002487 -0.000000010 10 6 0.000000034 0.000000019 0.000000065 11 6 0.000000106 -0.000000360 -0.000001573 12 6 0.000000068 -0.000001306 0.000001229 13 6 -0.000000020 0.000000336 0.000000009 14 6 0.000000035 0.000000992 -0.000002655 15 6 0.000000197 -0.000001007 -0.000001519 16 6 0.000000092 -0.000000807 -0.000000403 17 6 -0.000000242 0.000001779 0.000000276 18 6 0.000000190 -0.000001075 -0.000001309 19 6 0.000000091 -0.000000543 -0.000000494 20 6 -0.000000252 0.000002091 0.000000243 21 6 -0.000000017 -0.000001776 0.000003568 22 6 0.000000367 -0.000002596 -0.000001696 23 6 -0.000000112 0.000000918 -0.000000164 24 6 0.000000099 -0.000000331 -0.000001056 25 6 -0.000000298 0.000000142 0.000004776 26 6 0.000000258 -0.000001142 -0.000001142 27 6 -0.000000084 0.000001249 -0.000000748 28 6 0.000000114 -0.000000417 -0.000000978 29 6 -0.000000090 0.000001971 -0.000000355 30 6 -0.000000037 0.000001153 -0.000000533 31 6 -0.000000428 0.000001773 -0.000000116 32 1 0.000000256 -0.000001283 -0.000001997 33 1 0.000000084 -0.000001404 0.000001335 34 1 0.000000225 -0.000002385 0.000000807 35 1 -0.000000093 0.000001938 -0.000002261 36 1 -0.000000014 0.000001444 -0.000002709 37 1 0.000000136 0.000000683 -0.000003816 38 1 -0.000000260 0.000001414 0.000001679 39 1 -0.000000333 0.000002683 0.000000595 40 1 0.000000216 -0.000001462 -0.000000795 41 1 -0.000000393 0.000003225 0.000000485 42 1 0.000000165 -0.000002911 0.000003153 43 1 0.000000494 -0.000003484 -0.000001852 44 1 -0.000000433 0.000001021 0.000005638 45 1 0.000000349 -0.000002362 -0.000001430 46 1 -0.000000185 0.000001872 -0.000000605 47 1 0.000000152 -0.000001092 -0.000000946 48 1 -0.000000371 0.000003164 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001528 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 0.000000023 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 3.18D-11 DEPred=-4.12D-12 R=-7.73D+00 Trust test=-7.73D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-7.82802025D-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= 6.91405998D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 -0.00000 0.00000 -0.00000 -0.00000 3.30122 R2 3.23224 -0.00000 0.00000 -0.00000 -0.00000 3.23224 R3 2.55164 0.00000 0.00000 0.00000 0.00000 2.55164 R4 2.53100 -0.00000 0.00000 -0.00000 -0.00000 2.53100 R5 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R6 1.84547 0.00000 0.00000 0.00000 0.00000 1.84547 R7 2.55033 0.00000 0.00000 -0.00000 -0.00000 2.55033 R8 2.73665 0.00000 0.00000 0.00000 0.00000 2.73665 R9 2.53370 0.00000 0.00000 0.00000 0.00000 2.53370 R10 2.45377 0.00000 0.00000 0.00000 0.00000 2.45377 R11 2.60134 0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 -0.00000 0.00000 -0.00000 -0.00000 2.49964 R13 2.50135 -0.00000 0.00000 -0.00000 -0.00000 2.50135 R14 2.55602 -0.00000 0.00000 0.00000 0.00000 2.55602 R15 2.19715 0.00000 0.00000 0.00000 0.00000 2.19715 R16 2.94787 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92115 R18 2.89771 -0.00000 0.00000 0.00000 0.00000 2.89771 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84346 0.00000 0.00000 0.00000 0.00000 2.84346 R21 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 R22 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R23 2.05969 0.00000 0.00000 -0.00000 -0.00000 2.05969 R24 2.63654 0.00000 0.00000 -0.00000 -0.00000 2.63654 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61656 -0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 -0.00000 0.00000 -0.00000 -0.00000 2.62896 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59453 -0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 0.00000 0.00000 0.00000 0.00000 2.77723 R34 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65122 0.00000 0.00000 0.00000 0.00000 2.65122 R41 2.65012 0.00000 0.00000 0.00000 0.00000 2.65012 R42 2.04369 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 -0.00000 0.00000 -0.00000 -0.00000 2.61608 R44 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R45 2.61783 -0.00000 0.00000 0.00000 0.00000 2.61783 R46 2.04858 -0.00000 0.00000 -0.00000 -0.00000 2.04858 R47 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64789 -0.00000 0.00000 -0.00000 -0.00000 2.64789 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69905 -0.00000 0.00000 -0.00000 -0.00000 2.69905 A1 1.56380 0.00000 0.00000 -0.00000 -0.00000 1.56380 A2 1.86916 0.00000 0.00000 -0.00000 -0.00000 1.86916 A3 2.09780 -0.00000 0.00000 0.00000 0.00000 2.09780 A4 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A5 2.27369 -0.00000 0.00000 -0.00000 -0.00000 2.27369 A6 1.95554 -0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 -0.00000 0.00000 -0.00000 -0.00000 1.79356 A8 1.79151 0.00000 0.00000 -0.00000 -0.00000 1.79151 A9 1.87362 -0.00000 0.00000 0.00000 0.00000 1.87362 A10 1.90485 -0.00000 0.00000 0.00000 0.00000 1.90485 A11 1.93170 -0.00000 0.00000 -0.00000 -0.00000 1.93170 A12 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A13 1.90874 0.00000 0.00000 -0.00000 -0.00000 1.90874 A14 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A15 1.94182 -0.00000 0.00000 0.00000 0.00000 1.94182 A16 1.96974 -0.00000 0.00000 0.00000 0.00000 1.96974 A17 1.85527 0.00000 0.00000 -0.00000 -0.00000 1.85527 A18 1.92047 0.00000 0.00000 -0.00000 -0.00000 1.92047 A19 1.90027 -0.00000 0.00000 -0.00000 -0.00000 1.90027 A20 1.87270 -0.00000 0.00000 -0.00000 -0.00000 1.87270 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89313 -0.00000 0.00000 0.00000 0.00000 1.89313 A23 1.87750 -0.00000 0.00000 -0.00000 -0.00000 1.87750 A24 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A25 1.94588 0.00000 0.00000 0.00000 0.00000 1.94588 A26 1.90569 0.00000 0.00000 0.00000 0.00000 1.90569 A27 2.14672 0.00000 0.00000 0.00000 0.00000 2.14672 A28 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A29 2.02990 0.00000 0.00000 -0.00000 -0.00000 2.02990 A30 1.92551 -0.00000 0.00000 -0.00000 -0.00000 1.92551 A31 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A32 1.91999 -0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89636 0.00000 0.00000 0.00000 0.00000 1.89637 A35 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A36 1.98260 -0.00000 0.00000 0.00000 0.00000 1.98261 A37 2.10882 -0.00000 0.00000 -0.00000 -0.00000 2.10882 A38 2.19147 0.00000 0.00000 0.00000 0.00000 2.19148 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04284 0.00000 0.00000 -0.00000 -0.00000 2.04284 A41 2.15791 -0.00000 0.00000 0.00000 0.00000 2.15791 A42 2.13397 -0.00000 0.00000 0.00000 0.00000 2.13397 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09250 0.00000 0.00000 -0.00000 -0.00000 2.09250 A45 2.00049 -0.00000 0.00000 -0.00000 -0.00000 2.00049 A46 2.07768 0.00000 0.00000 -0.00000 -0.00000 2.07768 A47 2.20501 -0.00000 0.00000 0.00000 0.00000 2.20501 A48 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A49 2.11049 -0.00000 0.00000 -0.00000 -0.00000 2.11049 A50 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12150 -0.00000 0.00000 -0.00000 -0.00000 2.12150 A53 2.09520 0.00000 0.00000 0.00000 0.00000 2.09520 A54 1.92677 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A55 2.14387 0.00000 0.00000 -0.00000 -0.00000 2.14387 A56 2.21252 0.00000 0.00000 0.00000 0.00000 2.21252 A57 1.92231 0.00000 0.00000 0.00000 0.00000 1.92231 A58 2.10615 -0.00000 0.00000 0.00000 0.00000 2.10615 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06894 -0.00000 0.00000 0.00000 0.00000 2.06894 A61 2.08475 -0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 0.00000 0.00000 -0.00000 -0.00000 2.12949 A63 2.12501 0.00000 0.00000 0.00000 0.00000 2.12501 A64 2.08570 0.00000 0.00000 -0.00000 -0.00000 2.08570 A65 2.07247 -0.00000 0.00000 -0.00000 -0.00000 2.07247 A66 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A67 2.12298 -0.00000 0.00000 -0.00000 -0.00000 2.12298 A68 2.15831 -0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A70 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A71 2.07154 0.00000 0.00000 -0.00000 -0.00000 2.07154 A72 2.11046 -0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A75 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A76 2.09876 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 0.00000 0.00000 0.00000 0.00000 2.09277 A82 2.09462 -0.00000 0.00000 -0.00000 -0.00000 2.09462 A83 2.09580 -0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A85 3.14165 -0.00000 0.00000 -0.00000 -0.00000 3.14165 D1 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D2 3.12444 0.00000 0.00000 -0.00000 -0.00000 3.12444 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D5 -2.81114 0.00000 0.00000 -0.00000 -0.00000 -2.81115 D6 -0.73110 -0.00000 0.00000 -0.00000 -0.00000 -0.73110 D7 1.39008 -0.00000 0.00000 -0.00000 -0.00000 1.39007 D8 3.10558 -0.00000 0.00000 0.00000 0.00000 3.10558 D9 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D10 -0.98433 0.00000 0.00000 0.00001 0.00001 -0.98433 D11 1.10211 0.00000 0.00000 0.00001 0.00001 1.10212 D12 -3.12184 0.00000 0.00000 0.00001 0.00001 -3.12183 D13 2.11272 0.00000 0.00000 0.00001 0.00001 2.11273 D14 -2.08402 0.00000 0.00000 0.00001 0.00001 -2.08401 D15 -0.02478 0.00000 0.00000 0.00001 0.00001 -0.02477 D16 -0.00519 -0.00000 0.00000 0.00000 0.00000 -0.00519 D17 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D18 -3.10595 -0.00000 0.00000 -0.00000 -0.00000 -3.10595 D19 0.04303 0.00000 0.00000 -0.00000 -0.00000 0.04302 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.12416 -0.00000 0.00000 0.00000 0.00000 -3.12416 D22 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D23 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D24 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D25 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D26 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D27 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D28 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13835 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1.13859 D48 -3.09614 0.00000 0.00000 0.00000 0.00000 -3.09613 D49 0.04932 0.00000 0.00000 0.00000 0.00000 0.04932 D50 1.12639 0.00000 0.00000 0.00000 0.00000 1.12639 D51 -2.01134 0.00000 0.00000 0.00000 0.00000 -2.01134 D52 -0.98666 0.00000 0.00000 0.00000 0.00000 -0.98665 D53 2.15880 0.00000 0.00000 0.00000 0.00000 2.15880 D54 1.12699 -0.00000 0.00000 0.00000 0.00000 1.12699 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97566 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06934 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 0.00000 0.00000 0.00000 0.00000 -3.11720 D61 1.06334 0.00000 0.00000 0.00000 0.00000 1.06334 D62 -1.02528 0.00000 0.00000 0.00000 0.00000 -1.02528 D63 1.91646 0.00000 0.00000 0.00002 0.00002 1.91648 D64 -1.25245 0.00000 0.00000 0.00002 0.00002 -1.25243 D65 -2.18633 0.00000 0.00000 0.00002 0.00002 -2.18631 D66 0.92794 0.00000 0.00000 0.00002 0.00002 0.92796 D67 -0.12141 0.00000 0.00000 0.00002 0.00002 -0.12139 D68 2.99287 0.00000 0.00000 0.00002 0.00002 2.99289 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 -0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 0.00000 0.00000 -0.00000 -0.00000 3.13597 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D74 0.00854 0.00000 0.00000 -0.00000 -0.00000 0.00854 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D77 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D81 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 D82 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00772 -0.00000 0.00000 0.00000 0.00000 -0.00772 D85 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D86 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D87 -3.13978 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D88 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12419 -0.00000 0.00000 -0.00000 -0.00000 -3.12419 D90 0.01758 -0.00000 0.00000 0.00000 0.00000 0.01758 D91 0.01578 -0.00000 0.00000 0.00000 0.00000 0.01578 D92 -3.12563 0.00000 0.00000 0.00000 0.00000 -3.12563 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14005 -0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00000 -0.00000 -0.00000 -0.00213 D100 3.13803 -0.00000 0.00000 -0.00000 -0.00000 3.13803 D101 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D102 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D103 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D104 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D105 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D106 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D107 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D108 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D112 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D113 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D114 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D115 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D121 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D122 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D123 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D124 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 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 0.000025 0.000004 NO Predicted change in Energy=-4.036617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699248 2.560503 2 9 0 -3.564193 -1.141105 1.726133 3 9 0 -6.997840 -1.095839 -1.446786 4 8 0 -0.865138 0.299070 -1.248644 5 7 0 -2.138653 2.031013 0.744871 6 7 0 1.551823 -1.018692 0.226080 7 7 0 -1.836881 2.740379 -0.362871 8 7 0 -3.519305 3.728135 0.763267 9 7 0 8.662006 0.908867 -1.677631 10 6 0 -1.555347 -0.206469 -0.134791 11 6 0 -0.883261 -1.559390 0.254228 12 6 0 -1.436200 0.798075 1.034055 13 6 0 -3.029950 -0.451161 -0.476840 14 6 0 -0.800272 -2.502934 -0.946766 15 6 0 0.480483 -1.380419 0.864379 16 6 0 -3.962136 -0.902151 0.458155 17 6 0 -3.507685 -0.230964 -1.770220 18 6 0 2.651601 -0.963647 1.052159 19 6 0 -5.296490 -1.126389 0.164210 20 6 0 -4.838483 -0.442003 -2.116391 21 6 0 -3.143200 2.630385 1.400099 22 6 0 2.402603 -1.301862 2.359310 23 6 0 -5.711761 -0.886708 -1.136762 24 6 0 3.948682 -0.565172 0.487658 25 6 0 -2.694725 3.745793 -0.308764 26 6 0 5.110003 -0.509861 1.272885 27 6 0 4.036699 -0.229479 -0.871105 28 6 0 6.322516 -0.131818 0.722082 29 6 0 5.244338 0.150051 -1.433791 30 6 0 6.396678 0.201020 -0.638249 31 6 0 7.645443 0.591251 -1.211206 32 1 0 -1.524023 -2.012522 1.016874 33 1 0 -0.379380 1.029932 1.189457 34 1 0 -1.852677 0.390291 1.955048 35 1 0 -0.145853 -2.084493 -1.712889 36 1 0 -1.791242 -2.664049 -1.378796 37 1 0 -0.399265 -3.470752 -0.634976 38 1 0 -1.068405 1.252671 -1.303770 39 1 0 -2.801797 0.108783 -2.519685 40 1 0 -5.983364 -1.475426 0.925936 41 1 0 -5.196866 -0.267924 -3.124648 42 1 0 -3.555670 2.243227 2.321500 43 1 0 3.085088 -1.341566 3.196197 44 1 0 -2.716477 4.514497 -1.069163 45 1 0 5.073562 -0.764733 2.326777 46 1 0 3.139879 -0.270742 -1.478723 47 1 0 7.214248 -0.092852 1.338416 48 1 0 5.301300 0.407746 -2.486038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744706 4.675404 0.000000 4 O 4.595148 4.267119 6.292462 0.000000 5 N 5.055941 3.613499 6.179990 2.931820 0.000000 6 N 2.560020 5.332801 8.712128 3.122981 4.815543 7 N 5.912233 4.734286 6.521268 2.772880 1.349577 8 N 7.136081 4.963731 6.344704 4.780259 2.187867 9 N 9.345860 12.855658 15.789329 9.556273 11.125734 10 C 3.848779 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086886 6.363679 2.390152 3.835066 12 C 3.653947 2.961038 6.377565 2.405376 1.448173 13 C 5.008011 2.369501 4.135282 2.417631 2.906575 14 C 3.918402 4.078999 6.374934 2.818966 5.020914 15 C 1.746932 4.142378 7.832483 3.015998 4.302560 16 C 5.222130 1.350269 3.589125 3.734634 3.465653 17 C 6.248921 3.613314 3.610235 2.745185 3.649175 18 C 2.535307 6.254744 9.968646 4.388120 5.657645 19 C 6.530298 2.332525 2.343253 4.864666 4.503143 20 C 7.395837 4.108229 2.353443 4.133963 4.646688 21 C 5.937888 3.808893 6.070235 4.200052 1.340778 22 C 1.710429 6.002450 10.143823 5.124299 5.859818 23 C 7.489972 3.587887 1.339347 4.990826 4.982042 24 C 3.975775 7.636021 11.128793 5.189848 6.622838 25 C 7.053756 5.364564 6.576724 4.013809 2.088021 26 C 4.698072 8.708938 12.423360 6.535655 7.699211 27 C 4.973002 8.083952 11.083459 4.944685 6.771719 28 C 6.072588 9.988683 13.530159 7.465372 8.733254 29 C 6.289889 9.446821 12.305419 6.114097 7.924212 30 C 6.761257 10.325238 13.481420 7.288083 8.838199 31 C 8.185532 11.716867 14.742032 8.515677 10.081055 32 H 2.767221 2.329101 6.072281 3.303053 4.099016 33 H 3.256743 3.891588 7.434561 2.591227 2.072404 34 H 3.393060 2.307999 6.344585 3.353684 2.058709 35 H 4.383488 4.939828 6.928057 2.532641 5.191264 36 H 4.786738 3.886297 5.438067 3.107199 5.164713 37 H 3.830516 4.584634 7.059777 3.847751 5.932864 38 H 5.192046 4.597764 6.379198 0.976581 2.438888 39 H 6.457630 4.491152 4.495443 2.324307 3.846044 40 H 6.933692 2.569917 2.608268 5.837284 5.206699 41 H 8.351584 5.192123 2.596954 4.754445 5.441595 42 H 5.843736 3.436312 6.099006 4.874899 2.130430 43 H 2.445228 6.812798 11.103293 6.168677 6.683619 44 H 7.988104 6.365386 7.067428 4.607547 3.129264 45 H 4.428417 8.666790 12.651805 7.013092 7.895231 46 H 4.905285 7.481525 10.171290 4.051885 6.172952 47 H 6.770906 10.836234 14.517121 8.492524 9.609363 48 H 7.114108 9.936714 12.434213 6.290302 8.272041 6 7 8 9 10 6 N 0.000000 7 N 5.095174 0.000000 8 N 6.966870 2.252643 0.000000 9 N 7.608831 10.738234 12.739333 0.000000 10 C 3.231786 2.969040 4.488291 10.393202 0.000000 11 C 2.494550 4.447270 5.930073 10.046716 1.559945 12 C 3.589115 2.425797 3.605261 10.456543 1.545803 13 C 4.669993 3.409153 4.386781 11.831881 1.533403 14 C 3.018426 5.376599 7.010248 10.085101 2.550135 15 C 1.298477 4.884393 6.488902 8.867918 2.553645 16 C 5.520071 4.296372 4.661410 12.930983 2.574527 17 C 5.495849 3.687967 4.700336 12.223305 2.546930 18 C 1.376571 5.989039 7.757342 6.861708 4.436280 19 C 6.849440 5.215228 5.204197 14.225831 3.864169 20 C 6.830502 4.712961 5.236670 13.574998 3.842030 21 C 6.061133 2.196960 1.323656 12.320672 3.595123 22 C 2.314018 6.459350 7.932037 7.769450 4.804768 23 C 7.391510 5.363708 5.451032 14.495579 4.329254 24 C 2.453373 6.717352 8.618543 5.392281 5.550716 25 C 6.404651 1.322755 1.352588 11.785470 4.116895 26 C 3.743709 7.842128 9.627320 4.830637 6.819128 27 C 2.828654 6.601311 8.684877 4.831126 5.640361 28 C 4.877712 8.717935 10.571773 3.509255 7.924679 29 C 4.213763 7.615795 9.717572 3.509375 6.931827 30 C 5.070244 8.620654 10.617510 2.590961 7.978359 31 C 6.464512 9.759759 11.763936 1.162684 9.297826 32 H 3.327744 4.958996 6.082813 10.933895 2.142227 33 H 2.975652 2.731238 4.161859 9.485859 2.159912 34 H 4.070035 3.300896 3.916529 11.136600 2.193617 35 H 2.788841 5.287865 7.162274 9.302679 2.829141 36 H 4.056958 5.499275 6.959501 11.051037 2.764578 37 H 3.249732 6.381139 7.969549 10.118044 3.498893 38 H 3.790135 1.920708 4.050615 9.743658 1.932024 39 H 5.269197 3.536694 4.938857 11.522498 2.709380 40 H 7.581389 6.052054 5.759783 15.064869 4.726809 41 H 7.572043 5.288364 5.822248 13.983813 4.712078 42 H 6.412284 3.226026 2.152757 12.924596 4.004456 43 H 3.358086 7.318130 8.674044 7.740844 5.823879 44 H 7.107195 2.102387 2.149581 11.951597 4.950636 45 H 4.108536 8.202088 9.821802 5.631443 7.093195 46 H 2.446978 5.922846 8.084693 5.650215 4.884202 47 H 5.844444 9.635587 11.407888 3.492276 8.893203 48 H 4.842405 7.804015 9.969255 3.492705 7.274561 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066279 0.000000 15 C 1.504697 2.906596 3.871114 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812308 4.486716 17 C 3.570813 3.635098 1.396263 3.629050 4.916080 18 C 3.672445 4.451304 5.905971 4.275574 2.218719 19 C 4.435334 4.400232 2.450324 4.831679 5.824791 20 C 4.744698 4.799858 2.441106 4.682158 6.169036 21 C 4.896382 2.530849 3.609938 6.111305 5.431816 22 C 3.910830 4.571919 6.187089 4.757218 2.436296 23 C 5.069691 5.082457 2.795945 5.174070 6.526270 24 C 4.938688 5.581572 7.045890 5.325886 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169149 6.679859 8.326093 6.620465 4.728341 27 C 5.219296 5.885417 7.081110 5.345149 4.121073 28 C 7.360711 7.820466 9.434405 7.690342 5.975667 29 C 6.581722 7.151209 8.351111 6.619127 5.506200 30 C 7.542749 8.031628 9.450540 7.694325 6.305569 31 C 8.916924 9.357361 10.751275 8.998556 7.715710 32 H 1.094319 2.812021 2.633789 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762935 1.089940 2.829857 4.230701 3.125477 35 H 2.165421 4.185677 3.537457 1.091009 2.744144 36 H 2.170591 4.234880 2.691615 1.092990 3.440970 37 H 2.162925 4.699339 4.007923 1.093020 2.718734 38 H 3.220143 2.409846 2.726631 3.782052 3.746076 39 H 3.762734 3.868986 2.130447 3.647086 4.943983 40 H 5.144832 5.084998 3.426304 5.605999 6.464838 41 H 5.629553 5.707344 3.426366 5.391519 7.027252 42 H 5.086775 2.870215 3.920053 6.387474 5.616453 43 H 4.944737 5.449309 7.188722 5.797322 3.496120 44 H 6.481060 4.458074 5.010676 7.275380 6.979195 45 H 6.356940 6.818394 8.580531 6.945456 4.859430 46 H 4.566112 5.328876 6.253247 4.559655 3.714013 47 H 8.300353 8.701531 10.409954 8.675431 6.872128 48 H 7.044677 7.611656 8.613032 6.933296 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640642 6.814650 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758261 1.391184 8.149428 2.424725 0.000000 21 C 3.746562 4.286151 6.827726 4.503047 4.967821 22 C 6.654627 7.289125 1.372965 8.007827 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918047 7.797893 1.469648 9.267837 9.165725 25 C 4.878307 4.314088 7.253560 5.543559 5.039925 26 C 9.117093 9.143459 2.509659 10.483529 10.510194 27 C 8.136387 7.597773 2.481219 9.433173 8.964640 28 C 10.316837 10.141709 3.778426 11.674832 11.520461 29 C 9.457576 8.766771 3.760659 10.737410 10.123228 30 C 10.474927 9.978195 4.270776 11.795598 11.350208 31 C 11.821713 11.197357 5.699034 13.127669 12.559275 32 H 2.736692 3.857040 4.305487 3.967843 4.823849 33 H 4.135684 4.487298 3.630434 5.466153 5.742719 34 H 2.891524 4.123425 4.789246 4.167405 5.117066 35 H 4.547018 3.839371 4.089931 5.565117 4.988122 36 H 3.345363 3.003213 5.342261 4.126988 3.842813 37 H 4.526223 4.631121 4.294157 5.487946 5.574457 38 H 4.015136 2.892895 4.929595 5.068688 4.212572 39 H 3.352001 1.084161 6.606642 3.866839 2.148046 40 H 2.152400 3.866126 8.651039 1.083443 3.410934 41 H 3.842302 2.165449 8.917857 3.400511 1.084124 42 H 3.678406 4.781851 7.101090 4.363332 5.343308 43 H 7.573198 8.328469 2.219827 8.915723 9.582055 44 H 5.764065 4.861779 7.957784 6.324340 5.492403 45 H 9.227918 9.524080 2.744106 10.599315 10.867131 46 H 7.388422 6.654071 2.669063 8.637342 8.005636 47 H 11.240168 11.164343 4.653814 12.608154 12.542963 48 H 9.807922 8.861070 4.628224 11.031344 10.182038 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040150 8.845212 0.000000 24 C 7.831917 2.536958 9.801341 0.000000 25 C 2.089372 7.653769 5.590004 7.959495 0.000000 26 C 8.831348 3.022847 11.093196 1.402964 9.029175 27 C 8.055318 3.775693 9.774201 1.402382 7.837799 28 C 9.883787 4.406272 12.200368 2.424425 9.869607 29 C 9.194226 4.956927 11.009051 2.425332 8.787706 30 C 10.053156 5.215040 12.167414 2.801321 9.763585 31 C 11.285912 6.619655 13.438929 4.229597 10.848254 32 H 4.932056 4.210174 4.841771 5.685543 6.023790 33 H 3.200706 3.813823 6.125283 4.665726 3.870580 34 H 2.644133 4.597197 5.107107 6.059861 4.134403 35 H 6.395690 4.867232 5.722407 4.890395 6.516176 36 H 6.130341 5.780772 4.311379 6.390279 6.561045 37 H 6.992467 4.638998 5.928886 5.348584 7.579847 38 H 3.676109 5.656119 5.115232 5.628937 3.138568 39 H 4.673301 7.271883 3.372147 7.420734 4.257638 40 H 5.014882 8.509355 2.162193 9.983296 6.292913 41 H 5.752484 9.428401 2.144692 9.837589 5.504528 42 H 1.081204 6.933260 5.138560 8.219816 3.149161 43 H 7.602233 1.080621 9.816618 2.946992 8.460037 44 H 3.135160 8.472865 6.176513 8.523560 1.081474 45 H 8.938722 2.724627 11.328468 2.165072 9.361475 46 H 7.495414 4.041940 8.879633 2.146510 7.179412 47 H 10.709648 5.065161 13.184780 3.407462 10.753425 48 H 9.557812 5.899373 11.170661 3.408667 8.934176 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137210 8.074164 7.516195 8.389082 33 H 5.701864 5.033269 6.817882 6.267522 7.067005 34 H 7.053690 6.561708 8.284116 7.868264 8.649443 35 H 6.246466 4.652249 7.182048 5.841681 7.013069 36 H 7.700592 6.336385 8.755509 7.577702 8.706265 37 H 6.539025 5.499035 7.627085 6.752671 7.724426 38 H 6.922311 5.333484 7.787592 6.409633 7.568114 39 H 8.795618 7.042533 9.686073 8.119184 9.389368 40 H 11.140714 10.255897 12.380691 11.587570 12.590575 41 H 11.208407 9.504665 12.145452 10.585482 11.866438 42 H 9.152758 8.599481 10.284820 9.794067 10.582058 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590785 8.255297 10.319893 9.086029 10.091648 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387694 3.255230 0.000000 34 H 10.013982 2.600326 1.779291 0.000000 35 H 8.253217 3.058780 4.263542 4.742527 0.000000 36 H 9.983791 2.497023 4.715376 4.521867 1.776177 37 H 9.030461 2.473889 4.856451 4.871169 1.774211 38 H 8.739404 4.031682 2.596256 3.461023 3.486423 39 H 10.539910 4.317394 4.524860 4.582937 3.537713 40 H 13.949298 4.492490 6.144176 4.647854 6.435130 41 H 13.012469 5.803930 6.595764 6.117202 5.550290 42 H 11.860606 4.892958 3.583633 2.543196 6.828785 43 H 6.630069 5.142328 4.653338 5.377854 5.923685 44 H 11.080678 6.955248 4.765037 5.186625 7.111200 45 H 4.579365 6.841123 5.852256 7.031718 6.730747 46 H 4.595074 5.569001 4.603924 6.095356 3.760394 47 H 2.674790 8.952425 7.677632 9.100703 8.212685 48 H 2.674673 8.044446 6.794594 8.420388 6.039908 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817236 0.000000 39 H 3.164087 4.705035 2.406570 0.000000 40 H 4.929351 6.131879 6.047390 4.950192 0.000000 41 H 4.515273 6.282798 4.761512 2.498849 4.299288 42 H 6.394275 7.166115 4.506692 5.344273 4.655070 43 H 6.816019 5.599289 6.650659 8.332481 9.349269 44 H 7.244546 8.325995 3.662061 4.639139 7.108597 45 H 8.028960 6.785747 7.414482 9.288299 11.167948 46 H 5.482139 4.845360 4.478955 6.044100 9.511425 47 H 9.751571 8.559794 8.797381 10.735304 13.276243 48 H 7.808076 7.139020 6.533360 8.108679 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217711 0.000000 43 H 10.473612 7.597073 0.000000 44 H 5.766185 4.166474 9.281429 0.000000 45 H 11.638150 9.138463 2.245586 10.004368 0.000000 46 H 8.497669 8.098895 4.796305 7.573846 4.297090 47 H 13.190351 11.064125 4.696871 11.209077 2.451696 48 H 10.539252 10.243404 6.345035 9.119083 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760683 0.0622962 0.0596274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.2644355472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-46825.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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2247 2094. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3350 2805. Error on total polarization charges = 0.01066 SCF Done: E(RPBE1PBE) = -1793.75127151 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 0.000000414 -0.000002890 -0.000001930 2 9 0.000000296 -0.000002236 -0.000000747 3 9 -0.000000150 0.000001181 -0.000000236 4 8 -0.000000110 0.000001364 0.000000566 5 7 -0.000000060 -0.000001044 0.000002796 6 7 0.000000090 -0.000000235 -0.000001274 7 7 -0.000000214 0.000000291 0.000003512 8 7 -0.000000118 -0.000001146 0.000004813 9 7 -0.000000324 0.000002423 0.000000029 10 6 -0.000000082 0.000000046 0.000000108 11 6 0.000000171 -0.000000370 -0.000001558 12 6 0.000000115 -0.000001306 0.000001178 13 6 -0.000000060 0.000000321 -0.000000042 14 6 0.000000033 0.000001051 -0.000002660 15 6 0.000000211 -0.000000963 -0.000001549 16 6 0.000000119 -0.000000798 -0.000000408 17 6 -0.000000200 0.000001791 0.000000332 18 6 0.000000188 -0.000001027 -0.000001398 19 6 0.000000094 -0.000000557 -0.000000476 20 6 -0.000000265 0.000002094 0.000000235 21 6 0.000000020 -0.000001865 0.000003475 22 6 0.000000433 -0.000002545 -0.000001696 23 6 -0.000000078 0.000000910 -0.000000146 24 6 0.000000092 -0.000000317 -0.000001054 25 6 -0.000000327 0.000000221 0.000004759 26 6 0.000000149 -0.000001160 -0.000001133 27 6 -0.000000114 0.000001233 -0.000000642 28 6 0.000000086 -0.000000448 -0.000000823 29 6 -0.000000295 0.000001937 -0.000000434 30 6 -0.000000105 0.000001094 -0.000000478 31 6 -0.000000054 0.000001930 -0.000000289 32 1 0.000000263 -0.000001284 -0.000001998 33 1 0.000000097 -0.000001416 0.000001350 34 1 0.000000232 -0.000002375 0.000000787 35 1 -0.000000100 0.000001923 -0.000002263 36 1 -0.000000017 0.000001446 -0.000002713 37 1 0.000000132 0.000000680 -0.000003818 38 1 -0.000000252 0.000001395 0.000001702 39 1 -0.000000354 0.000002691 0.000000614 40 1 0.000000208 -0.000001475 -0.000000801 41 1 -0.000000403 0.000003229 0.000000481 42 1 0.000000152 -0.000002912 0.000003137 43 1 0.000000527 -0.000003493 -0.000001801 44 1 -0.000000428 0.000001035 0.000005643 45 1 0.000000344 -0.000002364 -0.000001438 46 1 -0.000000188 0.000001870 -0.000000634 47 1 0.000000193 -0.000001095 -0.000000936 48 1 -0.000000356 0.000003165 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000028 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.18D-12 DEPred=-4.04D-12 R=-7.89D-01 Trust test=-7.89D-01 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00069 0.00190 0.00296 0.00308 0.00489 Eigenvalues --- 0.00553 0.01021 0.01235 0.01454 0.01516 Eigenvalues --- 0.01816 0.01881 0.01929 0.02012 0.02069 Eigenvalues --- 0.02097 0.02139 0.02171 0.02171 0.02185 Eigenvalues --- 0.02193 0.02208 0.02218 0.02235 0.02241 Eigenvalues --- 0.02268 0.02272 0.02281 0.02316 0.02477 Eigenvalues --- 0.02521 0.02908 0.03357 0.03973 0.04687 Eigenvalues --- 0.04886 0.05124 0.05416 0.05607 0.05672 Eigenvalues --- 0.05773 0.05981 0.06168 0.06796 0.07232 Eigenvalues --- 0.07560 0.08446 0.08868 0.09300 0.11934 Eigenvalues --- 0.12454 0.14401 0.14488 0.15065 0.15461 Eigenvalues --- 0.15953 0.15974 0.16001 0.16006 0.16036 Eigenvalues --- 0.16042 0.16059 0.16283 0.16322 0.16883 Eigenvalues --- 0.18711 0.18858 0.20274 0.21345 0.21509 Eigenvalues --- 0.21943 0.22478 0.22784 0.23378 0.23588 Eigenvalues --- 0.24047 0.24474 0.24549 0.24838 0.24991 Eigenvalues --- 0.25178 0.25781 0.25969 0.27020 0.27499 Eigenvalues --- 0.28139 0.28570 0.30041 0.30439 0.31144 Eigenvalues --- 0.32744 0.33036 0.33869 0.34455 0.34484 Eigenvalues --- 0.34514 0.34645 0.34776 0.35131 0.35287 Eigenvalues --- 0.35407 0.35446 0.35471 0.35529 0.35602 Eigenvalues --- 0.35762 0.35821 0.36033 0.36078 0.36302 Eigenvalues --- 0.37944 0.41114 0.42056 0.42623 0.42971 Eigenvalues --- 0.43548 0.43624 0.45313 0.45866 0.46233 Eigenvalues --- 0.46456 0.46593 0.47404 0.47736 0.48023 Eigenvalues --- 0.48365 0.49449 0.50517 0.51865 0.52214 Eigenvalues --- 0.53520 0.55148 0.55776 0.57595 0.61344 Eigenvalues --- 0.63673 0.64996 1.27712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.67815136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.91405994D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30122 0.00000 0.00000 0.00000 0.00000 3.30122 R2 3.23224 0.00000 0.00000 0.00000 0.00000 3.23224 R3 2.55164 -0.00000 0.00000 -0.00000 -0.00000 2.55164 R4 2.53100 0.00000 0.00000 0.00000 0.00000 2.53100 R5 2.65413 0.00000 0.00000 0.00000 0.00000 2.65413 R6 1.84547 -0.00000 0.00000 -0.00000 -0.00000 1.84547 R7 2.55033 0.00000 0.00000 0.00000 0.00000 2.55033 R8 2.73665 -0.00000 0.00000 -0.00000 -0.00000 2.73665 R9 2.53370 -0.00000 0.00000 -0.00000 -0.00000 2.53370 R10 2.45377 -0.00000 0.00000 -0.00000 -0.00000 2.45377 R11 2.60134 -0.00000 0.00000 0.00000 0.00000 2.60134 R12 2.49964 0.00000 0.00000 0.00000 0.00000 2.49964 R13 2.50135 0.00000 0.00000 0.00000 0.00000 2.50135 R14 2.55602 -0.00000 0.00000 -0.00000 -0.00000 2.55602 R15 2.19715 -0.00000 0.00000 -0.00000 -0.00000 2.19715 R16 2.94787 -0.00000 0.00000 0.00000 0.00000 2.94787 R17 2.92115 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 0.00000 -0.00000 -0.00000 2.89771 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84346 -0.00000 0.00000 -0.00000 -0.00000 2.84346 R21 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R23 2.05969 -0.00000 0.00000 0.00000 0.00000 2.05969 R24 2.63654 0.00000 0.00000 0.00000 0.00000 2.63654 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61656 0.00000 0.00000 -0.00000 -0.00000 2.61656 R30 2.62896 0.00000 0.00000 0.00000 0.00000 2.62896 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59453 0.00000 0.00000 0.00000 0.00000 2.59453 R33 2.77723 -0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65122 -0.00000 0.00000 -0.00000 -0.00000 2.65122 R41 2.65012 -0.00000 0.00000 -0.00000 -0.00000 2.65012 R42 2.04369 0.00000 0.00000 -0.00000 -0.00000 2.04369 R43 2.61608 0.00000 0.00000 0.00000 0.00000 2.61608 R44 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R45 2.61783 -0.00000 0.00000 -0.00000 -0.00000 2.61783 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R47 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64789 0.00000 0.00000 0.00000 0.00000 2.64789 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69905 0.00000 0.00000 0.00000 0.00000 2.69905 A1 1.56380 -0.00000 0.00000 0.00000 0.00000 1.56380 A2 1.86916 -0.00000 0.00000 0.00000 0.00000 1.86916 A3 2.09780 0.00000 0.00000 -0.00000 -0.00000 2.09780 A4 1.91100 -0.00000 0.00000 -0.00000 -0.00000 1.91100 A5 2.27369 0.00000 0.00000 0.00000 0.00000 2.27369 A6 1.95554 0.00000 0.00000 -0.00000 -0.00000 1.95554 A7 1.79356 0.00000 0.00000 0.00000 0.00000 1.79356 A8 1.79151 0.00000 0.00000 0.00000 0.00000 1.79151 A9 1.87362 0.00000 0.00000 -0.00000 -0.00000 1.87362 A10 1.90485 0.00000 0.00000 -0.00000 -0.00000 1.90485 A11 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A12 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91967 A13 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90874 A14 1.92462 -0.00000 0.00000 -0.00000 -0.00000 1.92462 A15 1.94182 0.00000 0.00000 -0.00000 -0.00000 1.94182 A16 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A17 1.85527 -0.00000 0.00000 0.00000 0.00000 1.85527 A18 1.92047 -0.00000 0.00000 0.00000 0.00000 1.92047 A19 1.90027 0.00000 0.00000 0.00000 0.00000 1.90027 A20 1.87270 0.00000 0.00000 0.00000 0.00000 1.87270 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89313 0.00000 0.00000 -0.00000 -0.00000 1.89313 A23 1.87750 0.00000 0.00000 0.00000 0.00000 1.87750 A24 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A25 1.94588 -0.00000 0.00000 -0.00000 -0.00000 1.94588 A26 1.90569 -0.00000 0.00000 -0.00000 -0.00000 1.90569 A27 2.14672 -0.00000 0.00000 -0.00000 -0.00000 2.14672 A28 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A29 2.02990 -0.00000 0.00000 0.00000 0.00000 2.02990 A30 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A31 1.93061 -0.00000 0.00000 -0.00000 -0.00000 1.93061 A32 1.91999 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89949 -0.00000 0.00000 -0.00000 -0.00000 1.89949 A34 1.89637 -0.00000 0.00000 -0.00000 -0.00000 1.89636 A35 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A36 1.98261 0.00000 0.00000 -0.00000 -0.00000 1.98261 A37 2.10882 0.00000 0.00000 0.00000 0.00000 2.10882 A38 2.19148 -0.00000 0.00000 -0.00000 -0.00000 2.19147 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A41 2.15791 0.00000 0.00000 -0.00000 -0.00000 2.15791 A42 2.13397 0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09250 -0.00000 0.00000 0.00000 0.00000 2.09250 A45 2.00049 0.00000 0.00000 0.00000 0.00000 2.00049 A46 2.07768 -0.00000 0.00000 0.00000 0.00000 2.07768 A47 2.20501 0.00000 0.00000 -0.00000 -0.00000 2.20501 A48 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A49 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A50 2.12409 -0.00000 0.00000 -0.00000 -0.00000 2.12409 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12150 0.00000 0.00000 0.00000 0.00000 2.12150 A53 2.09520 -0.00000 0.00000 -0.00000 -0.00000 2.09520 A54 1.92677 0.00000 0.00000 0.00000 0.00000 1.92677 A55 2.14387 -0.00000 0.00000 0.00000 0.00000 2.14387 A56 2.21252 -0.00000 0.00000 -0.00000 -0.00000 2.21252 A57 1.92231 -0.00000 0.00000 -0.00000 -0.00000 1.92231 A58 2.10615 0.00000 0.00000 -0.00000 -0.00000 2.10615 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06894 0.00000 0.00000 -0.00000 -0.00000 2.06894 A61 2.08475 0.00000 0.00000 0.00000 0.00000 2.08475 A62 2.12949 -0.00000 0.00000 0.00000 0.00000 2.12949 A63 2.12501 -0.00000 0.00000 -0.00000 -0.00000 2.12501 A64 2.08570 -0.00000 0.00000 0.00000 0.00000 2.08571 A65 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 A66 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A67 2.12298 0.00000 0.00000 0.00000 0.00000 2.12298 A68 2.15831 0.00000 0.00000 0.00000 0.00000 2.15831 A69 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A70 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A71 2.07154 0.00000 0.00000 0.00000 0.00000 2.07154 A72 2.11046 0.00000 0.00000 -0.00000 -0.00000 2.11046 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.09896 -0.00000 0.00000 -0.00000 -0.00000 2.09896 A75 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A76 2.09876 0.00000 0.00000 -0.00000 -0.00000 2.09876 A77 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A78 2.09010 -0.00000 0.00000 0.00000 0.00000 2.09010 A79 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A80 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A81 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09277 A82 2.09462 0.00000 0.00000 0.00000 0.00000 2.09462 A83 2.09580 0.00000 0.00000 0.00000 0.00000 2.09580 A84 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A85 3.14165 0.00000 0.00000 0.00000 0.00000 3.14165 D1 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D2 3.12444 0.00000 0.00000 0.00000 0.00000 3.12444 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D5 -2.81115 0.00000 0.00000 0.00000 0.00000 -2.81114 D6 -0.73110 -0.00000 0.00000 0.00000 0.00000 -0.73110 D7 1.39007 0.00000 0.00000 0.00000 0.00000 1.39008 D8 3.10558 0.00000 0.00000 -0.00000 -0.00000 3.10558 D9 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D10 -0.98433 -0.00000 0.00000 -0.00001 -0.00001 -0.98434 D11 1.10212 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1.13859 -0.00000 0.00000 -0.00000 -0.00000 1.13859 D48 -3.09613 -0.00000 0.00000 -0.00001 -0.00001 -3.09614 D49 0.04932 -0.00000 0.00000 -0.00001 -0.00001 0.04931 D50 1.12639 -0.00000 0.00000 -0.00001 -0.00001 1.12639 D51 -2.01134 -0.00000 0.00000 -0.00001 -0.00001 -2.01134 D52 -0.98665 -0.00000 0.00000 -0.00001 -0.00001 -0.98666 D53 2.15880 -0.00000 0.00000 -0.00001 -0.00001 2.15880 D54 1.12699 0.00000 0.00000 -0.00000 -0.00000 1.12699 D55 -0.97566 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.06934 0.00000 0.00000 0.00000 0.00000 -1.06933 D58 3.11120 0.00000 0.00000 0.00000 0.00000 3.11120 D59 1.02258 0.00000 0.00000 0.00000 0.00000 1.02258 D60 -3.11720 -0.00000 0.00000 -0.00000 -0.00000 -3.11720 D61 1.06334 -0.00000 0.00000 -0.00000 -0.00000 1.06334 D62 -1.02528 -0.00000 0.00000 -0.00000 -0.00000 -1.02528 D63 1.91648 -0.00000 0.00000 -0.00004 -0.00004 1.91644 D64 -1.25243 -0.00000 0.00000 -0.00004 -0.00004 -1.25247 D65 -2.18631 -0.00000 0.00000 -0.00004 -0.00004 -2.18635 D66 0.92796 -0.00000 0.00000 -0.00004 -0.00004 0.92792 D67 -0.12139 -0.00000 0.00000 -0.00004 -0.00004 -0.12143 D68 2.99289 -0.00000 0.00000 -0.00004 -0.00004 2.99285 D69 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D70 3.14062 0.00000 0.00000 -0.00000 -0.00000 3.14062 D71 3.13597 -0.00000 0.00000 0.00000 0.00000 3.13597 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D74 0.00854 -0.00000 0.00000 0.00000 0.00000 0.00854 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12944 -0.00000 0.00000 -0.00000 -0.00000 -3.12944 D77 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D78 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D81 -0.00056 -0.00000 0.00000 -0.00000 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 0.00000 0.00000 -3.14085 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00772 0.00000 0.00000 -0.00000 -0.00000 -0.00772 D85 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D86 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13796 D87 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 D88 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D89 -3.12419 0.00000 0.00000 -0.00004 -0.00004 -3.12424 D90 0.01758 -0.00000 0.00000 -0.00004 -0.00004 0.01754 D91 0.01578 -0.00000 0.00000 -0.00005 -0.00005 0.01574 D92 -3.12563 -0.00000 0.00000 -0.00005 -0.00005 -3.12568 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 0.00000 0.00000 0.00000 0.00000 -0.00213 D100 3.13803 0.00000 0.00000 0.00000 0.00000 3.13803 D101 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D102 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D103 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D104 -3.14052 0.00000 0.00000 -0.00001 -0.00001 -3.14053 D105 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D106 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D107 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D108 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D109 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14026 D112 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D113 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D114 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D115 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14128 -0.00000 0.00000 0.00000 0.00000 3.14128 D120 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D121 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D122 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D123 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D124 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.411512D-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) 1.7469 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3503 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3393 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4045 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3496 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4482 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2985 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3766 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3237 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3526 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -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) 1.5047 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -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) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.373 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4696 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -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) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.403 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4024 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4283 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5992 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.0948 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.195 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4925 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2728 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.044 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7637 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.646 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3506 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1399 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6781 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9887 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3629 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2728 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2582 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8578 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2989 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0348 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8775 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2979 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4006 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4682 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5729 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6551 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4907 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.188 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9981 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6969 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3047 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3237 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.616 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0073 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8329 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6537 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3528 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5949 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8266 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5622 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3146 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0462 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6392 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2676 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8395 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8912 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6196 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0424 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.338 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3762 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9222 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7015 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4008 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5528 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0463 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.396 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8344 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.768 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1404 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6735 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1858 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5416 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4475 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0109 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7541 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5021 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7438 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6996 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.638 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6618 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8694 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.44 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6906 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9203 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8184 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2613 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8055 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2504 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9441 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7539 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3203 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9258 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9071 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0127 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0802 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0033 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4065 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0173 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9784 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0666 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8888 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6456 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9365 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0016 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.3983 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1464 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8682 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.0499 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.4054 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4201 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2974 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8744 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9578 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4652 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4679 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.0014 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2956 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7866 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2975 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9798 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4442 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9995 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4696 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8141 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9921 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.2668 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3815 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6235 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3646 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.9871 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1356 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.6055 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2538 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8303 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.6034 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9837 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.644 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9223 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.458 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.9496 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3833 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2364 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3957 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8255 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5373 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2415 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.5313 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6899 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5716 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9012 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5706 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2684 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2588 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5894 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6022 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.925 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7444 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.8039 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.7611 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.2688 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.1662 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.9574 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.4776 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.11 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9441 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6778 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2681 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9862 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4894 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2208 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3036 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8275 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1729 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1196 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.88 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0323 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9574 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4826 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4424 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0149 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.792 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.8958 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1188 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -179.0055 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.0048 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 0.9017 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -179.088 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9927 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0888 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0069 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9116 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9518 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1304 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.122 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7958 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9933 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.0711 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0035 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9391 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.9932 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0571 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0168 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.933 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0133 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.978 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9234 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0413 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.013 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9983 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.936 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0494 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0172 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9804 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.982 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0156 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0041 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9934 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9813 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751187 -1.699248 2.560503 2 9 0 -3.564193 -1.141105 1.726133 3 9 0 -6.997840 -1.095839 -1.446786 4 8 0 -0.865138 0.299070 -1.248644 5 7 0 -2.138653 2.031013 0.744871 6 7 0 1.551823 -1.018692 0.226080 7 7 0 -1.836881 2.740379 -0.362871 8 7 0 -3.519305 3.728135 0.763267 9 7 0 8.662006 0.908867 -1.677631 10 6 0 -1.555347 -0.206469 -0.134791 11 6 0 -0.883261 -1.559390 0.254228 12 6 0 -1.436200 0.798075 1.034055 13 6 0 -3.029950 -0.451161 -0.476840 14 6 0 -0.800272 -2.502934 -0.946766 15 6 0 0.480483 -1.380419 0.864379 16 6 0 -3.962136 -0.902151 0.458155 17 6 0 -3.507685 -0.230964 -1.770220 18 6 0 2.651601 -0.963647 1.052159 19 6 0 -5.296490 -1.126389 0.164210 20 6 0 -4.838483 -0.442003 -2.116391 21 6 0 -3.143200 2.630385 1.400099 22 6 0 2.402603 -1.301862 2.359310 23 6 0 -5.711761 -0.886708 -1.136762 24 6 0 3.948682 -0.565172 0.487658 25 6 0 -2.694725 3.745793 -0.308764 26 6 0 5.110003 -0.509861 1.272885 27 6 0 4.036699 -0.229479 -0.871105 28 6 0 6.322516 -0.131818 0.722082 29 6 0 5.244338 0.150051 -1.433791 30 6 0 6.396678 0.201020 -0.638249 31 6 0 7.645443 0.591251 -1.211206 32 1 0 -1.524023 -2.012522 1.016874 33 1 0 -0.379380 1.029932 1.189457 34 1 0 -1.852677 0.390291 1.955048 35 1 0 -0.145853 -2.084493 -1.712889 36 1 0 -1.791242 -2.664049 -1.378796 37 1 0 -0.399265 -3.470752 -0.634976 38 1 0 -1.068405 1.252671 -1.303770 39 1 0 -2.801797 0.108783 -2.519685 40 1 0 -5.983364 -1.475426 0.925936 41 1 0 -5.196866 -0.267924 -3.124648 42 1 0 -3.555670 2.243227 2.321500 43 1 0 3.085088 -1.341566 3.196197 44 1 0 -2.716477 4.514497 -1.069163 45 1 0 5.073562 -0.764733 2.326777 46 1 0 3.139879 -0.270742 -1.478723 47 1 0 7.214248 -0.092852 1.338416 48 1 0 5.301300 0.407746 -2.486038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430598 0.000000 3 F 8.744706 4.675404 0.000000 4 O 4.595148 4.267119 6.292462 0.000000 5 N 5.055941 3.613499 6.179990 2.931820 0.000000 6 N 2.560020 5.332801 8.712128 3.122981 4.815543 7 N 5.912233 4.734286 6.521268 2.772880 1.349577 8 N 7.136081 4.963731 6.344704 4.780259 2.187867 9 N 9.345860 12.855658 15.789329 9.556273 11.125734 10 C 3.848779 2.893449 5.668601 1.404503 2.473940 11 C 2.830174 3.086886 6.363679 2.390152 3.835066 12 C 3.653947 2.961038 6.377565 2.405376 1.448173 13 C 5.008011 2.369501 4.135282 2.417631 2.906575 14 C 3.918402 4.078999 6.374934 2.818966 5.020914 15 C 1.746932 4.142378 7.832483 3.015998 4.302560 16 C 5.222130 1.350269 3.589125 3.734634 3.465653 17 C 6.248921 3.613314 3.610235 2.745185 3.649175 18 C 2.535307 6.254744 9.968646 4.388120 5.657645 19 C 6.530298 2.332525 2.343253 4.864666 4.503143 20 C 7.395837 4.108229 2.353443 4.133963 4.646688 21 C 5.937888 3.808893 6.070235 4.200052 1.340778 22 C 1.710429 6.002450 10.143823 5.124299 5.859818 23 C 7.489972 3.587887 1.339347 4.990826 4.982042 24 C 3.975775 7.636021 11.128793 5.189848 6.622838 25 C 7.053756 5.364564 6.576724 4.013809 2.088021 26 C 4.698072 8.708938 12.423360 6.535655 7.699211 27 C 4.973002 8.083952 11.083459 4.944685 6.771719 28 C 6.072588 9.988683 13.530159 7.465372 8.733254 29 C 6.289889 9.446821 12.305419 6.114097 7.924212 30 C 6.761257 10.325238 13.481420 7.288083 8.838199 31 C 8.185532 11.716867 14.742032 8.515677 10.081055 32 H 2.767221 2.329101 6.072281 3.303053 4.099016 33 H 3.256743 3.891588 7.434561 2.591227 2.072404 34 H 3.393060 2.307999 6.344585 3.353684 2.058709 35 H 4.383488 4.939828 6.928057 2.532641 5.191264 36 H 4.786738 3.886297 5.438067 3.107199 5.164713 37 H 3.830516 4.584634 7.059777 3.847751 5.932864 38 H 5.192046 4.597764 6.379198 0.976581 2.438888 39 H 6.457630 4.491152 4.495443 2.324307 3.846044 40 H 6.933692 2.569917 2.608268 5.837284 5.206699 41 H 8.351584 5.192123 2.596954 4.754445 5.441595 42 H 5.843736 3.436312 6.099006 4.874899 2.130430 43 H 2.445228 6.812798 11.103293 6.168677 6.683619 44 H 7.988104 6.365386 7.067428 4.607547 3.129264 45 H 4.428417 8.666790 12.651805 7.013092 7.895231 46 H 4.905285 7.481525 10.171290 4.051885 6.172952 47 H 6.770906 10.836234 14.517121 8.492524 9.609363 48 H 7.114108 9.936714 12.434213 6.290302 8.272041 6 7 8 9 10 6 N 0.000000 7 N 5.095174 0.000000 8 N 6.966870 2.252643 0.000000 9 N 7.608831 10.738234 12.739333 0.000000 10 C 3.231786 2.969040 4.488291 10.393202 0.000000 11 C 2.494550 4.447270 5.930073 10.046716 1.559945 12 C 3.589115 2.425797 3.605261 10.456543 1.545803 13 C 4.669993 3.409153 4.386781 11.831881 1.533403 14 C 3.018426 5.376599 7.010248 10.085101 2.550135 15 C 1.298477 4.884393 6.488902 8.867918 2.553645 16 C 5.520071 4.296372 4.661410 12.930983 2.574527 17 C 5.495849 3.687967 4.700336 12.223305 2.546930 18 C 1.376571 5.989039 7.757342 6.861708 4.436280 19 C 6.849440 5.215228 5.204197 14.225831 3.864169 20 C 6.830502 4.712961 5.236670 13.574998 3.842030 21 C 6.061133 2.196960 1.323656 12.320672 3.595123 22 C 2.314018 6.459350 7.932037 7.769450 4.804768 23 C 7.391510 5.363708 5.451032 14.495579 4.329254 24 C 2.453373 6.717352 8.618543 5.392281 5.550716 25 C 6.404651 1.322755 1.352588 11.785470 4.116895 26 C 3.743709 7.842128 9.627320 4.830637 6.819128 27 C 2.828654 6.601311 8.684877 4.831126 5.640361 28 C 4.877712 8.717935 10.571773 3.509255 7.924679 29 C 4.213763 7.615795 9.717572 3.509375 6.931827 30 C 5.070244 8.620654 10.617510 2.590961 7.978359 31 C 6.464512 9.759759 11.763936 1.162684 9.297826 32 H 3.327744 4.958996 6.082813 10.933895 2.142227 33 H 2.975652 2.731238 4.161859 9.485859 2.159912 34 H 4.070035 3.300896 3.916529 11.136600 2.193617 35 H 2.788841 5.287865 7.162274 9.302679 2.829141 36 H 4.056958 5.499275 6.959501 11.051037 2.764578 37 H 3.249732 6.381139 7.969549 10.118044 3.498893 38 H 3.790135 1.920708 4.050615 9.743658 1.932024 39 H 5.269197 3.536694 4.938857 11.522498 2.709380 40 H 7.581389 6.052054 5.759783 15.064869 4.726809 41 H 7.572043 5.288364 5.822248 13.983813 4.712078 42 H 6.412284 3.226026 2.152757 12.924596 4.004456 43 H 3.358086 7.318130 8.674044 7.740844 5.823879 44 H 7.107195 2.102387 2.149581 11.951597 4.950636 45 H 4.108536 8.202088 9.821802 5.631443 7.093195 46 H 2.446978 5.922846 8.084693 5.650215 4.884202 47 H 5.844444 9.635587 11.407888 3.492276 8.893203 48 H 4.842405 7.804015 9.969255 3.492705 7.274561 11 12 13 14 15 11 C 0.000000 12 C 2.543917 0.000000 13 C 2.524065 2.526546 0.000000 14 C 1.529559 3.901887 3.066279 0.000000 15 C 1.504697 2.906596 3.871114 2.486086 0.000000 16 C 3.154840 3.098836 1.395199 3.812308 4.486716 17 C 3.570813 3.635098 1.396263 3.629050 4.916080 18 C 3.672445 4.451304 5.905971 4.275574 2.218719 19 C 4.435334 4.400232 2.450324 4.831679 5.824791 20 C 4.744698 4.799858 2.441106 4.682158 6.169036 21 C 4.896382 2.530849 3.609938 6.111305 5.431816 22 C 3.910830 4.571919 6.187089 4.757218 2.436296 23 C 5.069691 5.082457 2.795945 5.174070 6.526270 24 C 4.938688 5.581572 7.045890 5.325886 3.582590 25 C 5.634121 3.475067 4.213673 6.560685 6.142984 26 C 6.169149 6.679859 8.326093 6.620465 4.728341 27 C 5.219296 5.885417 7.081110 5.345149 4.121073 28 C 7.360711 7.820466 9.434405 7.690342 5.975667 29 C 6.581722 7.151209 8.351111 6.619127 5.506200 30 C 7.542749 8.031628 9.450540 7.694325 6.305569 31 C 8.916924 9.357361 10.751275 8.998556 7.715710 32 H 1.094319 2.812021 2.633789 2.149465 2.107333 33 H 2.798774 1.093058 3.463481 4.149909 2.579696 34 H 2.762935 1.089940 2.829857 4.230701 3.125477 35 H 2.165421 4.185677 3.537457 1.091009 2.744144 36 H 2.170591 4.234880 2.691615 1.092990 3.440970 37 H 2.162925 4.699339 4.007923 1.093020 2.718734 38 H 3.220143 2.409846 2.726631 3.782052 3.746076 39 H 3.762734 3.868986 2.130447 3.647086 4.943983 40 H 5.144832 5.084998 3.426304 5.605999 6.464838 41 H 5.629553 5.707344 3.426366 5.391519 7.027252 42 H 5.086775 2.870215 3.920053 6.387474 5.616453 43 H 4.944737 5.449309 7.188722 5.797322 3.496120 44 H 6.481060 4.458074 5.010676 7.275380 6.979195 45 H 6.356940 6.818394 8.580531 6.945456 4.859430 46 H 4.566112 5.328876 6.253247 4.559655 3.714013 47 H 8.300353 8.701531 10.409954 8.675431 6.872128 48 H 7.044677 7.611656 8.613032 6.933296 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371218 0.000000 18 C 6.640642 6.814650 0.000000 19 C 1.384626 2.782738 7.999193 0.000000 20 C 2.758261 1.391184 8.149428 2.424725 0.000000 21 C 3.746562 4.286151 6.827726 4.503047 4.967821 22 C 6.654627 7.289125 1.372965 8.007827 8.555967 23 C 2.367528 2.385208 8.645410 1.386515 1.385659 24 C 7.918047 7.797893 1.469648 9.267837 9.165725 25 C 4.878307 4.314088 7.253560 5.543559 5.039925 26 C 9.117093 9.143459 2.509659 10.483529 10.510194 27 C 8.136387 7.597773 2.481219 9.433173 8.964640 28 C 10.316837 10.141709 3.778426 11.674832 11.520461 29 C 9.457576 8.766771 3.760659 10.737410 10.123228 30 C 10.474927 9.978195 4.270776 11.795598 11.350208 31 C 11.821713 11.197357 5.699034 13.127669 12.559275 32 H 2.736692 3.857040 4.305487 3.967843 4.823849 33 H 4.135684 4.487298 3.630434 5.466153 5.742719 34 H 2.891524 4.123425 4.789246 4.167405 5.117066 35 H 4.547018 3.839371 4.089931 5.565117 4.988122 36 H 3.345363 3.003213 5.342261 4.126988 3.842813 37 H 4.526223 4.631121 4.294157 5.487946 5.574457 38 H 4.015136 2.892895 4.929595 5.068688 4.212572 39 H 3.352001 1.084161 6.606642 3.866839 2.148046 40 H 2.152400 3.866126 8.651039 1.083443 3.410934 41 H 3.842302 2.165449 8.917857 3.400511 1.084124 42 H 3.678406 4.781851 7.101090 4.363332 5.343308 43 H 7.573198 8.328469 2.219827 8.915723 9.582055 44 H 5.764065 4.861779 7.957784 6.324340 5.492403 45 H 9.227918 9.524080 2.744106 10.599315 10.867131 46 H 7.388422 6.654071 2.669063 8.637342 8.005636 47 H 11.240168 11.164343 4.653814 12.608154 12.542963 48 H 9.807922 8.861070 4.628224 11.031344 10.182038 21 22 23 24 25 21 C 0.000000 22 C 6.865754 0.000000 23 C 5.040150 8.845212 0.000000 24 C 7.831917 2.536958 9.801341 0.000000 25 C 2.089372 7.653769 5.590004 7.959495 0.000000 26 C 8.831348 3.022847 11.093196 1.402964 9.029175 27 C 8.055318 3.775693 9.774201 1.402382 7.837799 28 C 9.883787 4.406272 12.200368 2.424425 9.869607 29 C 9.194226 4.956927 11.009051 2.425332 8.787706 30 C 10.053156 5.215040 12.167414 2.801321 9.763585 31 C 11.285912 6.619655 13.438929 4.229597 10.848254 32 H 4.932056 4.210174 4.841771 5.685543 6.023790 33 H 3.200706 3.813823 6.125283 4.665726 3.870580 34 H 2.644133 4.597197 5.107107 6.059861 4.134403 35 H 6.395690 4.867232 5.722407 4.890395 6.516176 36 H 6.130341 5.780772 4.311379 6.390279 6.561045 37 H 6.992467 4.638998 5.928886 5.348584 7.579847 38 H 3.676109 5.656119 5.115232 5.628937 3.138568 39 H 4.673301 7.271883 3.372147 7.420734 4.257638 40 H 5.014882 8.509355 2.162193 9.983296 6.292913 41 H 5.752484 9.428401 2.144692 9.837589 5.504528 42 H 1.081204 6.933260 5.138560 8.219816 3.149161 43 H 7.602233 1.080621 9.816618 2.946992 8.460037 44 H 3.135160 8.472865 6.176513 8.523560 1.081474 45 H 8.938722 2.724627 11.328468 2.165072 9.361475 46 H 7.495414 4.041940 8.879633 2.146510 7.179412 47 H 10.709648 5.065161 13.184780 3.407462 10.753425 48 H 9.557812 5.899373 11.170661 3.408667 8.934176 26 27 28 29 30 26 C 0.000000 27 C 2.413978 0.000000 28 C 1.384372 2.787963 0.000000 29 C 2.789198 1.385298 2.426872 0.000000 30 C 2.411081 2.410197 1.402420 1.401204 0.000000 31 C 3.716397 3.716490 2.451646 2.451430 1.428277 32 H 6.806897 6.137210 8.074164 7.516195 8.389082 33 H 5.701864 5.033269 6.817882 6.267522 7.067005 34 H 7.053690 6.561708 8.284116 7.868264 8.649443 35 H 6.246466 4.652249 7.182048 5.841681 7.013069 36 H 7.700592 6.336385 8.755509 7.577702 8.706265 37 H 6.539025 5.499035 7.627085 6.752671 7.724426 38 H 6.922311 5.333484 7.787592 6.409633 7.568114 39 H 8.795618 7.042533 9.686073 8.119184 9.389368 40 H 11.140714 10.255897 12.380691 11.587570 12.590575 41 H 11.208407 9.504665 12.145452 10.585482 11.866438 42 H 9.152758 8.599481 10.284820 9.794067 10.582058 43 H 2.913956 4.322643 4.250372 5.322036 5.296146 44 H 9.590785 8.255297 10.319893 9.086029 10.091648 45 H 1.084885 3.404119 2.129673 3.873999 3.387430 46 H 3.392627 1.084062 3.871953 2.146587 3.396424 47 H 2.146168 3.872657 1.084700 3.409499 2.159163 48 H 3.874029 2.147854 3.409699 1.084838 2.157989 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.387694 3.255230 0.000000 34 H 10.013982 2.600326 1.779291 0.000000 35 H 8.253217 3.058780 4.263542 4.742527 0.000000 36 H 9.983791 2.497023 4.715376 4.521867 1.776177 37 H 9.030461 2.473889 4.856451 4.871169 1.774211 38 H 8.739404 4.031682 2.596256 3.461023 3.486423 39 H 10.539910 4.317394 4.524860 4.582937 3.537713 40 H 13.949298 4.492490 6.144176 4.647854 6.435130 41 H 13.012469 5.803930 6.595764 6.117202 5.550290 42 H 11.860606 4.892958 3.583633 2.543196 6.828785 43 H 6.630069 5.142328 4.653338 5.377854 5.923685 44 H 11.080678 6.955248 4.765037 5.186625 7.111200 45 H 4.579365 6.841123 5.852256 7.031718 6.730747 46 H 4.595074 5.569001 4.603924 6.095356 3.760394 47 H 2.674790 8.952425 7.677632 9.100703 8.212685 48 H 2.674673 8.044446 6.794594 8.420388 6.039908 36 37 38 39 40 36 H 0.000000 37 H 1.772467 0.000000 38 H 3.983568 4.817236 0.000000 39 H 3.164087 4.705035 2.406570 0.000000 40 H 4.929351 6.131879 6.047390 4.950192 0.000000 41 H 4.515273 6.282798 4.761512 2.498849 4.299288 42 H 6.394275 7.166115 4.506692 5.344273 4.655070 43 H 6.816019 5.599289 6.650659 8.332481 9.349269 44 H 7.244546 8.325995 3.662061 4.639139 7.108597 45 H 8.028960 6.785747 7.414482 9.288299 11.167948 46 H 5.482139 4.845360 4.478955 6.044100 9.511425 47 H 9.751571 8.559794 8.797381 10.735304 13.276243 48 H 7.808076 7.139020 6.533360 8.108679 11.938658 41 42 43 44 45 41 H 0.000000 42 H 6.217711 0.000000 43 H 10.473612 7.597073 0.000000 44 H 5.766185 4.166474 9.281429 0.000000 45 H 11.638150 9.138463 2.245586 10.004368 0.000000 46 H 8.497669 8.098895 4.796305 7.573846 4.297090 47 H 13.190351 11.064125 4.696871 11.209077 2.451696 48 H 10.539252 10.243404 6.345035 9.119083 4.958806 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479268 4.305395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760683 0.0622962 0.0596274 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08464 -24.81491 -24.80510 -19.22955 -14.50652 Alpha occ. eigenvalues -- -14.44224 -14.41118 -14.40903 -14.40427 -10.33937 Alpha occ. eigenvalues -- -10.33553 -10.32499 -10.31542 -10.31255 -10.29495 Alpha occ. eigenvalues -- -10.29257 -10.28956 -10.28852 -10.28850 -10.27955 Alpha occ. eigenvalues -- -10.27467 -10.26749 -10.26677 -10.26600 -10.26156 Alpha occ. eigenvalues -- -10.25892 -10.25787 -10.25603 -10.25473 -10.25076 Alpha occ. eigenvalues -- -10.22721 -8.05321 -5.99013 -5.98652 -5.98397 Alpha occ. eigenvalues -- -1.27210 -1.26561 -1.13158 -1.06896 -1.00887 Alpha occ. eigenvalues -- -0.94746 -0.94290 -0.90794 -0.90666 -0.88425 Alpha occ. eigenvalues -- -0.85335 -0.83572 -0.82559 -0.79781 -0.79156 Alpha occ. eigenvalues -- -0.78965 -0.77078 -0.75361 -0.69639 -0.68088 Alpha occ. eigenvalues -- -0.66267 -0.66127 -0.65915 -0.64779 -0.62858 Alpha occ. eigenvalues -- -0.62150 -0.60927 -0.58705 -0.58006 -0.56690 Alpha occ. eigenvalues -- -0.56167 -0.55664 -0.53954 -0.53614 -0.51697 Alpha occ. eigenvalues -- -0.51344 -0.50383 -0.49656 -0.49299 -0.48629 Alpha occ. eigenvalues -- -0.48280 -0.47492 -0.46632 -0.46357 -0.45772 Alpha occ. eigenvalues -- -0.45426 -0.45098 -0.44861 -0.44636 -0.44118 Alpha occ. eigenvalues -- -0.43025 -0.41962 -0.41849 -0.40696 -0.40451 Alpha occ. eigenvalues -- -0.39268 -0.39065 -0.38631 -0.38215 -0.37819 Alpha occ. eigenvalues -- -0.37591 -0.37464 -0.37266 -0.36862 -0.36034 Alpha occ. eigenvalues -- -0.35094 -0.34047 -0.31922 -0.31232 -0.30876 Alpha occ. eigenvalues -- -0.30486 -0.29710 -0.29045 -0.28628 -0.28419 Alpha occ. eigenvalues -- -0.27590 -0.26130 -0.24061 Alpha virt. eigenvalues -- -0.06345 -0.02809 -0.01313 -0.01117 -0.00246 Alpha virt. eigenvalues -- 0.00173 0.01840 0.03525 0.04012 0.04735 Alpha virt. eigenvalues -- 0.08724 0.09237 0.10529 0.11148 0.11302 Alpha virt. eigenvalues -- 0.12871 0.13326 0.13508 0.14383 0.15107 Alpha virt. eigenvalues -- 0.15337 0.15573 0.16053 0.16240 0.17213 Alpha virt. eigenvalues -- 0.17656 0.18008 0.18184 0.18793 0.18989 Alpha virt. eigenvalues -- 0.19435 0.20450 0.20685 0.21343 0.21884 Alpha virt. eigenvalues -- 0.22304 0.22651 0.23333 0.24152 0.24868 Alpha virt. eigenvalues -- 0.25570 0.25985 0.26635 0.27384 0.28001 Alpha virt. eigenvalues -- 0.29464 0.30609 0.30710 0.31380 0.32800 Alpha virt. eigenvalues -- 0.33633 0.33972 0.34973 0.35954 0.37348 Alpha virt. eigenvalues -- 0.38255 0.38865 0.39563 0.40806 0.41058 Alpha virt. eigenvalues -- 0.44075 0.44370 0.45485 0.45940 0.48893 Alpha virt. eigenvalues -- 0.49457 0.50677 0.50990 0.51632 0.52527 Alpha virt. eigenvalues -- 0.52675 0.53292 0.53406 0.53965 0.54721 Alpha virt. eigenvalues -- 0.54956 0.55148 0.55510 0.55718 0.56928 Alpha virt. eigenvalues -- 0.57675 0.58061 0.58319 0.59075 0.59159 Alpha virt. eigenvalues -- 0.59598 0.59818 0.60033 0.60465 0.60929 Alpha virt. eigenvalues -- 0.61546 0.61874 0.62698 0.62854 0.63634 Alpha virt. eigenvalues -- 0.64349 0.65572 0.65829 0.66220 0.66446 Alpha virt. eigenvalues -- 0.66582 0.66845 0.67213 0.67327 0.68505 Alpha virt. eigenvalues -- 0.69409 0.70778 0.71857 0.72163 0.73377 Alpha virt. eigenvalues -- 0.73526 0.74607 0.75295 0.75532 0.76653 Alpha virt. eigenvalues -- 0.77652 0.78290 0.79042 0.79205 0.79798 Alpha virt. eigenvalues -- 0.79976 0.80643 0.80835 0.81474 0.81560 Alpha virt. eigenvalues -- 0.82712 0.82950 0.83464 0.83827 0.84530 Alpha virt. eigenvalues -- 0.84780 0.85044 0.85367 0.86516 0.87113 Alpha virt. eigenvalues -- 0.87763 0.87900 0.88615 0.88757 0.89437 Alpha virt. eigenvalues -- 0.89835 0.90601 0.91107 0.91465 0.92381 Alpha virt. eigenvalues -- 0.93294 0.94174 0.94983 0.95859 0.96231 Alpha virt. eigenvalues -- 0.96460 0.96833 0.98341 0.98787 0.99607 Alpha virt. eigenvalues -- 1.00226 1.00708 1.01318 1.02553 1.03608 Alpha virt. eigenvalues -- 1.04646 1.05740 1.06218 1.08070 1.10205 Alpha virt. eigenvalues -- 1.11144 1.12617 1.13546 1.14375 1.14836 Alpha virt. eigenvalues -- 1.15794 1.16565 1.17454 1.17984 1.18600 Alpha virt. eigenvalues -- 1.19425 1.19970 1.21889 1.22751 1.22935 Alpha virt. eigenvalues -- 1.23602 1.24044 1.26039 1.26838 1.28600 Alpha virt. eigenvalues -- 1.29023 1.29428 1.31069 1.31642 1.31969 Alpha virt. eigenvalues -- 1.33404 1.34076 1.34796 1.35711 1.36611 Alpha virt. eigenvalues -- 1.36977 1.37771 1.37903 1.38289 1.38389 Alpha virt. eigenvalues -- 1.38865 1.39772 1.40046 1.40814 1.42151 Alpha virt. eigenvalues -- 1.43590 1.43800 1.44259 1.45191 1.46147 Alpha virt. eigenvalues -- 1.47526 1.48179 1.49330 1.50146 1.50567 Alpha virt. eigenvalues -- 1.52201 1.52547 1.52638 1.53976 1.54960 Alpha virt. eigenvalues -- 1.57692 1.59105 1.60907 1.63216 1.63963 Alpha virt. eigenvalues -- 1.65336 1.66680 1.68692 1.69546 1.71259 Alpha virt. eigenvalues -- 1.72702 1.74267 1.75559 1.75845 1.76293 Alpha virt. eigenvalues -- 1.77114 1.77662 1.77904 1.78866 1.80573 Alpha virt. eigenvalues -- 1.80938 1.81227 1.81783 1.82201 1.82463 Alpha virt. eigenvalues -- 1.82744 1.83869 1.85592 1.86396 1.86988 Alpha virt. eigenvalues -- 1.87948 1.89126 1.90176 1.90852 1.91837 Alpha virt. eigenvalues -- 1.92319 1.92759 1.93340 1.93764 1.94040 Alpha virt. eigenvalues -- 1.94206 1.94921 1.96023 1.96644 1.97262 Alpha virt. eigenvalues -- 1.97470 1.98554 1.98852 1.99059 2.00982 Alpha virt. eigenvalues -- 2.01411 2.01731 2.03669 2.04630 2.06024 Alpha virt. eigenvalues -- 2.06061 2.06911 2.07088 2.07323 2.09143 Alpha virt. eigenvalues -- 2.09194 2.10686 2.11540 2.12349 2.13181 Alpha virt. eigenvalues -- 2.13408 2.13796 2.15267 2.16136 2.17215 Alpha virt. eigenvalues -- 2.18470 2.19318 2.20967 2.22313 2.23031 Alpha virt. eigenvalues -- 2.23809 2.25013 2.25448 2.26922 2.27046 Alpha virt. eigenvalues -- 2.27529 2.28266 2.28819 2.29360 2.30462 Alpha virt. eigenvalues -- 2.30900 2.31851 2.31931 2.33054 2.34251 Alpha virt. eigenvalues -- 2.35620 2.36061 2.37076 2.38033 2.38984 Alpha virt. eigenvalues -- 2.39676 2.40884 2.40946 2.41811 2.42212 Alpha virt. eigenvalues -- 2.43006 2.44788 2.46240 2.46614 2.47950 Alpha virt. eigenvalues -- 2.48825 2.49944 2.50154 2.50942 2.51186 Alpha virt. eigenvalues -- 2.51832 2.53706 2.54735 2.55283 2.56781 Alpha virt. eigenvalues -- 2.57992 2.58197 2.58865 2.59342 2.59773 Alpha virt. eigenvalues -- 2.60158 2.60223 2.61253 2.62149 2.62308 Alpha virt. eigenvalues -- 2.62637 2.65127 2.65682 2.66826 2.67282 Alpha virt. eigenvalues -- 2.68963 2.69284 2.69672 2.70076 2.71234 Alpha virt. eigenvalues -- 2.72966 2.74106 2.76156 2.77076 2.77393 Alpha virt. eigenvalues -- 2.78436 2.79644 2.80604 2.81579 2.83435 Alpha virt. eigenvalues -- 2.84414 2.84548 2.85446 2.88136 2.90034 Alpha virt. eigenvalues -- 2.91163 2.92615 2.92793 2.95238 2.95532 Alpha virt. eigenvalues -- 2.97863 2.99417 3.02750 3.05662 3.06593 Alpha virt. eigenvalues -- 3.07006 3.08395 3.10295 3.12023 3.14377 Alpha virt. eigenvalues -- 3.15378 3.19687 3.20308 3.20979 3.21370 Alpha virt. eigenvalues -- 3.25503 3.27333 3.28111 3.32391 3.33525 Alpha virt. eigenvalues -- 3.37452 3.38074 3.40711 3.42038 3.47307 Alpha virt. eigenvalues -- 3.48625 3.49412 3.49784 3.51704 3.53778 Alpha virt. eigenvalues -- 3.56097 3.57903 3.58938 3.80051 3.81376 Alpha virt. eigenvalues -- 3.85660 3.98835 4.04687 4.07807 4.09484 Alpha virt. eigenvalues -- 4.10541 4.12178 4.16163 4.16863 4.17619 Alpha virt. eigenvalues -- 4.19491 4.20819 4.24619 4.30653 4.34193 Alpha virt. eigenvalues -- 4.38217 4.39138 4.43497 4.44730 4.45253 Alpha virt. eigenvalues -- 4.45989 4.50438 4.54741 4.61419 4.66067 Alpha virt. eigenvalues -- 4.66370 4.78006 4.89002 4.93091 5.33587 Alpha virt. eigenvalues -- 5.73801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.324837 -0.000069 -0.000000 0.000016 0.000020 -0.083950 2 F -0.000069 9.099331 -0.000001 0.000014 -0.000429 -0.000001 3 F -0.000000 -0.000001 9.086011 0.000000 -0.000000 -0.000000 4 O 0.000016 0.000014 0.000000 8.234443 -0.005564 0.003508 5 N 0.000020 -0.000429 -0.000000 -0.005564 6.767681 0.000006 6 N -0.083950 -0.000001 -0.000000 0.003508 0.000006 6.900962 7 N -0.000001 -0.000003 -0.000000 -0.019385 0.258766 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.075734 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002121 0.001058 0.000000 0.224844 -0.036625 -0.003322 11 C -0.064913 -0.006727 -0.000000 -0.064960 0.003811 -0.063518 12 C 0.002626 -0.003757 -0.000000 -0.044666 0.226296 -0.003231 13 C -0.000207 -0.059552 0.000020 -0.056154 -0.009749 0.000019 14 C 0.003330 0.000092 -0.000000 -0.003134 -0.000083 -0.006266 15 C 0.298106 -0.000001 0.000000 -0.003283 0.000320 0.440750 16 C -0.000061 0.273436 0.003384 0.003083 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0.000001 18 C -0.000069 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.364279 0.005323 -0.000009 20 C 0.000002 -0.000053 -0.027401 0.005180 0.374802 0.000002 21 C 0.000000 0.001244 -0.000000 0.000001 -0.000000 0.394006 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002861 -0.028787 -0.034773 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000389 0.000017 -0.000000 0.000000 0.005479 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004324 -0.000181 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000431 -0.000020 -0.000000 -0.000000 -0.000046 34 H -0.000007 0.000095 -0.000040 -0.000000 0.000000 0.001570 35 H -0.027053 -0.000146 0.000044 0.000000 -0.000000 -0.000000 36 H -0.026342 -0.000050 0.000011 -0.000001 -0.000003 -0.000000 37 H 0.551581 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343002 -0.000158 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000158 0.518138 0.000010 -0.004261 0.000000 40 H 0.000000 -0.000000 0.000010 0.503481 -0.000106 0.000003 41 H 0.000000 0.000001 -0.004261 -0.000106 0.517470 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.461014 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 -0.000095 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000003 -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 -0.028741 0.000000 -0.000023 0.000126 -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 0.000193 -0.000000 -0.000000 5 N 0.000000 0.004926 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003853 -0.000000 0.000017 0.017708 0.000001 -0.000003 7 N 0.000000 -0.046824 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039745 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000519 0.000512 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000064 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 0.000012 -0.000000 -0.000000 15 C 0.002457 -0.000000 0.000001 -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 -0.005013 0.000000 -0.010304 -0.010658 -0.000163 -0.000155 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 0.005865 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364092 -0.000000 0.004380 0.000678 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005847 0.000000 -0.033752 -0.040976 0.002630 0.002861 25 C 0.000000 0.405179 0.000000 -0.000000 0.000000 0.000000 26 C 0.002359 -0.000000 0.375251 0.004397 -0.026923 0.000450 27 C -0.000186 0.000000 0.004415 0.377236 0.000526 -0.027274 28 C 0.000084 0.000000 -0.031790 0.000422 0.380796 0.003763 29 C 0.000002 -0.000000 0.000484 -0.033440 0.003679 0.381418 30 C 0.000000 -0.000000 0.003426 0.003620 -0.039431 -0.040321 31 C 0.000000 0.000000 -0.000196 -0.000181 -0.005078 -0.005238 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000009 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 0.000211 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.457586 -0.000000 0.002381 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492443 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002381 -0.000000 0.526937 -0.000128 -0.004153 0.000014 46 H -0.000009 -0.000000 -0.000128 0.517219 0.000014 -0.004174 47 H -0.000001 -0.000000 -0.004153 0.000014 0.511613 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004174 -0.000127 0.513444 Mulliken charges: 1 1 S 0.316934 2 F -0.298838 3 F -0.298150 4 O -0.583471 5 N -0.290606 6 N -0.469008 7 N -0.328216 8 N -0.519148 9 N -0.535672 10 C 0.213196 11 C -0.153217 12 C -0.112673 13 C -0.017059 14 C -0.383842 15 C 0.032152 16 C 0.343151 17 C -0.152856 18 C 0.254870 19 C -0.242656 20 C -0.194029 21 C 0.279199 22 C -0.395039 23 C 0.361010 24 C 0.047315 25 C 0.208996 26 C -0.157650 27 C -0.147997 28 C -0.117784 29 C -0.111134 30 C 0.028511 31 C 0.279161 32 H 0.166885 33 H 0.199404 34 H 0.186791 35 H 0.161176 36 H 0.146263 37 H 0.147950 38 H 0.351497 39 H 0.163750 40 H 0.182062 41 H 0.168632 42 H 0.202550 43 H 0.207023 44 H 0.178389 45 H 0.163042 46 H 0.168211 47 H 0.176097 48 H 0.174828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316934 2 F -0.298838 3 F -0.298150 4 O -0.231975 5 N -0.290606 6 N -0.469008 7 N -0.328216 8 N -0.519148 9 N -0.535672 10 C 0.213196 11 C 0.013668 12 C 0.273522 13 C -0.017059 14 C 0.071547 15 C 0.032152 16 C 0.343151 17 C 0.010894 18 C 0.254870 19 C -0.060594 20 C -0.025397 21 C 0.481749 22 C -0.188015 23 C 0.361010 24 C 0.047315 25 C 0.387385 26 C 0.005392 27 C 0.020213 28 C 0.058312 29 C 0.063695 30 C 0.028511 31 C 0.279161 Electronic spatial extent (au): = 17426.4877 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4630 Y= -3.3247 Z= 5.6320 Tot= 8.5216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.9746 YY= -190.3459 ZZ= -164.6342 XY= -4.0214 XZ= 26.2793 YZ= -6.0191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6564 YY= 11.9724 ZZ= 37.6840 XY= -4.0214 XZ= 26.2793 YZ= -6.0191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -635.8485 YYY= 10.6858 ZZZ= -33.9810 XYY= 11.1613 XXY= -135.2120 XXZ= 232.3738 XZZ= -26.4170 YZZ= 14.7546 YYZ= -37.0469 XYZ= 27.6902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25764.6292 YYYY= -2954.5517 ZZZZ= -1933.2022 XXXY= -597.8360 XXXZ= 1729.0953 YYYX= 388.3910 YYYZ= 8.8437 ZZZX= 56.0970 ZZZY= 121.1191 XXYY= -3890.9979 XXZZ= -3375.1926 YYZZ= -812.5165 XXYZ= 81.6339 YYXZ= 63.9697 ZZXY= -40.0429 N-N= 3.094264435547D+03 E-N=-1.038818582185D+04 KE= 1.781204504729D+03 THE CAUTIOUS SELDOM ERR...CONFUCIUS Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 26 18:43:58 2023. Job cpu time: 1 days 18 hours 21 minutes 6.6 seconds. Elapsed time: 0 days 10 hours 36 minutes 6.5 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1